Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Cu10pyrZ00.gjf Output=Cu10pyrZ00.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-26127.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 26128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 29-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Cu10pyrZ00.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz Opt Geom=connectivity Pop=Regular nosymm Density=Curr ent Freq=Raman ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/22=-1,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,22=-1,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,22=-1,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jul 29 16:13:57 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /share/apps//g03/l101.exe) ---------- Cu10pyrZ00 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu Cu 1 B1 Cu 2 B2 1 A1 Cu 2 B3 1 A2 3 D1 0 Cu 3 B4 2 A3 1 D2 0 Cu 5 B5 3 A4 2 D3 0 Cu 6 B6 5 A5 3 D4 0 Cu 7 B7 6 A6 5 D5 0 Cu 8 B8 7 A7 6 D6 0 Cu 4 B9 2 A8 1 D7 0 N 1 B10 7 A9 6 D8 0 C 11 B11 1 A10 7 D9 0 C 11 B12 1 A11 7 D10 0 C 12 B13 11 A12 1 D11 0 H 12 B14 11 A13 1 D12 0 C 13 B15 11 A14 1 D13 0 H 13 B16 11 A15 1 D14 0 C 16 B17 13 A16 11 D15 0 H 14 B18 12 A17 11 D16 0 H 16 B19 13 A18 11 D17 0 H 18 B20 16 A19 13 D18 0 Variables: B1 6.03811 B2 2.81459 B3 2.39092 B4 2.42878 B5 2.53556 B6 2.4233 B7 2.43795 B8 2.43486 B9 2.41966 B10 1.87 B11 1.34721 B12 1.3474 B13 1.40688 B14 1.10458 B15 1.40696 B16 1.10466 B17 1.39598 B18 1.09743 B19 1.09744 B20 1.09926 A1 43.73507 A2 39.02256 A3 58.92352 A4 61.47491 A5 61.71267 A6 90.45268 A7 89.53576 A8 65.24379 A9 140.51194 A10 121.39473 A11 121.39473 A12 123.48284 A13 115.72 A14 123.49687 A15 115.70966 A16 118.50535 A17 120.36346 A18 120.36184 A19 120.62194 D1 179.89371 D2 -55.63811 D3 156.03337 D4 -128.33839 D5 102.65572 D6 0.28805 D7 -51.23239 D8 123.13136 D9 -132.22968 D10 47.77032 D11 180. D12 0. D13 179.99328 D14 0.0045 D15 0.0051 D16 179.99407 D17 -179.99624 D18 179.93544 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 63 63 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 NucSpn= 3 3 3 3 3 3 3 3 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Tue Jul 29 16:14:07 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.5909 estimate D2E/DX2 ! ! R2 R(1,7) 2.574 estimate D2E/DX2 ! ! R3 R(1,8) 2.5956 estimate D2E/DX2 ! ! R4 R(1,9) 2.5905 estimate D2E/DX2 ! ! R5 R(1,11) 1.87 estimate D2E/DX2 ! ! R6 R(2,3) 2.8146 estimate D2E/DX2 ! ! R7 R(2,4) 2.3909 estimate D2E/DX2 ! ! R8 R(2,5) 2.6007 estimate D2E/DX2 ! ! R9 R(2,10) 2.5935 estimate D2E/DX2 ! ! R10 R(3,5) 2.4288 estimate D2E/DX2 ! ! R11 R(3,6) 2.539 estimate D2E/DX2 ! ! R12 R(3,9) 2.5399 estimate D2E/DX2 ! ! R13 R(3,10) 2.4443 estimate D2E/DX2 ! ! R14 R(4,5) 2.4452 estimate D2E/DX2 ! ! R15 R(4,7) 2.5421 estimate D2E/DX2 ! ! R16 R(4,8) 2.5292 estimate D2E/DX2 ! ! R17 R(4,10) 2.4197 estimate D2E/DX2 ! ! R18 R(5,6) 2.5356 estimate D2E/DX2 ! ! R19 R(5,7) 2.5452 estimate D2E/DX2 ! ! R20 R(6,7) 2.4233 estimate D2E/DX2 ! ! R21 R(6,9) 2.4374 estimate D2E/DX2 ! ! R22 R(7,8) 2.4379 estimate D2E/DX2 ! ! R23 R(8,9) 2.4349 estimate D2E/DX2 ! ! R24 R(8,10) 2.5276 estimate D2E/DX2 ! ! R25 R(9,10) 2.5452 estimate D2E/DX2 ! ! R26 R(11,12) 1.3472 estimate D2E/DX2 ! ! R27 R(11,13) 1.3474 estimate D2E/DX2 ! ! R28 R(12,14) 1.4069 estimate D2E/DX2 ! ! R29 R(12,15) 1.1046 estimate D2E/DX2 ! ! R30 R(13,16) 1.407 estimate D2E/DX2 ! ! R31 R(13,17) 1.1047 estimate D2E/DX2 ! ! R32 R(14,18) 1.3961 estimate D2E/DX2 ! ! R33 R(14,19) 1.0974 estimate D2E/DX2 ! ! R34 R(16,18) 1.396 estimate D2E/DX2 ! ! R35 R(16,20) 1.0974 estimate D2E/DX2 ! ! R36 R(18,21) 1.0993 estimate D2E/DX2 ! ! A1 A(6,1,8) 83.423 estimate D2E/DX2 ! ! A2 A(6,1,11) 136.0547 estimate D2E/DX2 ! ! A3 A(7,1,9) 83.2816 estimate D2E/DX2 ! ! A4 A(7,1,11) 140.5119 estimate D2E/DX2 ! ! A5 A(8,1,11) 140.4221 estimate D2E/DX2 ! ! A6 A(9,1,11) 136.1046 estimate D2E/DX2 ! ! A7 A(3,2,4) 82.7576 estimate D2E/DX2 ! ! A8 A(5,2,10) 82.6574 estimate D2E/DX2 ! ! A9 A(2,3,6) 116.0463 estimate D2E/DX2 ! ! A10 A(2,3,9) 115.9376 estimate D2E/DX2 ! ! A11 A(5,3,9) 101.4048 estimate D2E/DX2 ! ! A12 A(5,3,10) 89.4786 estimate D2E/DX2 ! ! A13 A(6,3,10) 101.2318 estimate D2E/DX2 ! ! A14 A(2,4,7) 124.6771 estimate D2E/DX2 ! ! A15 A(2,4,8) 124.9218 estimate D2E/DX2 ! ! A16 A(5,4,8) 101.5559 estimate D2E/DX2 ! ! A17 A(5,4,10) 89.6694 estimate D2E/DX2 ! ! A18 A(7,4,10) 101.3487 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.4009 estimate D2E/DX2 ! ! A20 A(2,5,7) 116.2414 estimate D2E/DX2 ! ! A21 A(3,5,4) 90.3065 estimate D2E/DX2 ! ! A22 A(3,5,7) 101.3423 estimate D2E/DX2 ! ! A23 A(4,5,6) 101.3496 estimate D2E/DX2 ! ! A24 A(1,6,3) 120.4259 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.451 estimate D2E/DX2 ! ! A26 A(3,6,7) 101.6726 estimate D2E/DX2 ! ! A27 A(5,6,9) 101.2878 estimate D2E/DX2 ! ! A28 A(7,6,9) 89.8183 estimate D2E/DX2 ! ! A29 A(1,7,4) 120.5715 estimate D2E/DX2 ! ! A30 A(1,7,5) 120.7404 estimate D2E/DX2 ! ! A31 A(4,7,6) 101.7734 estimate D2E/DX2 ! ! A32 A(5,7,8) 101.3024 estimate D2E/DX2 ! ! A33 A(6,7,8) 90.4527 estimate D2E/DX2 ! ! A34 A(1,8,4) 120.2283 estimate D2E/DX2 ! ! A35 A(1,8,10) 120.5635 estimate D2E/DX2 ! ! A36 A(4,8,9) 101.6348 estimate D2E/DX2 ! ! A37 A(7,8,9) 89.5358 estimate D2E/DX2 ! ! A38 A(7,8,10) 101.2542 estimate D2E/DX2 ! ! A39 A(1,9,3) 120.4061 estimate D2E/DX2 ! ! A40 A(1,9,10) 120.0804 estimate D2E/DX2 ! ! A41 A(3,9,8) 101.6003 estimate D2E/DX2 ! ! A42 A(6,9,8) 90.1918 estimate D2E/DX2 ! ! A43 A(6,9,10) 101.245 estimate D2E/DX2 ! ! A44 A(2,10,8) 116.8501 estimate D2E/DX2 ! ! A45 A(2,10,9) 124.209 estimate D2E/DX2 ! ! A46 A(3,10,4) 90.5434 estimate D2E/DX2 ! ! A47 A(3,10,8) 101.686 estimate D2E/DX2 ! ! A48 A(4,10,9) 101.5976 estimate D2E/DX2 ! ! A49 A(1,11,12) 121.3947 estimate D2E/DX2 ! ! A50 A(1,11,13) 121.3947 estimate D2E/DX2 ! ! A51 A(12,11,13) 117.2105 estimate D2E/DX2 ! ! A52 A(11,12,14) 123.4828 estimate D2E/DX2 ! ! A53 A(11,12,15) 115.72 estimate D2E/DX2 ! ! A54 A(14,12,15) 120.7972 estimate D2E/DX2 ! ! A55 A(11,13,16) 123.4969 estimate D2E/DX2 ! ! A56 A(11,13,17) 115.7097 estimate D2E/DX2 ! ! A57 A(16,13,17) 120.7935 estimate D2E/DX2 ! ! A58 A(12,14,18) 118.5252 estimate D2E/DX2 ! ! A59 A(12,14,19) 120.3635 estimate D2E/DX2 ! ! A60 A(18,14,19) 121.1114 estimate D2E/DX2 ! ! A61 A(13,16,18) 118.5054 estimate D2E/DX2 ! ! A62 A(13,16,20) 120.3618 estimate D2E/DX2 ! ! A63 A(18,16,20) 121.1328 estimate D2E/DX2 ! ! A64 A(14,18,16) 118.7792 estimate D2E/DX2 ! ! A65 A(14,18,21) 120.5988 estimate D2E/DX2 ! ! A66 A(16,18,21) 120.6219 estimate D2E/DX2 ! ! D1 D(8,1,6,3) -33.7528 estimate D2E/DX2 ! ! D2 D(8,1,6,5) 33.6871 estimate D2E/DX2 ! ! D3 D(11,1,6,3) 142.9903 estimate D2E/DX2 ! ! D4 D(11,1,6,5) -149.5698 estimate D2E/DX2 ! ! D5 D(9,1,7,4) 34.318 estimate D2E/DX2 ! ! D6 D(9,1,7,5) -33.6201 estimate D2E/DX2 ! ! D7 D(11,1,7,4) -149.2591 estimate D2E/DX2 ! ! D8 D(11,1,7,5) 142.8028 estimate D2E/DX2 ! ! D9 D(6,1,8,4) -34.1295 estimate D2E/DX2 ! ! D10 D(6,1,8,10) 33.256 estimate D2E/DX2 ! ! D11 D(11,1,8,4) 149.4183 estimate D2E/DX2 ! ! D12 D(11,1,8,10) -143.1963 estimate D2E/DX2 ! ! D13 D(7,1,9,3) 33.8185 estimate D2E/DX2 ! ! D14 D(7,1,9,10) -33.7973 estimate D2E/DX2 ! ! D15 D(11,1,9,3) -142.901 estimate D2E/DX2 ! ! D16 D(11,1,9,10) 149.4831 estimate D2E/DX2 ! ! D17 D(6,1,11,12) -42.7588 estimate D2E/DX2 ! ! D18 D(6,1,11,13) 137.2412 estimate D2E/DX2 ! ! D19 D(7,1,11,12) -132.2297 estimate D2E/DX2 ! ! D20 D(7,1,11,13) 47.7703 estimate D2E/DX2 ! ! D21 D(8,1,11,12) 132.1592 estimate D2E/DX2 ! ! D22 D(8,1,11,13) -47.8408 estimate D2E/DX2 ! ! D23 D(9,1,11,12) 42.643 estimate D2E/DX2 ! ! D24 D(9,1,11,13) -137.357 estimate D2E/DX2 ! ! D25 D(4,2,3,6) -32.3331 estimate D2E/DX2 ! ! D26 D(4,2,3,9) 32.2085 estimate D2E/DX2 ! ! D27 D(3,2,4,7) 35.6582 estimate D2E/DX2 ! ! D28 D(3,2,4,8) -36.0088 estimate D2E/DX2 ! ! D29 D(10,2,5,6) 23.6635 estimate D2E/DX2 ! ! D30 D(10,2,5,7) -42.8268 estimate D2E/DX2 ! ! D31 D(5,2,10,8) 43.3219 estimate D2E/DX2 ! ! D32 D(5,2,10,9) -23.9277 estimate D2E/DX2 ! ! D33 D(9,3,5,4) -60.2798 estimate D2E/DX2 ! ! D34 D(9,3,5,7) 0.3698 estimate D2E/DX2 ! ! D35 D(10,3,5,4) 0.3464 estimate D2E/DX2 ! ! D36 D(10,3,5,7) 60.996 estimate D2E/DX2 ! ! D37 D(2,3,6,1) 85.921 estimate D2E/DX2 ! ! D38 D(2,3,6,7) 22.0697 estimate D2E/DX2 ! ! D39 D(10,3,6,1) 25.546 estimate D2E/DX2 ! ! D40 D(10,3,6,7) -38.3053 estimate D2E/DX2 ! ! D41 D(2,3,9,1) -86.1135 estimate D2E/DX2 ! ! D42 D(2,3,9,8) -21.7922 estimate D2E/DX2 ! ! D43 D(5,3,9,1) -25.2865 estimate D2E/DX2 ! ! D44 D(5,3,9,8) 39.0348 estimate D2E/DX2 ! ! D45 D(5,3,10,4) -0.35 estimate D2E/DX2 ! ! D46 D(5,3,10,8) -61.2597 estimate D2E/DX2 ! ! D47 D(6,3,10,4) 60.2506 estimate D2E/DX2 ! ! D48 D(6,3,10,8) -0.6591 estimate D2E/DX2 ! ! D49 D(8,4,5,3) 60.3042 estimate D2E/DX2 ! ! D50 D(8,4,5,6) -0.6176 estimate D2E/DX2 ! ! D51 D(10,4,5,3) -0.3499 estimate D2E/DX2 ! ! D52 D(10,4,5,6) -61.2718 estimate D2E/DX2 ! ! D53 D(2,4,7,1) -93.4255 estimate D2E/DX2 ! ! D54 D(2,4,7,6) -28.7059 estimate D2E/DX2 ! ! D55 D(10,4,7,1) -25.7906 estimate D2E/DX2 ! ! D56 D(10,4,7,6) 38.929 estimate D2E/DX2 ! ! D57 D(2,4,8,1) 93.248 estimate D2E/DX2 ! ! D58 D(2,4,8,9) 29.1437 estimate D2E/DX2 ! ! D59 D(5,4,8,1) 25.7259 estimate D2E/DX2 ! ! D60 D(5,4,8,9) -38.3784 estimate D2E/DX2 ! ! D61 D(5,4,10,3) 0.3477 estimate D2E/DX2 ! ! D62 D(5,4,10,9) 60.9744 estimate D2E/DX2 ! ! D63 D(7,4,10,3) -60.2836 estimate D2E/DX2 ! ! D64 D(7,4,10,9) 0.3431 estimate D2E/DX2 ! ! D65 D(2,5,6,1) -81.5093 estimate D2E/DX2 ! ! D66 D(2,5,6,9) -17.566 estimate D2E/DX2 ! ! D67 D(4,5,6,1) -24.5651 estimate D2E/DX2 ! ! D68 D(4,5,6,9) 39.3781 estimate D2E/DX2 ! ! D69 D(2,5,7,1) 95.6457 estimate D2E/DX2 ! ! D70 D(2,5,7,8) 31.2701 estimate D2E/DX2 ! ! D71 D(3,5,7,1) 24.7829 estimate D2E/DX2 ! ! D72 D(3,5,7,8) -39.5927 estimate D2E/DX2 ! ! D73 D(3,6,7,4) -0.0787 estimate D2E/DX2 ! ! D74 D(3,6,7,8) 60.3442 estimate D2E/DX2 ! ! D75 D(9,6,7,4) -60.7106 estimate D2E/DX2 ! ! D76 D(9,6,7,8) -0.2877 estimate D2E/DX2 ! ! D77 D(5,6,9,8) -60.773 estimate D2E/DX2 ! ! D78 D(5,6,9,10) -0.4003 estimate D2E/DX2 ! ! D79 D(7,6,9,8) 0.2881 estimate D2E/DX2 ! ! D80 D(7,6,9,10) 60.6608 estimate D2E/DX2 ! ! D81 D(5,7,8,9) 61.0826 estimate D2E/DX2 ! ! D82 D(5,7,8,10) 0.1167 estimate D2E/DX2 ! ! D83 D(6,7,8,9) 0.288 estimate D2E/DX2 ! ! D84 D(6,7,8,10) -60.6778 estimate D2E/DX2 ! ! D85 D(4,8,9,3) -0.2074 estimate D2E/DX2 ! ! D86 D(4,8,9,6) 60.4827 estimate D2E/DX2 ! ! D87 D(7,8,9,3) -60.9764 estimate D2E/DX2 ! ! D88 D(7,8,9,6) -0.2864 estimate D2E/DX2 ! ! D89 D(1,8,10,2) -95.109 estimate D2E/DX2 ! ! D90 D(1,8,10,3) -24.178 estimate D2E/DX2 ! ! D91 D(7,8,10,2) -31.7912 estimate D2E/DX2 ! ! D92 D(7,8,10,3) 39.1398 estimate D2E/DX2 ! ! D93 D(1,9,10,2) 82.3862 estimate D2E/DX2 ! ! D94 D(1,9,10,4) 24.7717 estimate D2E/DX2 ! ! D95 D(6,9,10,2) 18.424 estimate D2E/DX2 ! ! D96 D(6,9,10,4) -39.1905 estimate D2E/DX2 ! ! D97 D(1,11,12,14) 180.0 estimate D2E/DX2 ! ! D98 D(1,11,12,15) 0.0 estimate D2E/DX2 ! ! D99 D(13,11,12,14) 0.0 estimate D2E/DX2 ! ! D100 D(13,11,12,15) 180.0 estimate D2E/DX2 ! ! D101 D(1,11,13,16) 179.9933 estimate D2E/DX2 ! ! D102 D(1,11,13,17) 0.0045 estimate D2E/DX2 ! ! D103 D(12,11,13,16) -0.0067 estimate D2E/DX2 ! ! D104 D(12,11,13,17) -179.9955 estimate D2E/DX2 ! ! D105 D(11,12,14,18) 0.0081 estimate D2E/DX2 ! ! D106 D(11,12,14,19) 179.9941 estimate D2E/DX2 ! ! D107 D(15,12,14,18) -179.9919 estimate D2E/DX2 ! ! D108 D(15,12,14,19) -0.0059 estimate D2E/DX2 ! ! D109 D(11,13,16,18) 0.0051 estimate D2E/DX2 ! ! D110 D(11,13,16,20) -179.9962 estimate D2E/DX2 ! ! D111 D(17,13,16,18) 179.9933 estimate D2E/DX2 ! ! D112 D(17,13,16,20) -0.008 estimate D2E/DX2 ! ! D113 D(12,14,18,16) -0.0094 estimate D2E/DX2 ! ! D114 D(12,14,18,21) -179.9416 estimate D2E/DX2 ! ! D115 D(19,14,18,16) -179.9953 estimate D2E/DX2 ! ! D116 D(19,14,18,21) 0.0726 estimate D2E/DX2 ! ! D117 D(13,16,18,14) 0.0033 estimate D2E/DX2 ! ! D118 D(13,16,18,21) 179.9354 estimate D2E/DX2 ! ! D119 D(20,16,18,14) -179.9953 estimate D2E/DX2 ! ! D120 D(20,16,18,21) -0.0632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 16:14:22 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 29 0 0.000000 0.000000 6.038112 3 29 0 1.945798 0.000000 4.004445 4 29 0 -1.505384 0.002793 4.180611 5 29 0 0.230749 -1.717181 4.098606 6 29 0 1.322836 -1.217755 1.865449 7 29 0 -1.097434 -1.214450 1.986491 8 29 0 -1.112686 1.223408 2.000576 9 29 0 1.318488 1.219663 1.866731 10 29 0 0.204665 1.712830 4.101527 11 7 0 0.000000 0.000000 -1.870000 12 6 0 1.149970 0.002554 -2.571801 13 6 0 -1.150137 -0.002554 -2.571903 14 6 0 1.201231 0.002668 -3.977745 15 1 0 2.077552 0.004614 -1.972058 16 6 0 -1.201746 -0.002531 -3.977919 17 1 0 -2.077674 -0.004536 -1.971952 18 6 0 -0.000267 0.000172 -4.688686 19 1 0 2.167714 0.004912 -4.497607 20 1 0 -2.168377 -0.004623 -4.497521 21 1 0 0.000013 -0.000787 -5.787950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.038112 0.000000 3 Cu 4.452157 2.814593 0.000000 4 Cu 4.443388 2.390920 3.455676 0.000000 5 Cu 4.449779 2.600700 2.428779 2.445239 0.000000 6 Cu 2.590892 4.543560 2.538958 3.853380 2.535561 7 Cu 2.573985 4.369769 3.848154 2.542099 2.545160 8 Cu 2.595593 4.363083 3.855715 2.529163 3.854039 9 Cu 2.590497 4.541631 2.539866 3.848255 3.845712 10 Cu 4.449517 2.593460 2.444332 2.419659 3.430112 11 N 1.870000 7.908112 6.188314 6.235069 6.215000 12 C 2.817197 8.686371 6.624225 7.255754 6.949589 13 C 2.817358 8.686494 7.268643 6.761854 7.024421 14 C 4.155168 10.087634 8.016841 8.595611 8.314275 15 H 2.864482 8.275208 5.977957 7.119885 6.574817 16 C 4.155483 10.087868 8.580511 8.164180 8.379877 17 H 2.864497 8.275136 7.204558 6.179126 6.716670 18 C 4.688686 10.726798 8.908294 8.996100 8.956516 19 H 4.992742 10.756411 8.504949 9.423540 8.978436 20 H 4.992953 10.756460 9.445098 8.703424 9.087468 21 H 5.787950 11.826062 9.983841 10.081589 10.037094 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423297 0.000000 8 Cu 3.450987 2.437947 0.000000 9 Cu 2.437423 3.431608 2.434858 0.000000 10 Cu 3.852101 3.838985 2.527635 2.545217 0.000000 11 N 4.145649 4.189484 4.209057 4.145979 6.215690 12 C 4.605239 5.225892 5.245640 4.605466 6.953557 13 C 5.223256 4.717036 4.734127 5.223925 7.022300 14 C 5.970522 6.506716 6.525699 5.970990 8.318199 15 H 4.097590 5.218885 5.238788 4.097417 6.581348 16 C 6.480373 6.087185 6.103545 6.481147 8.378419 17 H 5.268873 4.253708 4.268492 5.269541 6.711599 18 C 6.796370 6.872924 6.890575 6.797041 8.957848 19 H 6.534311 7.361492 7.380524 6.534646 8.984189 20 H 7.358509 6.682291 6.696851 7.359402 9.084305 21 H 7.861641 7.944766 7.962280 7.862698 10.038930 11 12 13 14 15 11 N 0.000000 12 C 1.347205 0.000000 13 C 1.347401 2.300113 0.000000 14 C 2.426016 1.406878 2.739590 0.000000 15 H 2.080062 1.104584 3.282962 2.188772 0.000000 16 C 2.426422 2.740030 1.406963 2.402983 3.844129 17 H 2.080179 3.282919 1.104658 3.843758 4.155236 18 C 2.818686 2.409202 2.408938 1.396081 3.420149 19 H 3.406365 2.178195 3.836212 1.097428 2.527158 20 H 3.406721 3.836649 2.178261 3.409470 4.940239 21 H 3.917950 3.415557 3.415524 2.172506 4.344794 16 17 18 19 20 16 C 0.000000 17 H 2.188871 0.000000 18 C 1.395977 3.419984 0.000000 19 H 3.409309 4.939872 2.176390 0.000000 20 H 1.097436 2.527197 2.176527 4.336101 0.000000 21 H 2.172657 4.344956 1.099264 2.522686 2.523319 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3201514 0.0945289 0.0929490 Leave Link 202 at Tue Jul 29 16:14:35 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3735.6439921712 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 16:14:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6787 LenP2D= 26639. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205018 NUsed= 214462 NTot= 214494 NSgBfM= 298 298 298 298. Leave Link 302 at Tue Jul 29 16:15:09 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 16:15:20 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2379.04797546125 Leave Link 401 at Tue Jul 29 16:15:48 2008, MaxMem= 1009254400 cpu: 61.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214461 words used for storage of precomputed grid. IEnd= 558259 IEndB= 558259 NGot=1009254400 MDV=1008805502 LenX=1008805502 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2205.64811346234 DIIS: error= 1.37D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2205.64811346234 IErMin= 1 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 5.11D+00 BMatP= 5.11D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.487 Goal= None Shift= 0.000 GapD= -0.487 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.37D+00 MaxDP=1.67D+02 OVMax= 9.41D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.96D-01 CP: 1.33D+00 E= -2204.24577048050 Delta-E= 1.402342981842 Rises=F Damp=T DIIS: error= 4.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2205.64811346234 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 4.62D-02 EMaxC= 1.00D-01 BMatC= 8.86D-01 BMatP= 5.11D+00 IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 Coeff-Com: -0.238D+00 0.124D+01 Coeff-En: 0.659D+00 0.341D+00 Coeff: 0.177D+00 0.823D+00 Gap= -0.011 Goal= None Shift= 0.000 RMSDP=2.84D-01 MaxDP=2.00D+01 DE= 1.40D+00 OVMax= 9.66D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.47D-02 CP: 1.05D+00 7.50D-02 E= -2154.21960886823 Delta-E= 50.026161612266 Rises=F Damp=F DIIS: error= 1.36D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2205.64811346234 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 1.82D+01 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.596D+00 0.342D+00 0.623D-01 Coeff: 0.596D+00 0.342D+00 0.623D-01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.08D-02 MaxDP=2.85D+00 DE= 5.00D+01 OVMax= 9.81D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-02 CP: 1.00D+00 6.24D-02 3.04D-01 E= -2179.70280229391 Delta-E= -25.483193425676 Rises=F Damp=F DIIS: error= 3.77D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -2205.64811346234 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 3.77D-01 EMaxC= 1.00D-01 BMatC= 3.76D+01 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.753D+00 0.121D-01 0.499D-01 0.185D+00 Coeff: 0.753D+00 0.121D-01 0.499D-01 0.185D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.44D-02 MaxDP=1.05D+00 DE=-2.55D+01 OVMax= 9.93D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-02 CP: 1.02D+00 4.28D-02 3.01D-01 5.20D-01 E= -2186.93204626762 Delta-E= -7.229243973710 Rises=F Damp=F DIIS: error= 3.77D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -2205.64811346234 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 3.77D-01 EMaxC= 1.00D-01 BMatC= 3.13D+01 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.711D+00 0.539D-02 0.298D-01 0.156D+00 0.973D-01 Coeff: 0.711D+00 0.539D-02 0.298D-01 0.156D+00 0.973D-01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=2.69D-02 MaxDP=1.35D+00 DE=-7.23D+00 OVMax= 6.45D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-02 CP: 9.70D-01 1.69D-02 1.17D-01 2.37D-01 9.92D-02 E= -2207.57621041159 Delta-E= -20.644164143971 Rises=F Damp=F DIIS: error= 1.26D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2207.57621041159 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 1.26D-01 EMaxC= 1.00D-01 BMatC= 3.99D+00 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.370D+00 0.354D-02 0.000D+00 0.000D+00 0.404D-01 0.586D+00 Coeff: 0.370D+00 0.354D-02 0.000D+00 0.000D+00 0.404D-01 0.586D+00 Gap= -0.044 Goal= None Shift= 0.000 RMSDP=2.31D-02 MaxDP=1.27D+00 DE=-2.06D+01 OVMax= 7.77D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-02 CP: 9.48D-01 2.64D-02 9.54D-02 4.72D-01 -4.85D-02 CP: -3.54D-01 E= -2167.17457516554 Delta-E= 40.401635246050 Rises=F Damp=F DIIS: error= 2.04D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2207.57621041159 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 2.04D-01 EMaxC= 1.00D-01 BMatC= 1.54D+01 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.358D+00 0.000D+00 0.000D+00 0.000D+00 0.435D-01 0.551D+00 Coeff-En: 0.468D-01 Coeff: 0.358D+00 0.000D+00 0.000D+00 0.000D+00 0.435D-01 0.551D+00 Coeff: 0.468D-01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.55D-02 MaxDP=7.83D-01 DE= 4.04D+01 OVMax= 9.33D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 8.49D-03 CP: 9.64D-01 1.60D-02 6.83D-02 2.62D-01 5.97D-02 CP: -5.51D-03 3.82D-01 E= -2207.20508945554 Delta-E= -40.030514289996 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2207.57621041159 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 1.07D-01 EMaxC= 1.00D-01 BMatC= 4.19D+00 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.170D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.462D+00 Coeff-En: 0.866D-03 0.367D+00 Coeff: 0.170D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.462D+00 Coeff: 0.866D-03 0.367D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.44D-02 MaxDP=6.76D-01 DE=-4.00D+01 OVMax= 8.43D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 9.36D-03 CP: 9.43D-01 9.93D-03 4.58D-02 1.33D-01 -6.65D-02 CP: 3.14D-01 2.34D-01 -8.75D-03 E= -2187.42000551572 Delta-E= 19.785083939822 Rises=F Damp=F DIIS: error= 8.34D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -2207.57621041159 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 8.34D-01 EMaxC= 1.00D-01 BMatC= 3.49D+01 BMatP= 8.86D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.162D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.448D+00 Coeff-En: 0.000D+00 0.357D+00 0.324D-01 Coeff: 0.162D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.448D+00 Coeff: 0.000D+00 0.357D+00 0.324D-01 Gap= -0.017 Goal= None Shift= 0.000 RMSDP=9.87D-03 MaxDP=6.85D-01 DE= 1.98D+01 OVMax= 8.62D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 4.63D-03 CP: 9.55D-01 2.56D-03 1.51D-02 9.83D-02 -2.36D-02 CP: 3.81D-01 1.20D-01 3.00D-01 2.19D-01 E= -2209.56757995529 Delta-E= -22.147574439570 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2209.56757995529 IErMin=10 ErrMin= 4.25D-02 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 6.05D-01 BMatP= 8.86D-01 IDIUse=3 WtCom= 5.75D-01 WtEn= 4.25D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.411D-01 0.151D+00 0.144D-01-0.677D-02 0.850D-02 0.197D+00 Coeff-Com: 0.156D-01 0.148D+00-0.580D-02 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.168D+00 Coeff-En: 0.000D+00 0.153D+00 0.000D+00 0.679D+00 Coeff: -0.236D-01 0.870D-01 0.831D-02-0.390D-02 0.489D-02 0.185D+00 Coeff: 0.896D-02 0.150D+00-0.334D-02 0.587D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.40D-03 MaxDP=2.63D-01 DE=-2.21D+01 OVMax= 9.81D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 5.47D-03 CP: 9.75D-01 7.98D-03 4.72D-02 1.16D-01 1.39D-01 CP: 2.98D-01 1.15D-01 2.34D-01 7.26D-03 -2.85D-01 E= -2208.15393734560 Delta-E= 1.413642609683 Rises=F Damp=F DIIS: error= 5.25D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2209.56757995529 IErMin=10 ErrMin= 4.25D-02 ErrMax= 5.25D-02 EMaxC= 1.00D-01 BMatC= 1.75D+00 BMatP= 6.05D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 8 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.690D-01 Coeff-En: 0.000D+00 0.253D-01 0.000D+00 0.684D+00 0.221D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.690D-01 Coeff: 0.000D+00 0.253D-01 0.000D+00 0.684D+00 0.221D+00 Gap= -0.116 Goal= None Shift= 0.000 RMSDP=7.90D-03 MaxDP=2.66D-01 DE= 1.41D+00 OVMax= 8.11D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.93D-03 CP: 9.66D-01 1.14D-02 5.92D-02 2.46D-01 9.34D-02 CP: 4.05D-01 1.75D-01 4.05D-01 9.98D-03 3.53D-01 CP: 2.99D-01 E= -2209.50217786481 Delta-E= -1.348240519205 Rises=F Damp=F DIIS: error= 4.94D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2209.56757995529 IErMin=10 ErrMin= 4.25D-02 ErrMax= 4.94D-02 EMaxC= 1.00D-01 BMatC= 8.01D-01 BMatP= 6.05D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.521D+00 0.104D+00 0.375D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.521D+00 0.104D+00 0.375D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.49D-03 MaxDP=3.11D-01 DE=-1.35D+00 OVMax= 2.60D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 3.04D-03 CP: 9.61D-01 6.78D-03 4.64D-02 1.25D-01 7.27D-02 CP: 5.80D-01 1.19D-01 2.25D-01 -2.47D-02 2.62D-01 CP: 3.63D-01 2.57D-01 E= -2209.64082184933 Delta-E= -0.138643984520 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2209.64082184933 IErMin=10 ErrMin= 4.25D-02 ErrMax= 5.23D-02 EMaxC= 1.00D-01 BMatC= 5.96D-01 BMatP= 6.05D-01 IDIUse=3 WtCom= 5.75D-01 WtEn= 4.25D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.187D-02 0.107D-01-0.135D-03-0.114D-02-0.186D-02-0.573D-01 Coeff-Com: -0.184D-02-0.392D-01-0.320D-02 0.414D+00 0.324D-01 0.412D+00 Coeff-Com: 0.237D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.380D+00 0.000D+00 0.306D+00 Coeff-En: 0.313D+00 Coeff: -0.108D-02 0.616D-02-0.778D-04-0.657D-03-0.107D-02-0.330D-01 Coeff: -0.106D-02-0.225D-01-0.184D-02 0.400D+00 0.187D-01 0.367D+00 Coeff: 0.269D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.03D-03 MaxDP=1.39D-01 DE=-1.39D-01 OVMax= 1.15D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 1.72D-03 CP: 9.61D-01 5.26D-03 3.60D-02 1.46D-01 6.19D-02 CP: 3.77D-01 1.47D-01 3.58D-01 2.88D-02 5.49D-01 CP: 3.04D-01 4.37D-01 4.26D-01 E= -2210.01240163080 Delta-E= -0.371579781468 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.01240163080 IErMin=14 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.68D-02 BMatP= 5.96D-01 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.544D-02-0.125D-01-0.130D-02-0.176D-02-0.473D-03-0.357D-01 Coeff-Com: -0.194D-02-0.470D-01-0.330D-03 0.253D+00-0.116D-01 0.280D+00 Coeff-Com: 0.186D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.803D-01 0.920D+00 Coeff: 0.488D-02-0.112D-01-0.117D-02-0.158D-02-0.424D-03-0.320D-01 Coeff: -0.174D-02-0.421D-01-0.296D-03 0.227D+00-0.104D-01 0.251D+00 Coeff: 0.175D+00 0.443D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=4.65D-02 DE=-3.72D-01 OVMax= 4.25D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 8.92D-04 CP: 9.61D-01 5.47D-03 3.51D-02 1.49D-01 5.82D-02 CP: 4.37D-01 1.25D-01 2.97D-01 6.07D-02 5.80D-01 CP: 2.91D-01 5.60D-01 4.91D-01 2.77D-01 E= -2210.04526477883 Delta-E= -0.032863148039 Rises=F Damp=F DIIS: error= 7.24D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.04526477883 IErMin=15 ErrMin= 7.24D-03 ErrMax= 7.24D-03 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.68D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.24D-02 Coeff-Com: 0.228D-01-0.172D-01-0.389D-04-0.179D-02-0.284D-03 0.116D-01 Coeff-Com: 0.136D-02-0.158D-01-0.162D-02 0.487D-01-0.161D-01 0.544D-01 Coeff-Com: 0.205D-01 0.353D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.226D+00 0.774D+00 Coeff: 0.211D-01-0.159D-01-0.361D-04-0.166D-02-0.263D-03 0.107D-01 Coeff: 0.126D-02-0.147D-01-0.150D-02 0.452D-01-0.149D-01 0.505D-01 Coeff: 0.190D-01 0.344D+00 0.558D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.50D-04 MaxDP=2.00D-02 DE=-3.29D-02 OVMax= 2.97D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 3.32D-04 CP: 9.61D-01 5.21D-03 3.46D-02 1.49D-01 5.79D-02 CP: 4.32D-01 1.27D-01 2.98D-01 5.23D-02 5.92D-01 CP: 2.66D-01 5.27D-01 3.89D-01 5.09D-01 5.83D-01 E= -2210.05245571967 Delta-E= -0.007190940833 Rises=F Damp=F DIIS: error= 2.32D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2210.05245571967 IErMin=16 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 2.75D-03 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.112D-01-0.144D-01 0.352D-03-0.253D-03-0.684D-03-0.118D-02 Coeff-Com: 0.351D-03-0.218D-02-0.372D-03 0.644D-02-0.499D-02-0.980D-02 Coeff-Com: 0.129D-01 0.145D+00 0.355D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: 0.110D-01-0.140D-01 0.344D-03-0.247D-03-0.668D-03-0.116D-02 Coeff: 0.343D-03-0.213D-02-0.363D-03 0.630D-02-0.488D-02-0.957D-02 Coeff: 0.126D-01 0.142D+00 0.352D+00 0.509D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=1.11D-02 DE=-7.19D-03 OVMax= 1.83D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 9.61D-01 5.19D-03 3.45D-02 1.46D-01 5.53D-02 CP: 4.29D-01 1.27D-01 3.02D-01 5.21D-02 5.85D-01 CP: 2.78D-01 5.21D-01 4.35D-01 4.94D-01 6.83D-01 CP: 4.41D-01 E= -2210.05503951338 Delta-E= -0.002583793716 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2210.05503951338 IErMin=17 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 2.75D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.703D-02-0.105D-01 0.236D-03-0.913D-04-0.200D-04-0.426D-02 Coeff-Com: 0.224D-03 0.196D-02-0.292D-03-0.647D-02-0.208D-02-0.237D-01 Coeff-Com: 0.147D-01 0.385D-01 0.153D+00 0.335D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.690D-02-0.103D-01 0.231D-03-0.897D-04-0.197D-04-0.419D-02 Coeff: 0.220D-03 0.192D-02-0.287D-03-0.635D-02-0.204D-02-0.233D-01 Coeff: 0.144D-01 0.378D-01 0.150D+00 0.329D+00 0.506D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=3.25D-03 DE=-2.58D-03 OVMax= 3.78D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 9.45D-05 CP: 9.61D-01 5.13D-03 3.42D-02 1.45D-01 5.51D-02 CP: 4.29D-01 1.27D-01 3.02D-01 5.21D-02 5.86D-01 CP: 2.76D-01 5.09D-01 4.37D-01 4.91D-01 6.72D-01 CP: 5.57D-01 6.64D-01 E= -2210.05542512589 Delta-E= -0.000385612505 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2210.05542512589 IErMin=18 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.527D-02-0.627D-02 0.744D-04-0.123D-03 0.244D-03-0.434D-02 Coeff-Com: 0.171D-03 0.292D-02-0.259D-03-0.133D-01-0.123D-02-0.197D-01 Coeff-Com: 0.144D-01-0.161D-01 0.220D-02 0.855D-01 0.406D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.521D-02-0.620D-02 0.735D-04-0.122D-03 0.242D-03-0.429D-02 Coeff: 0.169D-03 0.289D-02-0.256D-03-0.131D-01-0.121D-02-0.195D-01 Coeff: 0.142D-01-0.159D-01 0.218D-02 0.846D-01 0.401D+00 0.550D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.87D-05 MaxDP=2.46D-03 DE=-3.86D-04 OVMax= 3.13D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 5.26D-05 CP: 9.61D-01 5.06D-03 3.40D-02 1.44D-01 5.51D-02 CP: 4.29D-01 1.27D-01 3.03D-01 5.14D-02 5.88D-01 CP: 2.74D-01 5.01D-01 4.43D-01 4.91D-01 6.70D-01 CP: 5.40D-01 7.82D-01 4.12D-01 E= -2210.05559505958 Delta-E= -0.000169933687 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2210.05559505958 IErMin=19 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.357D-02-0.171D-02-0.371D-04-0.148D-03-0.513D-04-0.305D-02 Coeff-Com: 0.380D-04 0.853D-03-0.490D-04-0.112D-01 0.421D-03 0.294D-03 Coeff-Com: 0.951D-02-0.299D-01-0.910D-01-0.153D+00-0.173D-02 0.484D+00 Coeff-Com: 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.354D-02-0.170D-02-0.369D-04-0.147D-03-0.510D-04-0.303D-02 Coeff: 0.378D-04 0.848D-03-0.487D-04-0.112D-01 0.418D-03 0.292D-03 Coeff: 0.946D-02-0.297D-01-0.905D-01-0.152D+00-0.172D-02 0.481D+00 Coeff: 0.795D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=2.65D-03 DE=-1.70D-04 OVMax= 4.03D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2210.05574218702 Delta-E= -0.000147127445 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05574218702 IErMin=20 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Matrix for removal 3 Erem= -2154.21960886823 Crem= 0.000D+00 Coeff-Com: 0.151D-02-0.463D-03-0.801D-05-0.686D-04-0.115D-04-0.348D-03 Coeff-Com: 0.664D-04-0.371D-04-0.140D-04-0.438D-02 0.364D-03 0.181D-02 Coeff-Com: 0.154D-02-0.566D-02-0.359D-01-0.983D-01-0.129D+00 0.112D+00 Coeff-Com: 0.450D+00 0.707D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D-02-0.461D-03-0.800D-05-0.684D-04-0.115D-04-0.348D-03 Coeff: 0.663D-04-0.371D-04-0.140D-04-0.437D-02 0.363D-03 0.180D-02 Coeff: 0.153D-02-0.565D-02-0.358D-01-0.981D-01-0.129D+00 0.111D+00 Coeff: 0.449D+00 0.708D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.15D-03 DE=-1.47D-04 OVMax= 2.27D-03 Cycle 21 Pass 1 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 E= -2210.05576247366 Delta-E= -0.000020286643 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576247366 IErMin=20 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Matrix for removal 6 Erem= -2167.17457516554 Crem= 0.000D+00 Coeff-Com: 0.559D-03-0.175D-03-0.225D-04 0.664D-05-0.617D-04 0.304D-04 Coeff-Com: 0.433D-05-0.374D-05-0.186D-02 0.123D-03-0.828D-04 0.465D-03 Coeff-Com: 0.169D-02-0.951D-02-0.471D-01-0.819D-01 0.246D-01 0.203D+00 Coeff-Com: 0.489D+00 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.558D-03-0.175D-03-0.224D-04 0.663D-05-0.616D-04 0.304D-04 Coeff: 0.432D-05-0.374D-05-0.186D-02 0.123D-03-0.826D-04 0.465D-03 Coeff: 0.168D-02-0.950D-02-0.470D-01-0.818D-01 0.246D-01 0.203D+00 Coeff: 0.488D+00 0.422D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.21D-04 DE=-2.03D-05 OVMax= 7.66D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 9.22D-01 E= -2210.05576617400 Delta-E= -0.000003700341 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576617400 IErMin=20 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04-0.111D-04 0.255D-06 0.125D-05-0.105D-03 0.399D-04 Coeff-Com: 0.380D-05-0.407D-03 0.377D-05-0.670D-03 0.340D-03 0.337D-02 Coeff-Com: 0.182D-02-0.147D-01-0.328D-01-0.369D-02 0.540D-01 0.210D+00 Coeff-Com: 0.341D+00 0.441D+00 Coeff: 0.424D-04-0.111D-04 0.255D-06 0.125D-05-0.105D-03 0.399D-04 Coeff: 0.380D-05-0.407D-03 0.377D-05-0.670D-03 0.340D-03 0.337D-02 Coeff: 0.182D-02-0.147D-01-0.328D-01-0.369D-02 0.540D-01 0.210D+00 Coeff: 0.341D+00 0.441D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=1.79D-04 DE=-3.70D-06 OVMax= 3.85D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 6.35D-06 CP: 1.00D+00 1.01D+00 7.53D-01 E= -2210.05576727324 Delta-E= -0.000001099233 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576727324 IErMin=20 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.933D-05-0.106D-05-0.510D-04 0.173D-04 0.128D-05 Coeff-Com: -0.171D-04-0.154D-04-0.261D-03 0.118D-03 0.190D-02 0.198D-02 Coeff-Com: -0.440D-02-0.126D-01-0.539D-02 0.134D-01 0.771D-01 0.157D+00 Coeff-Com: 0.285D+00 0.487D+00 Coeff: -0.115D-04 0.933D-05-0.106D-05-0.510D-04 0.173D-04 0.128D-05 Coeff: -0.171D-04-0.154D-04-0.261D-03 0.118D-03 0.190D-02 0.198D-02 Coeff: -0.440D-02-0.126D-01-0.539D-02 0.134D-01 0.771D-01 0.157D+00 Coeff: 0.285D+00 0.487D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=7.25D-05 DE=-1.10D-06 OVMax= 1.32D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 1.00D+00 8.08D-01 1.05D+00 E= -2210.05576736341 Delta-E= -0.000000090171 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576736341 IErMin=20 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-05-0.578D-05-0.363D-05 0.207D-05-0.330D-07 0.596D-04 Coeff-Com: -0.123D-05-0.200D-04-0.358D-04 0.367D-03 0.488D-03-0.598D-03 Coeff-Com: -0.172D-02-0.139D-02 0.335D-03 0.156D-01 0.368D-01 0.921D-01 Coeff-Com: 0.284D+00 0.574D+00 Coeff: 0.715D-05-0.578D-05-0.363D-05 0.207D-05-0.330D-07 0.596D-04 Coeff: -0.123D-05-0.200D-04-0.358D-04 0.367D-03 0.488D-03-0.598D-03 Coeff: -0.172D-02-0.139D-02 0.335D-03 0.156D-01 0.368D-01 0.921D-01 Coeff: 0.284D+00 0.574D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.53D-05 DE=-9.02D-08 OVMax= 5.48D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 1.00D+00 9.93D-01 7.91D-01 1.02D+00 7.52D-01 E= -2210.05576738474 Delta-E= -0.000000021329 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738474 IErMin=20 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05-0.330D-05-0.354D-05 0.222D-05 0.421D-04-0.159D-05 Coeff-Com: 0.480D-05-0.130D-04 0.279D-04 0.324D-04-0.150D-03-0.108D-03 Coeff-Com: -0.212D-03-0.185D-03 0.292D-02 0.970D-02 0.330D-01 0.124D+00 Coeff-Com: 0.318D+00 0.512D+00 Coeff: 0.110D-05-0.330D-05-0.354D-05 0.222D-05 0.421D-04-0.159D-05 Coeff: 0.480D-05-0.130D-04 0.279D-04 0.324D-04-0.150D-03-0.108D-03 Coeff: -0.212D-03-0.185D-03 0.292D-02 0.970D-02 0.330D-01 0.124D+00 Coeff: 0.318D+00 0.512D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=6.42D-06 DE=-2.13D-08 OVMax= 2.91D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 9.94D-01 7.95D-01 1.02D+00 7.37D-01 CP: 1.05D+00 E= -2210.05576738618 Delta-E= -0.000000001442 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738618 IErMin=20 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-05-0.103D-05 0.117D-05 0.160D-04-0.718D-06 0.878D-05 Coeff-Com: 0.555D-06-0.708D-04-0.121D-03-0.557D-04 0.911D-04 0.148D-03 Coeff-Com: 0.535D-04-0.123D-02-0.114D-02 0.140D-02 0.114D-01 0.586D-01 Coeff-Com: 0.333D+00 0.598D+00 Coeff: -0.180D-05-0.103D-05 0.117D-05 0.160D-04-0.718D-06 0.878D-05 Coeff: 0.555D-06-0.708D-04-0.121D-03-0.557D-04 0.911D-04 0.148D-03 Coeff: 0.535D-04-0.123D-02-0.114D-02 0.140D-02 0.114D-01 0.586D-01 Coeff: 0.333D+00 0.598D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.64D-06 DE=-1.44D-09 OVMax= 2.16D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 9.95D-01 7.96D-01 1.02D+00 7.48D-01 CP: 1.15D+00 9.25D-01 E= -2210.05576738645 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738645 IErMin=20 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-06 0.322D-06 0.199D-05-0.162D-06 0.635D-05 0.206D-05 Coeff-Com: -0.611D-04-0.112D-03-0.502D-04 0.367D-04 0.225D-03 0.273D-03 Coeff-Com: -0.118D-02-0.261D-02-0.554D-02-0.167D-01-0.193D-01 0.157D+00 Coeff-Com: 0.475D+00 0.413D+00 Coeff: 0.639D-06 0.322D-06 0.199D-05-0.162D-06 0.635D-05 0.206D-05 Coeff: -0.611D-04-0.112D-03-0.502D-04 0.367D-04 0.225D-03 0.273D-03 Coeff: -0.118D-02-0.261D-02-0.554D-02-0.167D-01-0.193D-01 0.157D+00 Coeff: 0.475D+00 0.413D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=1.66D-06 DE=-2.76D-10 OVMax= 1.15D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 6.75D-08 CP: 1.00D+00 9.95D-01 7.96D-01 1.02D+00 7.52D-01 CP: 1.19D+00 1.07D+00 9.40D-01 E= -2210.05576738664 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738664 IErMin=20 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-06-0.131D-05 0.229D-06-0.241D-05-0.315D-06 0.281D-06 Coeff-Com: 0.365D-05 0.302D-04 0.335D-04 0.280D-05-0.405D-04-0.105D-03 Coeff-Com: -0.391D-03-0.170D-02-0.726D-02-0.187D-01-0.168D-01 0.348D-01 Coeff-Com: 0.143D+00 0.868D+00 Coeff: 0.646D-06-0.131D-05 0.229D-06-0.241D-05-0.315D-06 0.281D-06 Coeff: 0.365D-05 0.302D-04 0.335D-04 0.280D-05-0.405D-04-0.105D-03 Coeff: -0.391D-03-0.170D-02-0.726D-02-0.187D-01-0.168D-01 0.348D-01 Coeff: 0.143D+00 0.868D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=1.58D-06 DE=-1.90D-10 OVMax= 1.38D-05 Cycle 29 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 9.95D-01 7.96D-01 1.02D+00 7.51D-01 CP: 1.21D+00 1.15D+00 1.17D+00 1.43D+00 E= -2210.05576738667 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738667 IErMin=20 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 4.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-06-0.184D-08-0.145D-05-0.789D-07 0.966D-05 0.208D-04 Coeff-Com: 0.258D-04 0.349D-04-0.292D-04-0.126D-03 0.515D-04 0.129D-03 Coeff-Com: -0.138D-03-0.133D-02-0.554D-02-0.306D-01-0.625D-01-0.159D-01 Coeff-Com: 0.320D+00 0.796D+00 Coeff: -0.848D-06-0.184D-08-0.145D-05-0.789D-07 0.966D-05 0.208D-04 Coeff: 0.258D-04 0.349D-04-0.292D-04-0.126D-03 0.515D-04 0.129D-03 Coeff: -0.138D-03-0.133D-02-0.554D-02-0.306D-01-0.625D-01-0.159D-01 Coeff: 0.320D+00 0.796D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=9.58D-07 DE=-2.91D-11 OVMax= 7.04D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 9.95D-01 7.96D-01 1.02D+00 7.54D-01 CP: 1.23D+00 1.18D+00 1.29D+00 1.70D+00 1.20D+00 E= -2210.05576738669 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2210.05576738669 IErMin=20 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-06-0.297D-06-0.363D-06 0.525D-05 0.108D-04 0.871D-05 Coeff-Com: 0.223D-04-0.243D-04-0.789D-04 0.305D-04 0.125D-03 0.158D-03 Coeff-Com: 0.300D-03 0.447D-03-0.138D-01-0.416D-01-0.355D-01 0.232D-01 Coeff-Com: 0.460D+00 0.607D+00 Coeff: -0.242D-06-0.297D-06-0.363D-06 0.525D-05 0.108D-04 0.871D-05 Coeff: 0.223D-04-0.243D-04-0.789D-04 0.305D-04 0.125D-03 0.158D-03 Coeff: 0.300D-03 0.447D-03-0.138D-01-0.416D-01-0.355D-01 0.232D-01 Coeff: 0.460D+00 0.607D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.91D-07 DE=-1.55D-11 OVMax= 3.26D-06 Cycle 31 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 9.95D-01 7.96D-01 1.02D+00 7.54D-01 CP: 1.23D+00 1.20D+00 1.34D+00 1.78D+00 1.33D+00 CP: 1.19D+00 E= -2210.05576738668 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2210.05576738669 IErMin=20 ErrMin= 2.85D-08 ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 4.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-07-0.161D-06 0.136D-05 0.124D-05-0.257D-05 0.465D-05 Coeff-Com: -0.729D-05-0.223D-04 0.283D-04 0.112D-03 0.250D-03 0.745D-03 Coeff-Com: 0.223D-02 0.630D-03-0.996D-02-0.211D-01-0.887D-01 0.316D-01 Coeff-Com: 0.382D+00 0.702D+00 Coeff: -0.581D-07-0.161D-06 0.136D-05 0.124D-05-0.257D-05 0.465D-05 Coeff: -0.729D-05-0.223D-04 0.283D-04 0.112D-03 0.250D-03 0.745D-03 Coeff: 0.223D-02 0.630D-03-0.996D-02-0.211D-01-0.887D-01 0.316D-01 Coeff: 0.382D+00 0.702D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=2.56D-07 DE= 8.19D-12 OVMax= 2.02D-06 SCF Done: E(RB+HF-LYP) = -2210.05576739 A.U. after 31 cycles Convg = 0.9907D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521083275152D+03 PE=-1.285423884386D+04 EE= 5.387455809149D+03 Leave Link 502 at Tue Jul 29 16:39:44 2008, MaxMem= 1009254400 cpu: 5562.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39790 -10.27752 -10.27648 -10.25755 -10.25019 Alpha occ. eigenvalues -- -10.24998 -4.28694 -4.28275 -4.28139 -4.28114 Alpha occ. eigenvalues -- -4.28097 -4.28088 -4.28071 -4.28053 -4.28045 Alpha occ. eigenvalues -- -4.26027 -2.79497 -2.79352 -2.79231 -2.79113 Alpha occ. eigenvalues -- -2.79057 -2.79022 -2.78982 -2.78974 -2.78949 Alpha occ. eigenvalues -- -2.78937 -2.78912 -2.78864 -2.78852 -2.78828 Alpha occ. eigenvalues -- -2.78800 -2.78792 -2.78778 -2.78774 -2.78768 Alpha occ. eigenvalues -- -2.78747 -2.78736 -2.78717 -2.78699 -2.78663 Alpha occ. eigenvalues -- -2.78658 -2.78642 -2.78584 -2.76904 -2.76595 Alpha occ. eigenvalues -- -2.76582 -1.01112 -0.85730 -0.81090 -0.68399 Alpha occ. eigenvalues -- -0.67323 -0.57818 -0.53305 -0.51024 -0.47445 Alpha occ. eigenvalues -- -0.46873 -0.45357 -0.40965 -0.37725 -0.34803 Alpha occ. eigenvalues -- -0.34621 -0.30945 -0.30782 -0.30037 -0.29843 Alpha occ. eigenvalues -- -0.29765 -0.29715 -0.29607 -0.29554 -0.29365 Alpha occ. eigenvalues -- -0.29175 -0.29152 -0.29014 -0.28925 -0.28879 Alpha occ. eigenvalues -- -0.28741 -0.28367 -0.28182 -0.27294 -0.27174 Alpha occ. eigenvalues -- -0.27117 -0.26992 -0.26987 -0.26612 -0.26527 Alpha occ. eigenvalues -- -0.26355 -0.26199 -0.26189 -0.26137 -0.25492 Alpha occ. eigenvalues -- -0.25229 -0.25069 -0.24786 -0.24759 -0.24732 Alpha occ. eigenvalues -- -0.24664 -0.24339 -0.24251 -0.24213 -0.24095 Alpha occ. eigenvalues -- -0.24044 -0.24004 -0.23867 -0.23761 -0.23702 Alpha occ. eigenvalues -- -0.23530 -0.23520 -0.23188 -0.23012 -0.22913 Alpha occ. eigenvalues -- -0.22790 -0.22567 -0.21031 -0.18855 -0.18746 Alpha occ. eigenvalues -- -0.12687 Alpha virt. eigenvalues -- -0.08643 -0.08127 -0.07180 -0.06428 -0.06314 Alpha virt. eigenvalues -- -0.06019 -0.04951 -0.01154 -0.00279 0.00079 Alpha virt. eigenvalues -- 0.00774 0.01801 0.01943 0.02020 0.02207 Alpha virt. eigenvalues -- 0.02255 0.02919 0.03500 0.03648 0.04291 Alpha virt. eigenvalues -- 0.04684 0.04996 0.05031 0.05891 0.06385 Alpha virt. eigenvalues -- 0.07064 0.07394 0.07631 0.07793 0.08148 Alpha virt. eigenvalues -- 0.08477 0.08683 0.08758 0.08867 0.08972 Alpha virt. eigenvalues -- 0.09025 0.09635 0.09674 0.09708 0.09857 Alpha virt. eigenvalues -- 0.10038 0.10793 0.10840 0.10978 0.11460 Alpha virt. eigenvalues -- 0.12112 0.12204 0.12772 0.12906 0.13390 Alpha virt. eigenvalues -- 0.13597 0.14336 0.16341 0.16790 0.17169 Alpha virt. eigenvalues -- 0.19642 0.21523 0.21916 0.22898 0.22947 Alpha virt. eigenvalues -- 0.23639 0.24033 0.25247 0.25658 0.25860 Alpha virt. eigenvalues -- 0.26394 0.27151 0.28107 0.28321 0.29653 Alpha virt. eigenvalues -- 0.29973 0.30671 0.31165 0.31394 0.32454 Alpha virt. eigenvalues -- 0.33213 0.33601 0.33764 0.33989 0.35254 Alpha virt. eigenvalues -- 0.36908 0.38469 0.39310 0.40991 0.41427 Alpha virt. eigenvalues -- 0.43442 0.43506 0.44225 0.48290 0.52769 Alpha virt. eigenvalues -- 0.54710 0.60513 0.61534 0.62101 0.62829 Alpha virt. eigenvalues -- 0.64240 0.64641 0.67113 0.67365 0.67850 Alpha virt. eigenvalues -- 0.73246 0.73568 0.74106 0.75852 0.76310 Alpha virt. eigenvalues -- 0.76506 0.77621 0.80812 0.81651 0.82465 Alpha virt. eigenvalues -- 0.84964 0.86049 0.88123 0.88495 0.89081 Alpha virt. eigenvalues -- 0.89701 0.90371 0.91265 0.92771 0.93465 Alpha virt. eigenvalues -- 0.97216 0.98434 0.99262 1.01163 1.02294 Alpha virt. eigenvalues -- 1.06681 1.07444 1.08059 1.09132 1.10220 Alpha virt. eigenvalues -- 1.10919 1.11663 1.14449 1.16700 1.18189 Alpha virt. eigenvalues -- 1.18338 1.18507 1.19745 1.19906 1.24070 Alpha virt. eigenvalues -- 1.25921 1.26551 1.27694 1.28324 1.28804 Alpha virt. eigenvalues -- 1.30526 1.32609 1.33993 1.34810 1.36288 Alpha virt. eigenvalues -- 1.36549 1.37024 1.37499 1.38127 1.39200 Alpha virt. eigenvalues -- 1.45127 1.47399 1.67521 1.94517 1.95006 Alpha virt. eigenvalues -- 2.04579 2.82480 2.86142 3.00459 3.21099 Alpha virt. eigenvalues -- 3.29938 4.43814 10.89294 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.22567 -0.21031 -0.18855 -0.18746 -0.12687 1 1 Cu 1S 0.00016 0.00238 0.00010 0.00003 0.00278 2 2S -0.00214 0.06215 0.01359 0.00599 0.22095 3 3S 0.00623 0.03367 -0.01080 -0.00384 -0.10383 4 4PX -0.00422 -0.00110 0.01901 0.00798 -0.00994 5 4PY -0.00034 0.00015 -0.00747 0.01855 0.00037 6 4PZ -0.00066 -0.04868 -0.00449 -0.00191 -0.05115 7 5PX 0.01607 0.00415 -0.06023 -0.02546 0.02523 8 5PY 0.00145 -0.00029 0.02527 -0.06262 -0.00074 9 5PZ -0.00142 0.09177 0.00776 0.00306 0.13488 10 6PX 0.01605 0.01102 -0.01134 -0.00397 0.00770 11 6PY 0.00132 -0.00054 0.00082 -0.00207 -0.00039 12 6PZ 0.00423 0.04055 -0.00286 -0.00134 -0.08519 13 7D 0 0.01236 0.32910 0.01018 0.00371 0.15859 14 7D+1 -0.06583 0.01083 0.11089 0.04570 -0.01777 15 7D-1 -0.00632 0.00076 -0.04753 0.11559 0.00062 16 7D+2 0.04669 -0.01251 0.00337 0.00169 -0.00788 17 7D-2 0.00067 -0.00068 -0.00162 0.00431 -0.00064 18 8D 0 0.00417 0.11222 0.00353 0.00125 0.05184 19 8D+1 -0.02060 0.00311 0.03541 0.01464 -0.00553 20 8D-1 -0.00202 0.00020 -0.01574 0.03840 0.00000 21 8D+2 0.01387 -0.00378 0.00135 0.00066 -0.00273 22 8D-2 0.00021 -0.00019 -0.00068 0.00161 -0.00009 23 2 Cu 1S -0.00040 0.00297 -0.00027 -0.00014 0.00335 24 2S -0.01617 -0.21846 0.01604 0.00776 0.33619 25 3S -0.05450 -0.00800 0.01177 0.00336 0.11485 26 4PX -0.00805 -0.00129 0.01586 0.00652 0.00361 27 4PY -0.00058 0.00007 -0.00678 0.01649 -0.00029 28 4PZ -0.00390 -0.01251 0.00231 0.00098 -0.00782 29 5PX 0.05356 0.00571 -0.04871 -0.01970 -0.00485 30 5PY 0.00343 -0.00014 0.02212 -0.05310 0.00039 31 5PZ 0.01343 -0.00242 0.00069 0.00046 0.08369 32 6PX 0.02149 -0.01824 -0.00254 -0.00076 -0.00954 33 6PY 0.00083 0.00005 0.00139 -0.00217 0.00010 34 6PZ 0.00952 0.00057 -0.00063 0.00019 0.09109 35 7D 0 0.08169 -0.10810 -0.02110 -0.00794 0.03941 36 7D+1 0.51438 0.02319 -0.15791 -0.06294 -0.01390 37 7D-1 0.03167 -0.00108 0.06900 -0.16277 0.00094 38 7D+2 0.37068 0.00451 0.01342 0.00550 -0.00092 39 7D-2 0.00026 -0.00126 -0.00041 0.00218 -0.00083 40 8D 0 0.02705 -0.03659 -0.00791 -0.00299 0.01482 41 8D+1 0.16825 0.00421 -0.05252 -0.02093 0.00060 42 8D-1 0.01026 -0.00027 0.02253 -0.05316 0.00021 43 8D+2 0.12056 0.00154 0.00298 0.00119 0.00004 44 8D-2 0.00010 -0.00041 -0.00022 0.00098 -0.00026 45 3 Cu 1S 0.00008 0.00055 0.00016 0.00000 -0.00073 46 2S -0.02599 -0.07333 -0.22317 -0.09213 -0.10764 47 3S 0.02077 0.03891 0.01828 0.00602 0.00921 48 4PX -0.00070 -0.00974 0.00820 0.00356 0.00526 49 4PY 0.00023 -0.00003 -0.01391 0.03414 -0.00078 50 4PZ 0.00262 0.02525 -0.01591 -0.00675 -0.03105 51 5PX 0.00667 0.01883 -0.05939 -0.02427 -0.03291 52 5PY -0.00027 -0.00007 0.04009 -0.09803 0.00198 53 5PZ -0.01780 -0.08424 0.03469 0.01493 0.07805 54 6PX -0.03343 -0.01196 -0.01816 -0.00810 -0.03058 55 6PY -0.00183 0.00050 0.00448 -0.01039 0.00090 56 6PZ 0.01770 0.01935 -0.01185 -0.00411 0.04646 57 7D 0 -0.01823 -0.10074 0.06726 0.02856 -0.05959 58 7D+1 -0.07105 -0.16863 -0.00274 -0.00074 0.06395 59 7D-1 -0.00275 0.00020 0.03200 -0.07840 0.00035 60 7D+2 -0.02211 0.03884 -0.08189 -0.03300 -0.03547 61 7D-2 -0.00086 -0.00006 0.06464 -0.15667 0.00096 62 8D 0 -0.00487 -0.03368 0.02263 0.00971 -0.01604 63 8D+1 -0.02218 -0.05458 -0.00185 -0.00063 0.01870 64 8D-1 -0.00090 0.00005 0.01061 -0.02595 0.00014 65 8D+2 -0.00719 0.01339 -0.02352 -0.00943 -0.01045 66 8D-2 -0.00029 -0.00001 0.02163 -0.05290 0.00033 67 4 Cu 1S 0.00172 0.00149 0.00006 0.00013 0.00008 68 2S 0.04178 -0.10737 0.19806 0.08183 -0.05237 69 3S 0.10695 0.08984 -0.02295 -0.00577 0.05283 70 4PX 0.00031 0.01295 0.01115 0.00467 -0.01177 71 4PY 0.00091 0.00002 -0.01346 0.03259 0.00026 72 4PZ -0.01266 0.02870 0.01653 0.00658 -0.05284 73 5PX 0.00235 -0.01509 -0.05170 -0.02016 0.04385 74 5PY -0.00317 -0.00014 0.03713 -0.08883 -0.00051 75 5PZ 0.05829 -0.08645 -0.03530 -0.01443 0.15014 76 6PX -0.00541 -0.00579 -0.01968 -0.00783 -0.01561 77 6PY -0.00091 0.00060 0.00292 -0.00865 0.00037 78 6PZ -0.00696 -0.05588 0.00658 0.00251 -0.01995 79 7D 0 -0.34619 -0.09056 -0.07625 -0.03193 -0.04950 80 7D+1 -0.26387 0.17494 -0.00935 -0.00492 -0.07210 81 7D-1 0.01455 -0.00010 0.04117 -0.09887 -0.00116 82 7D+2 -0.08381 0.04526 0.08204 0.03288 -0.03777 83 7D-2 0.02246 0.00001 -0.05793 0.14058 -0.00070 84 8D 0 -0.11133 -0.02948 -0.02458 -0.01041 -0.01474 85 8D+1 -0.08424 0.05692 -0.00087 -0.00074 -0.02368 86 8D-1 0.00459 0.00007 0.01342 -0.03238 -0.00027 87 8D+2 -0.02676 0.01617 0.02506 0.00999 -0.01207 88 8D-2 0.00727 -0.00008 -0.01912 0.04734 -0.00016 89 5 Cu 1S -0.00091 0.00085 0.00025 -0.00015 -0.00014 90 2S -0.00544 -0.09006 -0.09907 0.20663 -0.08495 91 3S -0.02793 0.07229 0.00114 -0.01885 0.05208 92 4PX 0.00792 -0.00205 0.03298 0.01404 0.00278 93 4PY -0.00144 0.01119 -0.00316 0.01007 -0.00862 94 4PZ 0.00462 0.02702 -0.00863 0.01552 -0.04187 95 5PX -0.02289 0.00511 -0.09410 -0.03741 -0.00734 96 5PY 0.00402 -0.01434 0.02088 -0.05802 0.04248 97 5PZ -0.02304 -0.08893 0.02136 -0.03523 0.11372 98 6PX -0.01649 -0.00725 -0.01066 -0.00113 -0.01958 99 6PY -0.00564 -0.00751 0.00755 -0.02176 -0.00248 100 6PZ -0.00050 -0.03510 -0.00286 0.00933 -0.01480 101 7D 0 0.16685 -0.09682 0.02554 -0.07409 -0.05326 102 7D+1 0.04075 -0.01586 -0.08553 -0.04103 0.01898 103 7D-1 0.06552 0.17334 -0.00729 -0.01097 -0.06915 104 7D+2 -0.05009 -0.04217 0.03241 -0.08232 0.03702 105 7D-2 0.13954 -0.02116 0.15216 0.05948 0.01089 106 8D 0 0.05196 -0.03223 0.00881 -0.02434 -0.01458 107 8D+1 0.01254 -0.00530 -0.02810 -0.01350 0.00580 108 8D-1 0.01948 0.05603 -0.00228 -0.00321 -0.02116 109 8D+2 -0.01529 -0.01489 0.00915 -0.02434 0.01129 110 8D-2 0.04449 -0.00713 0.05103 0.02032 0.00344 111 6 Cu 1S -0.00016 -0.00212 0.00045 -0.00027 -0.00079 112 2S 0.00325 0.11387 -0.21203 0.09470 0.02305 113 3S -0.01653 -0.08356 0.03345 -0.01347 0.01822 114 4PX 0.00429 0.00987 0.01894 0.02202 0.01038 115 4PY 0.00259 -0.00914 0.00246 0.02734 -0.01639 116 4PZ 0.00096 0.01508 0.01598 -0.00627 0.05411 117 5PX -0.01113 -0.00944 -0.07413 -0.05192 -0.02143 118 5PY -0.00913 0.00707 0.01410 -0.08636 0.03864 119 5PZ -0.00671 -0.05233 -0.03162 0.01194 -0.15977 120 6PX 0.01937 0.02217 -0.03062 -0.00271 0.01942 121 6PY -0.00156 0.00726 0.01507 -0.02266 0.01864 122 6PZ 0.01847 -0.01780 0.00025 -0.00472 -0.01338 123 7D 0 0.03783 0.14420 0.08091 -0.03449 0.01374 124 7D+1 0.04207 -0.08272 0.03529 0.05541 -0.05823 125 7D-1 0.01805 0.09025 0.01711 0.06648 0.05915 126 7D+2 -0.03268 -0.00389 -0.06533 -0.15477 0.00812 127 7D-2 -0.02963 0.04769 0.08999 -0.02877 0.04680 128 8D 0 0.01174 0.04571 0.02657 -0.01147 0.00336 129 8D+1 0.01398 -0.02703 0.01112 0.01855 -0.01920 130 8D-1 0.00629 0.02917 0.00615 0.02163 0.01915 131 8D+2 -0.01010 -0.00116 -0.02225 -0.05201 0.00269 132 8D-2 -0.00929 0.01673 0.02701 -0.00834 0.01543 133 7 Cu 1S -0.00011 -0.00210 -0.00031 -0.00032 -0.00183 134 2S -0.00044 0.10968 0.09691 0.22169 -0.04494 135 3S 0.00456 -0.09418 -0.00998 -0.02354 0.00350 136 4PX -0.00443 -0.00902 0.02703 -0.00438 -0.01413 137 4PY 0.00550 -0.00994 -0.02294 0.01675 -0.00915 138 4PZ -0.00165 0.01838 -0.00411 -0.01236 0.05028 139 5PX 0.01269 0.00680 -0.08613 -0.01153 0.03877 140 5PY -0.01263 0.01043 0.05478 -0.07056 0.02535 141 5PZ 0.00368 -0.06023 0.00703 0.02479 -0.13842 142 6PX 0.00977 0.00278 -0.02209 -0.01814 0.02874 143 6PY -0.00109 -0.00589 0.00800 -0.02815 0.02074 144 6PZ -0.02757 -0.04863 0.00134 0.00053 -0.04849 145 7D 0 -0.04032 0.13493 -0.03292 -0.07012 -0.00873 146 7D+1 -0.06328 0.10820 0.05945 -0.01639 0.06761 147 7D-1 0.08386 0.10254 -0.04725 0.03128 0.06685 148 7D+2 -0.00846 0.00247 0.16434 -0.06687 -0.00849 149 7D-2 -0.03523 -0.04185 0.02911 0.08260 -0.05557 150 8D 0 -0.01269 0.04284 -0.01082 -0.02260 -0.00327 151 8D+1 -0.02022 0.03477 0.01946 -0.00587 0.02161 152 8D-1 0.02675 0.03345 -0.01591 0.00987 0.02168 153 8D+2 -0.00230 0.00072 0.05538 -0.02237 -0.00277 154 8D-2 -0.01099 -0.01478 0.00826 0.02420 -0.01783 155 8 Cu 1S -0.00014 -0.00198 -0.00051 0.00003 -0.00184 156 2S -0.00039 0.10783 0.22547 -0.08893 -0.05327 157 3S 0.00316 -0.09301 -0.02433 0.00892 0.00216 158 4PX -0.00472 -0.00873 0.01585 0.02217 -0.01388 159 4PY -0.00554 0.00979 0.00471 0.02808 0.00911 160 4PZ -0.00143 0.01847 -0.01175 0.00599 0.04972 161 5PX 0.01326 0.00655 -0.06910 -0.05260 0.03867 162 5PY 0.01256 -0.01047 0.01052 -0.08846 -0.02541 163 5PZ 0.00311 -0.05984 0.02288 -0.01296 -0.13592 164 6PX 0.01012 0.00250 -0.02751 -0.00192 0.02994 165 6PY 0.00349 0.00358 0.01484 -0.02473 -0.02324 166 6PZ -0.02392 -0.05085 0.00195 -0.00126 -0.04857 167 7D 0 -0.02991 0.13502 -0.07353 0.02664 -0.00857 168 7D+1 -0.08526 0.10877 0.02937 0.05186 0.06668 169 7D-1 -0.10016 -0.10179 0.01077 0.05329 -0.06657 170 7D+2 0.00508 0.00358 0.06892 0.16155 -0.00818 171 7D-2 0.02980 0.03981 -0.07835 0.03965 0.05470 172 8D 0 -0.00940 0.04309 -0.02369 0.00850 -0.00322 173 8D+1 -0.02715 0.03516 0.00955 0.01737 0.02121 174 8D-1 -0.03188 -0.03337 0.00394 0.01768 -0.02147 175 8D+2 0.00201 0.00111 0.02312 0.05427 -0.00264 176 8D-2 0.00926 0.01415 -0.02278 0.01187 0.01758 177 9 Cu 1S -0.00018 -0.00211 0.00016 0.00049 -0.00076 178 2S 0.00326 0.11321 -0.08456 -0.21844 0.02529 179 3S -0.01822 -0.08222 0.01491 0.03276 0.02153 180 4PX 0.00461 0.00980 0.02880 -0.00215 0.00984 181 4PY -0.00267 0.00928 -0.02079 0.01758 0.01612 182 4PZ 0.00118 0.01505 0.00690 0.01572 0.05339 183 5PX -0.01190 -0.00926 -0.08982 -0.01627 -0.02045 184 5PY 0.00969 -0.00743 0.05020 -0.07172 -0.03819 185 5PZ -0.00738 -0.05227 -0.01360 -0.03097 -0.15765 186 6PX 0.01980 0.02203 -0.02406 -0.01838 0.02002 187 6PY 0.00380 -0.00730 0.00456 -0.02728 -0.02029 188 6PZ 0.02190 -0.01813 -0.00305 0.00580 -0.01609 189 7D 0 0.04390 0.14442 0.03313 0.08025 0.01150 190 7D+1 0.03966 -0.08309 0.06578 -0.01526 -0.05808 191 7D-1 -0.01129 -0.09114 -0.06003 0.03492 -0.06097 192 7D+2 -0.04198 -0.00282 -0.15639 0.06526 0.00936 193 7D-2 0.03322 -0.04879 -0.04335 -0.08355 -0.04770 194 8D 0 0.01363 0.04577 0.01071 0.02638 0.00271 195 8D+1 0.01325 -0.02708 0.02145 -0.00565 -0.01926 196 8D-1 -0.00418 -0.02948 -0.01993 0.01093 -0.01975 197 8D+2 -0.01309 -0.00081 -0.05264 0.02185 0.00305 198 8D-2 0.01044 -0.01711 -0.01320 -0.02477 -0.01570 199 10 Cu 1S -0.00106 0.00085 -0.00009 0.00017 -0.00009 200 2S -0.00734 -0.09114 0.07685 -0.21489 -0.08013 201 3S -0.03126 0.07276 -0.01712 0.01259 0.05329 202 4PX 0.00859 -0.00193 0.03344 0.01365 0.00161 203 4PY 0.00191 -0.01129 -0.00438 0.00990 0.00874 204 4PZ 0.00497 0.02706 0.00511 -0.01728 -0.04243 205 5PX -0.02550 0.00499 -0.09331 -0.03955 -0.00400 206 5PY -0.00447 0.01426 0.02654 -0.05563 -0.04235 207 5PZ -0.02598 -0.08844 -0.00966 0.04084 0.11623 208 6PX -0.01561 -0.00848 -0.00853 -0.00831 -0.01908 209 6PY 0.00293 0.00860 0.01052 -0.02068 0.00543 210 6PZ 0.00248 -0.03626 0.00435 -0.00877 -0.01597 211 7D 0 0.18894 -0.09624 -0.03388 0.07017 -0.05320 212 7D+1 0.05561 -0.01424 -0.09078 -0.03192 0.02023 213 7D-1 -0.08117 -0.17214 0.01114 -0.00293 0.06932 214 7D+2 -0.05123 -0.04270 -0.03326 0.08256 0.03690 215 7D-2 -0.15977 0.01987 -0.14972 -0.06437 -0.00999 216 8D 0 0.05911 -0.03207 -0.01074 0.02344 -0.01463 217 8D+1 0.01725 -0.00497 -0.02979 -0.01056 0.00604 218 8D-1 -0.02438 -0.05564 0.00324 -0.00067 0.02125 219 8D+2 -0.01563 -0.01509 -0.01004 0.02415 0.01125 220 8D-2 -0.05100 0.00663 -0.05033 -0.02197 -0.00317 221 11 N 1S 0.00051 0.02228 0.00159 0.00066 0.02458 222 2S -0.00094 -0.04789 -0.00337 -0.00142 -0.05605 223 3S -0.00266 -0.10443 -0.00847 -0.00358 -0.14432 224 4PX -0.00258 0.00019 0.00448 0.00185 -0.00150 225 4PY -0.00041 0.00006 -0.00222 0.00519 -0.00046 226 4PZ -0.00299 -0.13094 -0.00817 -0.00338 -0.10948 227 5PX 0.00635 -0.00055 -0.01485 -0.00624 0.01337 228 5PY -0.00011 -0.00008 0.00050 -0.00148 -0.00056 229 5PZ -0.00237 -0.10217 -0.00680 -0.00280 -0.08129 230 12 C 1S 0.00091 -0.00493 -0.00404 -0.00169 0.00179 231 2S -0.00244 0.01041 0.00910 0.00382 -0.00601 232 3S -0.00787 0.01328 0.03986 0.01661 -0.05956 233 4PX 0.00161 -0.02725 -0.00032 -0.00019 -0.04260 234 4PY -0.00096 0.00016 -0.01185 0.02904 0.00068 235 4PZ -0.00290 0.02284 0.01353 0.00564 -0.00780 236 5PX 0.00277 -0.00685 0.00645 0.00270 -0.03740 237 5PY -0.00046 0.00013 -0.00657 0.01617 0.00044 238 5PZ -0.00404 0.00776 0.00506 0.00232 0.04620 239 13 C 1S -0.00133 -0.00506 0.00346 0.00146 -0.00159 240 2S 0.00327 0.01088 -0.00806 -0.00341 0.00302 241 3S 0.01223 0.01268 -0.03919 -0.01654 -0.02012 242 4PX 0.00285 0.02566 0.00319 0.00131 0.03775 243 4PY -0.00094 0.00027 -0.01181 0.02896 0.00077 244 4PZ 0.00476 0.02329 -0.01126 -0.00475 0.00260 245 5PX 0.00149 0.00478 0.00819 0.00340 0.03713 246 5PY -0.00051 0.00015 -0.00672 0.01656 0.00056 247 5PZ 0.00154 0.00913 0.00127 0.00040 0.06559 248 14 C 1S -0.00034 0.00515 0.00185 0.00077 0.00301 249 2S 0.00085 -0.01330 -0.00405 -0.00170 -0.01298 250 3S 0.00108 -0.02270 -0.01375 -0.00562 0.02906 251 4PX -0.00035 0.00041 0.00054 0.00022 -0.00203 252 4PY 0.00013 -0.00001 0.00000 0.00015 0.00013 253 4PZ 0.00147 -0.03467 -0.00950 -0.00396 -0.01470 254 5PX -0.00260 0.00463 0.00085 0.00031 -0.00603 255 5PY 0.00000 0.00003 -0.00086 0.00222 0.00016 256 5PZ -0.00166 -0.01997 -0.00812 -0.00331 0.01228 257 15 H 1S -0.00025 0.01565 0.00426 0.00177 0.00552 258 2S 0.00131 0.03048 -0.00616 -0.00268 0.05018 259 16 C 1S 0.00060 0.00520 -0.00129 -0.00054 0.00436 260 2S -0.00123 -0.01332 0.00222 0.00095 -0.01646 261 3S -0.00523 -0.02345 0.01484 0.00622 0.02380 262 4PX -0.00042 -0.00029 0.00049 0.00021 0.00158 263 4PY 0.00018 -0.00002 0.00020 -0.00038 0.00032 264 4PZ -0.00322 -0.03493 0.00569 0.00241 -0.02104 265 5PX -0.00225 -0.00588 -0.00015 0.00002 -0.00345 266 5PY 0.00005 -0.00001 -0.00064 0.00163 0.00029 267 5PZ -0.00196 -0.01836 0.00811 0.00337 0.01253 268 17 H 1S 0.00096 0.01606 -0.00270 -0.00116 0.00840 269 2S -0.00009 0.03007 0.00872 0.00374 0.03731 270 18 C 1S 0.00001 0.00060 0.00007 0.00003 0.00325 271 2S 0.00002 -0.00327 -0.00037 -0.00017 -0.01033 272 3S -0.00089 -0.00038 0.00042 0.00006 -0.01982 273 4PX -0.00034 -0.00028 0.00354 0.00156 -0.00193 274 4PY 0.00100 -0.00023 0.01176 -0.02880 -0.00086 275 4PZ 0.00009 0.00228 -0.00002 -0.00001 -0.00576 276 5PX -0.00229 -0.00140 0.00110 0.00056 -0.00446 277 5PY 0.00055 -0.00013 0.00774 -0.01906 -0.00075 278 5PZ 0.00153 0.01546 0.00066 0.00026 -0.00509 279 19 H 1S -0.00032 0.00926 0.00113 0.00047 0.00772 280 2S 0.00011 0.01329 0.00139 0.00060 0.02483 281 20 H 1S 0.00078 0.00907 -0.00005 -0.00002 0.00768 282 2S 0.00051 0.01291 0.00033 0.00018 0.02114 283 21 H 1S -0.00018 -0.00595 -0.00029 -0.00011 0.00004 284 2S 0.00066 0.00047 0.00007 0.00005 0.00592 117 118 119 120 121 V V V V V EIGENVALUES -- -0.08643 -0.08127 -0.07180 -0.06428 -0.06314 1 1 Cu 1S 0.00007 -0.00105 0.00000 0.00003 0.00018 2 2S 0.00259 -0.04675 0.00063 0.00155 -0.00363 3 3S -0.00106 0.01601 0.00068 -0.00384 -0.01107 4 4PX 0.00175 -0.05841 0.00122 -0.00004 0.00059 5 4PY -0.05774 -0.00173 0.01731 -0.00198 -0.00012 6 4PZ -0.00054 0.00966 -0.00016 -0.00023 0.00217 7 5PX -0.00599 0.19513 -0.00428 -0.00001 -0.00154 8 5PY 0.18406 0.00527 -0.05979 0.00812 0.00033 9 5PZ 0.00159 -0.02278 0.00066 0.00055 -0.00902 10 6PX -0.00236 0.13448 -0.00251 -0.00196 -0.01624 11 6PY 0.10276 0.00488 -0.03156 0.01152 -0.00035 12 6PZ -0.00036 0.01549 0.00054 -0.00318 0.01731 13 7D 0 0.00174 -0.02052 -0.00015 0.00250 0.00121 14 7D+1 0.00264 -0.09119 0.00136 -0.00003 0.00465 15 7D-1 0.02083 0.00348 0.16928 -0.00944 -0.00045 16 7D+2 -0.00002 -0.00117 0.00005 0.00179 -0.07128 17 7D-2 -0.00106 0.00033 0.00380 0.06534 0.00177 18 8D 0 0.00051 -0.00627 -0.00004 0.00078 0.00019 19 8D+1 0.00073 -0.02505 0.00035 -0.00010 0.00137 20 8D-1 0.00581 0.00112 0.05366 -0.00286 -0.00014 21 8D+2 0.00000 -0.00107 0.00005 0.00051 -0.02005 22 8D-2 -0.00092 0.00010 0.00115 0.01398 0.00036 23 2 Cu 1S 0.00007 -0.00083 -0.00003 0.00013 0.00003 24 2S 0.00246 -0.01425 -0.00078 0.00224 -0.00100 25 3S -0.00049 0.03505 -0.00193 0.00570 0.00336 26 4PX -0.00164 0.05084 -0.00082 -0.00026 0.00675 27 4PY 0.03629 0.00047 -0.03918 -0.00599 -0.00015 28 4PZ -0.00034 0.00557 0.00006 -0.00082 -0.00067 29 5PX 0.00503 -0.15491 0.00274 0.00109 -0.02511 30 5PY -0.11000 -0.00142 0.12130 0.00994 0.00006 31 5PZ 0.00164 -0.02669 -0.00004 0.00241 0.00264 32 6PX 0.00319 -0.12039 0.00311 0.00047 0.00866 33 6PY -0.12096 -0.00443 0.00970 0.01647 0.00205 34 6PZ 0.00135 -0.01267 -0.00048 0.00157 0.00045 35 7D 0 0.00095 -0.01679 -0.00007 0.00172 0.00252 36 7D+1 0.00399 -0.11471 0.00162 0.00036 -0.00934 37 7D-1 -0.08760 -0.00104 0.07603 0.01573 0.00044 38 7D+2 0.00000 -0.00108 0.00001 0.00123 -0.05174 39 7D-2 0.01255 0.00042 -0.00994 0.06562 0.00146 40 8D 0 0.00029 -0.00494 -0.00002 0.00052 0.00024 41 8D+1 0.00130 -0.03651 0.00048 0.00018 -0.00487 42 8D-1 -0.02724 -0.00031 0.02341 0.00526 0.00013 43 8D+2 0.00001 -0.00130 0.00004 0.00028 -0.01231 44 8D-2 0.00388 0.00015 -0.00303 0.01997 0.00048 45 3 Cu 1S 0.00011 -0.00489 0.00013 -0.00007 0.00563 46 2S 0.00576 -0.21998 0.00469 -0.00552 0.19949 47 3S 0.00062 -0.05196 0.00094 0.00373 -0.02088 48 4PX -0.00002 0.00264 -0.00008 -0.00005 -0.03384 49 4PY 0.02566 0.00075 -0.01896 0.05189 0.00110 50 4PZ -0.00157 0.04148 -0.00054 -0.00090 0.01668 51 5PX 0.00150 -0.05155 0.00123 -0.00216 0.17322 52 5PY -0.07707 -0.00220 0.05807 -0.17149 -0.00351 53 5PZ 0.00550 -0.16368 0.00274 0.00223 -0.03093 54 6PX 0.00419 -0.15089 0.00321 -0.00135 0.12187 55 6PY -0.12133 -0.00604 0.01549 -0.03637 0.00124 56 6PZ -0.00111 0.11310 -0.00290 -0.00064 0.01481 57 7D 0 0.00074 -0.03031 0.00058 0.00111 -0.05994 58 7D+1 0.00043 0.00147 -0.00034 0.00033 0.02115 59 7D-1 0.04078 -0.00018 -0.05569 -0.04639 -0.00094 60 7D+2 0.00080 -0.02155 0.00012 0.00253 -0.04012 61 7D-2 -0.05111 -0.00110 0.04221 -0.00962 -0.00045 62 8D 0 0.00028 -0.00819 0.00010 0.00032 -0.01912 63 8D+1 0.00021 -0.00163 -0.00008 0.00006 0.00728 64 8D-1 0.01179 -0.00005 -0.01506 -0.01274 -0.00025 65 8D+2 0.00022 -0.00571 0.00004 0.00073 -0.00966 66 8D-2 -0.01650 -0.00054 0.01272 -0.00239 0.00012 67 4 Cu 1S -0.00009 0.00464 -0.00012 -0.00013 0.00553 68 2S -0.00744 0.22560 -0.00358 -0.00729 0.19922 69 3S 0.00277 -0.01609 -0.00098 0.00311 -0.07452 70 4PX -0.00006 0.00507 -0.00025 -0.00009 0.03343 71 4PY 0.02674 0.00026 -0.02443 -0.04870 -0.00088 72 4PZ 0.00059 -0.02275 0.00039 -0.00083 0.01219 73 5PX 0.00166 -0.04495 0.00133 0.00274 -0.16885 74 5PY -0.07332 -0.00074 0.06887 0.15161 0.00267 75 5PZ -0.00250 0.10078 -0.00170 0.00160 -0.01602 76 6PX 0.00440 -0.16931 0.00391 0.00231 -0.09860 77 6PY -0.10184 -0.00471 -0.00353 0.01228 -0.00108 78 6PZ 0.00117 -0.18504 0.00470 0.00076 0.06023 79 7D 0 -0.00169 0.02848 -0.00008 0.00146 -0.05782 80 7D+1 -0.00127 0.03294 -0.00051 -0.00059 -0.02932 81 7D-1 0.03798 0.00048 -0.05052 0.04889 0.00100 82 7D+2 -0.00153 0.03951 -0.00059 0.00238 -0.03990 83 7D-2 0.05588 0.00081 -0.04924 -0.00351 0.00017 84 8D 0 -0.00064 0.00742 0.00010 0.00034 -0.01794 85 8D+1 -0.00044 0.01186 -0.00019 -0.00020 -0.00907 86 8D-1 0.01088 0.00003 -0.01366 0.01318 0.00012 87 8D+2 -0.00048 0.01337 -0.00022 0.00063 -0.00942 88 8D-2 0.01760 0.00058 -0.01434 -0.00075 0.00044 89 5 Cu 1S 0.00294 -0.00007 -0.00447 0.00054 -0.00516 90 2S 0.16896 0.00422 -0.14953 0.01246 -0.19584 91 3S 0.04974 -0.02954 0.05425 -0.00718 0.07700 92 4PX -0.00151 0.03400 -0.00202 -0.05019 -0.00168 93 4PY 0.00240 0.00368 -0.00231 0.00202 -0.02931 94 4PZ -0.02252 0.00916 0.02789 0.00256 -0.01384 95 5PX 0.00819 -0.09876 0.00220 0.16178 0.00237 96 5PY -0.03175 -0.01974 0.03839 -0.01242 0.15845 97 5PZ 0.09286 -0.02695 -0.12199 -0.00726 0.02016 98 6PX 0.01315 -0.08598 0.00631 0.06835 0.00393 99 6PY -0.17444 0.00088 0.01361 -0.00564 0.09487 100 6PZ -0.20373 0.02031 -0.06974 0.00817 -0.03467 101 7D 0 0.02309 -0.00283 -0.01798 -0.00325 0.05978 102 7D+1 0.00270 0.05940 -0.00310 0.04729 0.01132 103 7D-1 0.01138 0.00904 -0.01328 -0.00068 0.02340 104 7D+2 -0.02502 -0.00478 0.01694 0.00115 -0.04564 105 7D-2 -0.00133 0.07041 -0.00249 -0.00608 0.00151 106 8D 0 0.00586 -0.00096 -0.00421 -0.00091 0.01896 107 8D+1 0.00072 0.01672 -0.00085 0.01275 0.00341 108 8D-1 0.00302 0.00228 -0.00432 -0.00054 0.00804 109 8D+2 -0.00780 -0.00160 0.00540 0.00037 -0.01142 110 8D-2 -0.00040 0.02197 -0.00074 -0.00148 0.00036 111 6 Cu 1S -0.00185 0.00325 0.00330 0.00449 0.00027 112 2S -0.10853 0.15672 0.11394 0.17334 0.00230 113 3S -0.02400 -0.00700 -0.01932 0.01489 0.00209 114 4PX -0.01218 -0.01739 0.00839 -0.02064 -0.04449 115 4PY -0.01051 -0.01129 0.01530 0.02082 -0.03987 116 4PZ -0.02284 0.01960 0.01367 -0.01032 0.00170 117 5PX 0.02237 0.07058 -0.00813 0.09765 0.14197 118 5PY 0.03586 0.01210 -0.07265 -0.09697 0.12861 119 5PZ 0.08468 -0.08228 -0.06765 0.00716 -0.00669 120 6PX -0.00290 0.13416 0.07410 0.08091 0.03978 121 6PY 0.15958 -0.01659 -0.00687 -0.04308 0.04011 122 6PZ -0.16394 0.06718 -0.09483 -0.11100 -0.03191 123 7D 0 -0.01212 0.01895 0.01772 -0.05229 0.00257 124 7D+1 0.02807 0.05874 -0.00551 -0.01591 -0.03814 125 7D-1 0.03459 0.02383 -0.02977 0.01421 -0.03714 126 7D+2 0.03881 0.04885 -0.02858 -0.00004 0.00414 127 7D-2 0.01464 -0.02505 -0.01443 0.04068 -0.00429 128 8D 0 -0.00268 0.00486 0.00486 -0.01666 0.00062 129 8D+1 0.00841 0.01688 -0.00145 -0.00549 -0.01042 130 8D-1 0.01017 0.00741 -0.00808 0.00499 -0.01011 131 8D+2 0.01239 0.01549 -0.00833 0.00001 0.00111 132 8D-2 0.00496 -0.00803 -0.00436 0.00987 -0.00145 133 7 Cu 1S -0.00182 -0.00269 0.00310 -0.00487 -0.00007 134 2S -0.10131 -0.13304 0.10556 -0.18275 -0.00573 135 3S -0.01424 0.00469 -0.01377 -0.00824 0.00346 136 4PX 0.01075 -0.01760 -0.00776 -0.02014 0.04344 137 4PY -0.01175 0.01608 0.01352 -0.01894 -0.04074 138 4PZ -0.02312 -0.03713 0.01700 0.01099 -0.00214 139 5PX -0.01666 0.07350 0.00655 0.10065 -0.13953 140 5PY 0.03971 -0.02875 -0.06475 0.09492 0.13360 141 5PZ 0.08748 0.13676 -0.07922 -0.01253 0.00623 142 6PX -0.02049 0.13025 -0.06106 0.10501 -0.04775 143 6PY 0.13464 0.00388 -0.01828 0.03966 0.04622 144 6PZ -0.12660 -0.07749 -0.08054 0.09889 0.01435 145 7D 0 -0.00350 -0.01267 0.02161 0.05324 -0.00261 146 7D+1 -0.03600 0.04005 0.00803 -0.00867 0.03520 147 7D-1 0.03780 -0.03983 -0.03186 -0.00992 -0.03615 148 7D+2 0.03880 -0.04388 -0.02646 0.00046 0.00833 149 7D-2 -0.00916 -0.01171 0.01496 0.03976 0.00220 150 8D 0 -0.00039 -0.00293 0.00614 0.01684 -0.00066 151 8D+1 -0.01050 0.01106 0.00200 -0.00321 0.00982 152 8D-1 0.01139 -0.01216 -0.00884 -0.00346 -0.01024 153 8D+2 0.01252 -0.01381 -0.00781 -0.00001 0.00205 154 8D-2 -0.00334 -0.00366 0.00447 0.00965 0.00084 155 8 Cu 1S 0.00193 -0.00261 -0.00297 0.00502 0.00016 156 2S 0.10886 -0.12793 -0.10081 0.18402 0.00355 157 3S 0.01336 0.00735 0.01513 0.01643 0.00278 158 4PX -0.00948 -0.01713 0.00821 0.01852 0.04456 159 4PY -0.01009 -0.01621 0.01373 -0.02229 0.04019 160 4PZ 0.02611 -0.03650 -0.01621 -0.00951 -0.00250 161 5PX 0.01184 0.07241 -0.00864 -0.09542 -0.14485 162 5PY 0.03657 0.02870 -0.06491 0.10546 -0.13017 163 5PZ -0.09778 0.13430 0.07662 0.00749 0.00642 164 6PX 0.01367 0.13310 0.05509 -0.10421 -0.05575 165 6PY 0.13559 0.00705 -0.01821 0.04240 -0.04758 166 6PZ 0.12631 -0.06124 0.08427 -0.09870 0.00502 167 7D 0 0.00532 -0.01453 -0.02163 -0.05339 -0.00515 168 7D+1 0.03437 0.04140 -0.01036 0.00804 0.03537 169 7D-1 0.03441 0.04141 -0.03282 -0.01368 0.03564 170 7D+2 -0.03499 -0.04437 0.02742 -0.00135 0.00976 171 7D-2 -0.00955 0.01143 0.01448 0.03805 -0.00018 172 8D 0 0.00097 -0.00369 -0.00623 -0.01669 -0.00149 173 8D+1 0.01026 0.01141 -0.00276 0.00325 0.00997 174 8D-1 0.01031 0.01282 -0.00912 -0.00468 0.01011 175 8D+2 -0.01131 -0.01380 0.00808 -0.00037 0.00262 176 8D-2 -0.00339 0.00345 0.00428 0.00915 -0.00034 177 9 Cu 1S 0.00166 0.00323 -0.00345 -0.00439 0.00005 178 2S 0.09865 0.15688 -0.11937 -0.17324 -0.00603 179 3S 0.02562 -0.00353 0.01740 -0.01099 0.00034 180 4PX 0.01334 -0.01698 -0.00775 0.02207 -0.04354 181 4PY -0.01110 0.01132 0.01499 0.01783 0.04069 182 4PZ 0.02237 0.02089 -0.01487 0.01148 0.00228 183 5PX -0.02687 0.06967 0.00561 -0.10264 0.13766 184 5PY 0.03659 -0.01227 -0.07295 -0.08782 -0.13265 185 5PZ -0.08210 -0.08646 0.07229 -0.01079 -0.00662 186 6PX -0.00434 0.13124 -0.07990 -0.08288 0.03562 187 6PY 0.15734 0.02726 -0.00804 -0.04250 -0.04324 188 6PZ 0.16224 0.08316 0.09223 0.10622 -0.02747 189 7D 0 0.01097 0.01916 -0.01844 0.05215 0.00516 190 7D+1 -0.03224 0.05679 0.00354 0.01598 -0.03800 191 7D-1 0.03520 -0.02216 -0.02850 0.00993 0.03763 192 7D+2 -0.04189 0.04760 0.02695 -0.00020 0.00370 193 7D-2 0.01223 0.02532 -0.01502 0.04163 0.00615 194 8D 0 0.00234 0.00497 -0.00501 0.01659 0.00141 195 8D+1 -0.00958 0.01634 0.00084 0.00533 -0.01035 196 8D-1 0.01033 -0.00689 -0.00768 0.00371 0.01029 197 8D+2 -0.01345 0.01496 0.00788 0.00007 0.00105 198 8D-2 0.00417 0.00808 -0.00453 0.01017 0.00187 199 10 Cu 1S -0.00296 -0.00019 0.00447 -0.00003 -0.00517 200 2S -0.17040 0.00003 0.15009 0.00006 -0.19618 201 3S -0.04537 -0.03810 -0.05613 0.01018 0.08169 202 4PX -0.00039 0.03471 0.00055 0.04989 0.00169 203 4PY 0.00269 -0.00296 -0.00209 -0.00132 0.02945 204 4PZ 0.02136 0.00893 -0.02785 -0.00244 -0.01418 205 5PX -0.00231 -0.10034 0.00258 -0.16060 -0.00779 206 5PY -0.03296 0.01805 0.03725 0.00102 -0.15896 207 5PZ -0.08925 -0.02713 0.12196 0.00781 0.02161 208 6PX -0.01000 -0.08569 -0.00275 -0.06572 -0.00239 209 6PY -0.17542 -0.01287 0.01356 0.00503 -0.09272 210 6PZ 0.20347 0.04068 0.06847 -0.00762 -0.04044 211 7D 0 -0.02348 -0.00283 0.01834 -0.00188 0.05984 212 7D+1 -0.00620 0.05867 0.00092 -0.04822 0.00839 213 7D-1 0.01275 -0.00750 -0.01362 0.00295 -0.02371 214 7D+2 0.02574 -0.00259 -0.01704 -0.00036 -0.04587 215 7D-2 0.00314 -0.07049 -0.00015 -0.00463 -0.00323 216 8D 0 -0.00593 -0.00058 0.00425 -0.00088 0.01900 217 8D+1 -0.00186 0.01661 0.00032 -0.01301 0.00243 218 8D-1 0.00346 -0.00177 -0.00450 0.00061 -0.00813 219 8D+2 0.00802 -0.00083 -0.00544 -0.00034 -0.01155 220 8D-2 0.00057 -0.02207 0.00026 -0.00097 -0.00144 221 11 N 1S 0.00029 -0.00455 0.00003 0.00032 -0.00137 222 2S -0.00066 0.01014 -0.00008 -0.00076 0.00224 223 3S -0.00186 0.02936 -0.00019 -0.00207 0.01494 224 4PX -0.00037 -0.00772 -0.00060 0.00003 0.00021 225 4PY 0.26318 0.01429 0.34476 -0.01241 -0.00057 226 4PZ -0.00125 0.01850 -0.00014 -0.00117 0.00215 227 5PX -0.00239 0.07013 -0.00234 -0.00006 0.00088 228 5PY 0.23904 0.01294 0.29848 -0.01122 -0.00049 229 5PZ -0.00069 0.01433 -0.00005 -0.00094 0.00005 230 12 C 1S -0.00031 0.01135 -0.00027 0.00002 0.00246 231 2S 0.00074 -0.02756 0.00067 -0.00011 -0.00459 232 3S 0.00354 -0.13443 0.00325 -0.00039 -0.03111 233 4PX 0.00053 -0.01249 0.00087 -0.00007 -0.00877 234 4PY -0.22083 -0.01025 -0.18408 -0.17568 -0.00744 235 4PZ 0.00082 -0.03197 0.00070 -0.00006 -0.00759 236 5PX 0.00031 -0.01355 0.00063 -0.00005 -0.00704 237 5PY -0.15618 -0.00759 -0.15172 -0.18724 -0.00778 238 5PZ 0.00149 -0.05548 0.00148 0.00065 -0.01167 239 13 C 1S 0.00031 -0.01145 0.00022 0.00002 0.00230 240 2S -0.00074 0.02786 -0.00055 -0.00010 -0.00412 241 3S -0.00437 0.15183 -0.00286 -0.00038 -0.02899 242 4PX 0.00152 -0.02677 0.00083 0.00009 0.00611 243 4PY -0.22596 -0.01049 -0.18402 0.18658 0.00788 244 4PZ -0.00103 0.03346 -0.00072 -0.00005 -0.00695 245 5PX 0.00156 -0.02709 0.00077 -0.00019 0.00531 246 5PY -0.16291 -0.00797 -0.15234 0.19729 0.00823 247 5PZ -0.00061 0.03117 -0.00116 0.00047 -0.00752 248 14 C 1S 0.00017 -0.00501 0.00010 0.00007 -0.00041 249 2S -0.00047 0.01295 -0.00026 -0.00025 0.00109 250 3S -0.00068 0.02353 -0.00036 -0.00006 0.00200 251 4PX 0.00035 -0.00254 0.00042 -0.00050 -0.00054 252 4PY -0.12057 -0.00623 -0.13667 0.19312 0.00803 253 4PZ -0.00075 0.02336 -0.00046 -0.00019 0.00407 254 5PX 0.00087 -0.02113 0.00102 -0.00046 -0.00356 255 5PY -0.13860 -0.00724 -0.15903 0.20684 0.00859 256 5PZ -0.00042 0.01165 -0.00011 0.00014 0.00319 257 15 H 1S 0.00030 -0.00953 0.00017 0.00006 -0.00055 258 2S -0.00065 0.04057 -0.00120 0.00028 0.02563 259 16 C 1S -0.00007 0.00370 -0.00008 0.00008 -0.00040 260 2S 0.00007 -0.00703 0.00018 -0.00025 0.00082 261 3S 0.00109 -0.03694 0.00064 -0.00018 0.00448 262 4PX 0.00033 -0.00377 0.00033 0.00049 0.00034 263 4PY -0.11335 -0.00595 -0.13658 -0.18394 -0.00761 264 4PZ 0.00038 -0.01774 0.00041 -0.00023 0.00381 265 5PX 0.00081 -0.02374 0.00090 0.00071 0.00316 266 5PY -0.13198 -0.00694 -0.15912 -0.19668 -0.00815 267 5PZ 0.00056 -0.01732 0.00008 -0.00003 0.00375 268 17 H 1S -0.00018 0.00730 -0.00018 0.00008 -0.00039 269 2S 0.00187 -0.05492 0.00107 0.00019 0.02135 270 18 C 1S 0.00001 -0.00066 -0.00004 0.00006 0.00070 271 2S -0.00006 0.00204 0.00008 -0.00016 -0.00119 272 3S -0.00010 0.00586 0.00027 -0.00050 -0.00957 273 4PX -0.00033 -0.01317 -0.00042 0.00003 -0.00031 274 4PY 0.32158 0.01584 0.32666 -0.01010 -0.00045 275 4PZ -0.00025 0.00105 -0.00019 -0.00003 -0.00101 276 5PX -0.00022 -0.02109 -0.00008 0.00010 -0.00011 277 5PY 0.32037 0.01613 0.34764 -0.01108 -0.00048 278 5PZ -0.00026 0.00102 -0.00012 -0.00002 -0.00413 279 19 H 1S 0.00006 -0.00115 -0.00003 0.00009 0.00056 280 2S -0.00008 0.00641 -0.00036 0.00032 0.00514 281 20 H 1S 0.00007 -0.00141 -0.00001 0.00009 0.00030 282 2S 0.00052 -0.01631 0.00021 0.00042 0.00392 283 21 H 1S -0.00007 -0.00010 -0.00010 0.00000 0.00157 284 2S -0.00006 -0.00194 -0.00013 0.00011 0.00390 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.99415 2 2S -0.00274 0.35711 3 3S 0.05005 0.00071 0.67886 4 4PX -0.00061 -0.00488 0.00787 1.98949 5 4PY 0.00002 0.00039 0.00034 0.00001 1.99260 6 4PZ -0.00051 -0.01283 -0.01757 0.00106 -0.00010 7 5PX 0.00127 0.00464 0.01141 0.05509 -0.00019 8 5PY 0.00003 -0.00047 -0.00046 -0.00004 0.03832 9 5PZ 0.03404 0.11954 0.29151 -0.00291 0.00078 10 6PX -0.00174 0.01877 0.00300 -0.03023 0.00053 11 6PY -0.00023 -0.00004 -0.00223 0.00018 -0.01861 12 6PZ 0.01030 -0.03924 0.10197 0.00493 0.00000 13 7D 0 0.00255 -0.10700 -0.18329 -0.00385 0.00021 14 7D+1 -0.00032 -0.00884 -0.01473 -0.00173 -0.00006 15 7D-1 0.00005 0.00031 0.00374 -0.00008 -0.00113 16 7D+2 0.00228 0.00439 -0.06306 0.00089 0.00001 17 7D-2 -0.00004 -0.00019 -0.00436 0.00005 0.00050 18 8D 0 -0.00212 -0.03479 -0.05834 -0.00154 0.00011 19 8D+1 -0.00012 -0.00284 -0.00556 0.00152 -0.00008 20 8D-1 0.00005 -0.00007 0.00134 -0.00005 -0.00166 21 8D+2 0.00150 0.00106 -0.01991 0.00095 0.00001 22 8D-2 -0.00003 0.00001 -0.00150 0.00002 0.00062 23 2 Cu 1S -0.00019 0.00226 0.00003 -0.00003 0.00000 24 2S 0.00197 0.08642 -0.08734 -0.00502 0.00023 25 3S 0.00535 0.03977 -0.18921 -0.00430 0.00015 26 4PX -0.00013 0.00180 0.00088 0.00096 0.00001 27 4PY -0.00001 -0.00011 0.00015 0.00001 0.00113 28 4PZ 0.00081 -0.00730 -0.00781 0.00036 -0.00001 29 5PX -0.00020 -0.00202 0.00138 -0.00339 -0.00001 30 5PY 0.00000 0.00015 -0.00033 0.00000 -0.00383 31 5PZ -0.00146 0.04452 0.01535 -0.00099 0.00005 32 6PX -0.00009 -0.01474 -0.00304 0.00895 -0.00007 33 6PY 0.00004 -0.00007 0.00036 -0.00004 0.00296 34 6PZ 0.00126 0.05119 0.02354 -0.00227 0.00010 35 7D 0 0.00075 0.00757 -0.00200 -0.00151 0.00003 36 7D+1 -0.00029 -0.00803 0.01933 -0.00752 0.00000 37 7D-1 0.00002 0.00023 -0.00146 -0.00003 -0.00760 38 7D+2 -0.00010 -0.00015 0.00134 0.00022 0.00000 39 7D-2 -0.00002 -0.00043 0.00007 0.00003 0.00052 40 8D 0 0.00043 0.00222 -0.00284 -0.00061 0.00001 41 8D+1 -0.00003 -0.00152 0.00615 -0.00269 0.00000 42 8D-1 0.00001 0.00005 -0.00044 -0.00001 -0.00264 43 8D+2 -0.00004 0.00002 0.00039 0.00007 0.00000 44 8D-2 -0.00001 -0.00014 0.00004 0.00001 0.00013 45 3 Cu 1S 0.00038 0.00004 -0.00067 -0.00043 0.00000 46 2S -0.00040 -0.07210 0.05436 -0.01132 -0.00018 47 3S 0.00119 0.04197 0.06434 0.01444 0.00002 48 4PX -0.00112 -0.00201 0.00909 -0.00004 0.00001 49 4PY 0.00000 -0.00034 0.00028 0.00003 0.00235 50 4PZ -0.00072 -0.00589 -0.00782 -0.00036 -0.00003 51 5PX -0.00010 -0.01063 0.00930 -0.00258 -0.00001 52 5PY -0.00001 0.00082 -0.00071 -0.00009 -0.00779 53 5PZ -0.00038 0.00656 -0.02764 0.00091 0.00004 54 6PX -0.00062 -0.01976 -0.04383 -0.00027 -0.00021 55 6PY 0.00003 0.00084 -0.00035 0.00001 -0.00656 56 6PZ 0.00093 0.02354 -0.00479 -0.01615 0.00042 57 7D 0 -0.00130 -0.03393 -0.04337 -0.00062 -0.00004 58 7D+1 -0.00086 -0.00076 -0.01400 -0.00114 0.00004 59 7D-1 -0.00001 0.00001 0.00012 -0.00003 -0.00338 60 7D+2 0.00075 -0.00484 -0.12847 -0.00341 -0.00002 61 7D-2 0.00003 0.00025 -0.00379 -0.00006 -0.00544 62 8D 0 -0.00016 -0.01036 -0.01732 0.00015 0.00000 63 8D+1 -0.00002 -0.00151 -0.00420 -0.00043 0.00002 64 8D-1 0.00000 0.00001 0.00005 -0.00001 -0.00100 65 8D+2 0.00050 -0.00105 -0.04778 -0.00059 0.00000 66 8D-2 0.00002 0.00009 -0.00125 -0.00002 -0.00192 67 4 Cu 1S 0.00018 0.00059 0.00084 0.00047 0.00000 68 2S -0.00025 -0.04215 0.03142 0.01322 0.00003 69 3S 0.00018 0.08274 0.11446 -0.01690 0.00035 70 4PX 0.00089 0.00069 -0.00603 0.00041 0.00000 71 4PY 0.00001 0.00018 -0.00030 0.00000 0.00229 72 4PZ -0.00118 -0.01405 0.00076 0.00184 -0.00003 73 5PX -0.00017 0.01270 -0.00148 -0.00360 0.00008 74 5PY -0.00001 -0.00045 -0.00021 0.00002 -0.00725 75 5PZ -0.00045 0.03762 -0.03648 -0.00471 0.00001 76 6PX 0.00132 -0.02097 0.05986 -0.00025 -0.00027 77 6PY 0.00027 -0.00013 0.00290 -0.00030 -0.00715 78 6PZ 0.00104 -0.05610 -0.00804 0.01999 -0.00044 79 7D 0 -0.00135 -0.03152 -0.05926 0.00195 -0.00011 80 7D+1 0.00032 -0.00241 0.01781 0.00128 -0.00002 81 7D-1 -0.00001 -0.00055 0.00225 0.00003 -0.00397 82 7D+2 0.00081 -0.00042 -0.12487 0.00473 -0.00003 83 7D-2 0.00001 -0.00007 0.00000 0.00004 0.00499 84 8D 0 -0.00016 -0.01032 -0.02183 0.00032 -0.00003 85 8D+1 -0.00021 -0.00033 0.00622 0.00047 -0.00001 86 8D-1 0.00000 -0.00007 0.00077 0.00000 -0.00118 87 8D+2 0.00047 0.00012 -0.04581 0.00117 -0.00002 88 8D-2 0.00001 -0.00001 -0.00005 0.00002 0.00177 89 5 Cu 1S 0.00038 0.00037 -0.00057 0.00009 0.00014 90 2S -0.00020 -0.05921 0.04317 0.00134 0.01191 91 3S 0.00383 0.06909 0.07743 0.00115 -0.02203 92 4PX -0.00008 0.00195 -0.00250 0.00244 0.00004 93 4PY 0.00084 0.00111 -0.00700 0.00019 0.00022 94 4PZ -0.00090 -0.01002 -0.00438 0.00059 0.00078 95 5PX -0.00004 -0.00565 0.00401 -0.01005 0.00027 96 5PY 0.00078 0.01194 -0.00581 -0.00041 -0.00394 97 5PZ -0.00058 0.02064 -0.03045 -0.00164 0.00174 98 6PX 0.00094 -0.02045 0.00325 0.00945 -0.00070 99 6PY -0.00098 0.00262 0.04261 -0.00054 -0.01234 100 6PZ -0.00373 -0.01173 -0.01916 -0.00203 -0.00090 101 7D 0 -0.00127 -0.03276 -0.04913 0.00085 0.00125 102 7D+1 0.00006 0.00370 -0.01938 -0.00379 0.00031 103 7D-1 0.00061 -0.00146 0.01665 0.00083 0.00000 104 7D+2 -0.00077 0.00268 0.12657 -0.00077 -0.00398 105 7D-2 0.00026 0.00587 -0.01202 0.00543 0.00000 106 8D 0 -0.00015 -0.01017 -0.01906 0.00029 -0.00025 107 8D+1 0.00007 0.00091 -0.00688 -0.00064 0.00003 108 8D-1 -0.00010 0.00043 0.00550 0.00025 0.00017 109 8D+2 -0.00050 0.00048 0.04674 -0.00026 -0.00086 110 8D-2 0.00008 0.00187 -0.00408 0.00190 0.00002 111 6 Cu 1S -0.00356 -0.00651 -0.00230 -0.00179 0.00055 112 2S -0.00426 0.10353 0.03109 -0.01346 0.01011 113 3S -0.01533 -0.03322 -0.20734 -0.02524 0.02390 114 4PX 0.00130 0.01617 0.01802 0.00098 0.00026 115 4PY -0.00125 -0.01707 -0.01336 0.00072 0.00108 116 4PZ 0.00234 0.03898 0.01537 0.00062 -0.00159 117 5PX 0.00326 -0.01742 0.03415 0.00083 -0.00381 118 5PY -0.00277 0.02107 -0.03762 -0.00630 -0.00135 119 5PZ 0.00437 -0.11012 0.05738 0.01178 -0.00089 120 6PX 0.00203 0.02000 0.04898 0.00005 -0.00276 121 6PY 0.00004 0.00102 -0.04523 0.00051 0.01236 122 6PZ -0.00177 -0.00063 0.02488 -0.01875 -0.00031 123 7D 0 0.00095 0.03802 0.21505 -0.01019 0.00816 124 7D+1 -0.00063 0.01892 0.20730 -0.00006 0.01556 125 7D-1 0.00040 -0.01087 -0.17395 0.01557 0.00120 126 7D+2 -0.00007 0.00467 0.00383 0.00681 0.00752 127 7D-2 0.00065 -0.01068 -0.17740 0.00315 -0.00224 128 8D 0 -0.00002 0.01346 0.07122 -0.00421 0.00300 129 8D+1 -0.00032 0.00555 0.06834 0.00146 0.00376 130 8D-1 0.00022 -0.00320 -0.05676 0.00472 0.00249 131 8D+2 -0.00003 0.00148 0.00140 0.00288 0.00277 132 8D-2 0.00029 -0.00154 -0.05886 0.00008 0.00071 133 7 Cu 1S -0.00357 -0.00718 -0.00205 0.00144 0.00060 134 2S -0.00442 0.08318 0.03841 0.01224 0.01031 135 3S -0.01603 -0.05451 -0.21814 0.02178 0.02684 136 4PX -0.00089 -0.01470 -0.01715 0.00146 -0.00042 137 4PY -0.00106 -0.01438 -0.01685 -0.00026 0.00109 138 4PZ 0.00231 0.03781 0.02005 -0.00235 -0.00155 139 5PX -0.00254 0.01531 -0.03101 -0.00266 0.00388 140 5PY -0.00274 0.01511 -0.03434 0.00455 -0.00115 141 5PZ 0.00489 -0.09747 0.05031 -0.00577 -0.00131 142 6PX -0.00256 0.01798 -0.05584 0.00151 0.00368 143 6PY -0.00083 -0.00109 -0.05003 0.00015 0.01327 144 6PZ 0.00272 -0.05401 0.03810 0.01890 -0.00257 145 7D 0 0.00051 0.03711 0.25273 0.01096 0.01173 146 7D+1 0.00084 -0.00728 -0.16761 0.00252 -0.01478 147 7D-1 0.00051 -0.01596 -0.19021 -0.01685 0.00061 148 7D+2 -0.00029 -0.00512 -0.00738 -0.00701 0.00595 149 7D-2 -0.00064 0.00611 0.16264 0.00184 0.00243 150 8D 0 -0.00018 0.01333 0.08355 0.00421 0.00385 151 8D+1 0.00023 -0.00177 -0.05541 0.00247 -0.00337 152 8D-1 0.00018 -0.00441 -0.06237 -0.00510 0.00255 153 8D+2 -0.00011 -0.00152 -0.00241 -0.00279 0.00240 154 8D-2 -0.00019 0.00007 0.05420 -0.00034 -0.00048 155 8 Cu 1S -0.00345 -0.00701 -0.00256 0.00137 -0.00063 156 2S -0.00440 0.07749 0.03918 0.01237 -0.01032 157 3S -0.01638 -0.05197 -0.21702 0.02243 -0.02748 158 4PX -0.00089 -0.01458 -0.01630 0.00145 0.00043 159 4PY 0.00104 0.01438 0.01559 0.00032 0.00110 160 4PZ 0.00227 0.03764 0.02116 -0.00225 0.00157 161 5PX -0.00269 0.01562 -0.03185 -0.00229 -0.00416 162 5PY 0.00295 -0.01565 0.03504 -0.00483 -0.00088 163 5PZ 0.00501 -0.09621 0.04852 -0.00598 0.00149 164 6PX -0.00244 0.01830 -0.05516 0.00122 -0.00334 165 6PY 0.00074 -0.00189 0.04852 -0.00008 0.01306 166 6PZ 0.00202 -0.05438 0.03018 0.01939 0.00128 167 7D 0 0.00059 0.03623 0.25211 0.01043 -0.01116 168 7D+1 0.00072 -0.00655 -0.16148 0.00234 0.01451 169 7D-1 -0.00044 0.01443 0.18200 0.01641 0.00068 170 7D+2 -0.00021 -0.00459 -0.00389 -0.00668 -0.00574 171 7D-2 0.00060 -0.00557 -0.16040 -0.00184 0.00239 172 8D 0 -0.00018 0.01315 0.08351 0.00411 -0.00380 173 8D+1 0.00027 -0.00150 -0.05322 0.00233 0.00347 174 8D-1 -0.00024 0.00393 0.05949 0.00510 0.00244 175 8D+2 -0.00007 -0.00137 -0.00119 -0.00271 -0.00232 176 8D-2 0.00024 0.00009 -0.05332 0.00027 -0.00041 177 9 Cu 1S -0.00352 -0.00649 -0.00190 -0.00184 -0.00059 178 2S -0.00418 0.10415 0.03146 -0.01369 -0.01016 179 3S -0.01492 -0.03141 -0.20087 -0.02590 -0.02422 180 4PX 0.00129 0.01582 0.01848 0.00100 -0.00020 181 4PY 0.00124 0.01698 0.01355 -0.00070 0.00112 182 4PZ 0.00232 0.03859 0.01505 0.00064 0.00172 183 5PX 0.00314 -0.01683 0.03195 0.00094 0.00373 184 5PY 0.00270 -0.02094 0.03631 0.00630 -0.00133 185 5PZ 0.00445 -0.10890 0.05817 0.01165 0.00065 186 6PX 0.00214 0.01980 0.04989 -0.00002 0.00323 187 6PY -0.00031 -0.00108 0.04158 -0.00012 0.01243 188 6PZ -0.00201 -0.00134 0.02220 -0.01840 0.00133 189 7D 0 0.00088 0.03750 0.21742 -0.01013 -0.00823 190 7D+1 -0.00058 0.01905 0.20687 -0.00004 -0.01568 191 7D-1 -0.00041 0.01046 0.17453 -0.01553 0.00101 192 7D+2 0.00002 0.00507 0.00529 0.00680 -0.00746 193 7D-2 -0.00062 0.01035 0.17794 -0.00313 -0.00239 194 8D 0 -0.00005 0.01332 0.07191 -0.00418 -0.00303 195 8D+1 -0.00030 0.00556 0.06820 0.00145 -0.00380 196 8D-1 -0.00023 0.00305 0.05692 -0.00471 0.00242 197 8D+2 0.00001 0.00159 0.00196 0.00287 -0.00276 198 8D-2 -0.00026 0.00140 0.05909 -0.00009 0.00066 199 10 Cu 1S 0.00038 0.00037 -0.00043 0.00012 -0.00014 200 2S -0.00017 -0.05762 0.04238 0.00130 -0.01203 201 3S 0.00387 0.06886 0.07924 0.00081 0.02229 202 4PX -0.00009 0.00145 -0.00173 0.00247 0.00000 203 4PY -0.00083 -0.00105 0.00640 -0.00015 0.00024 204 4PZ -0.00091 -0.01029 -0.00453 0.00062 -0.00084 205 5PX 0.00001 -0.00401 0.00277 -0.01002 -0.00024 206 5PY -0.00079 -0.01192 0.00458 0.00042 -0.00399 207 5PZ -0.00052 0.02208 -0.03009 -0.00171 -0.00159 208 6PX 0.00102 -0.02156 0.00478 0.00933 -0.00007 209 6PY 0.00122 -0.00077 -0.03986 0.00027 -0.01225 210 6PZ -0.00407 -0.01201 -0.02271 -0.00178 0.00084 211 7D 0 -0.00128 -0.03263 -0.05051 0.00087 -0.00133 212 7D+1 0.00006 0.00421 -0.01987 -0.00384 -0.00029 213 7D-1 -0.00057 0.00156 -0.01682 -0.00083 0.00005 214 7D+2 -0.00076 0.00279 0.12350 -0.00065 0.00406 215 7D-2 -0.00024 -0.00556 0.01164 -0.00542 -0.00004 216 8D 0 -0.00016 -0.01015 -0.01956 0.00030 0.00023 217 8D+1 0.00005 0.00091 -0.00703 -0.00067 -0.00005 218 8D-1 0.00011 -0.00037 -0.00556 -0.00025 0.00020 219 8D+2 -0.00049 0.00049 0.04570 -0.00023 0.00088 220 8D-2 -0.00008 -0.00182 0.00404 -0.00191 -0.00003 221 11 N 1S 0.00603 -0.02746 0.03877 -0.00059 0.00003 222 2S -0.01544 0.05518 -0.09637 0.00121 -0.00007 223 3S -0.01267 0.02914 -0.14994 0.00410 -0.00020 224 4PX -0.00012 -0.00051 0.01281 -0.01270 0.00002 225 4PY 0.00000 -0.00021 0.00090 0.00002 -0.02157 226 4PZ -0.02115 0.17026 -0.32163 0.00280 -0.00015 227 5PX -0.00010 0.00432 -0.00320 0.05791 0.00001 228 5PY -0.00001 -0.00032 0.00031 0.00016 -0.01026 229 5PZ 0.01319 0.06178 -0.08926 0.00121 -0.00001 230 12 C 1S -0.00118 0.01234 -0.01756 0.00155 0.00000 231 2S 0.00185 -0.03227 0.03794 -0.00387 -0.00001 232 3S 0.01157 -0.07619 0.08073 -0.02369 -0.00001 233 4PX -0.00279 0.00481 -0.06434 0.00505 -0.00002 234 4PY 0.00001 0.00043 0.00056 0.00002 -0.00913 235 4PZ -0.00132 -0.04258 0.04684 -0.00870 -0.00002 236 5PX -0.00888 -0.03646 -0.02553 0.03988 -0.00012 237 5PY -0.00002 0.00021 0.00009 0.00011 -0.00659 238 5PZ -0.01021 0.05089 -0.00910 -0.06041 0.00019 239 13 C 1S -0.00120 0.01096 -0.01688 -0.00150 -0.00001 240 2S 0.00200 -0.02834 0.03567 0.00380 0.00000 241 3S 0.01130 -0.06137 0.06911 0.02516 0.00003 242 4PX 0.00284 -0.00767 0.05534 0.00325 0.00008 243 4PY 0.00002 0.00036 0.00094 0.00002 -0.00913 244 4PZ -0.00105 -0.03831 0.03029 0.00878 0.00002 245 5PX 0.00889 0.03407 0.02308 0.03671 0.00016 246 5PY 0.00002 0.00034 0.00045 0.00010 -0.00677 247 5PZ -0.00941 0.05641 -0.01032 0.05741 0.00009 248 14 C 1S 0.00043 -0.00588 0.02275 -0.00054 0.00000 249 2S -0.00077 0.00989 -0.04025 0.00294 -0.00003 250 3S -0.01267 0.07893 -0.07354 -0.02331 0.00011 251 4PX -0.00041 -0.00417 0.00515 -0.00052 -0.00001 252 4PY 0.00000 0.00008 -0.00002 0.00000 0.00314 253 4PZ -0.00163 0.03694 -0.04096 0.00353 -0.00001 254 5PX 0.00228 0.00082 0.02493 -0.03205 0.00004 255 5PY 0.00002 0.00010 0.00014 -0.00010 0.00702 256 5PZ -0.00303 0.03852 -0.04061 -0.02543 0.00006 257 15 H 1S 0.00138 -0.02071 0.01861 0.00004 0.00000 258 2S 0.00839 0.00319 0.02665 -0.00571 0.00005 259 16 C 1S 0.00048 -0.00528 0.02081 0.00035 0.00001 260 2S -0.00088 0.00851 -0.03651 -0.00226 -0.00003 261 3S -0.01243 0.07538 -0.07046 0.02228 0.00003 262 4PX 0.00040 0.00399 -0.00428 -0.00060 -0.00001 263 4PY 0.00000 0.00016 -0.00014 -0.00001 0.00322 264 4PZ -0.00181 0.03435 -0.03031 -0.00254 -0.00003 265 5PX -0.00249 -0.00478 -0.02304 -0.03104 -0.00011 266 5PY 0.00000 0.00013 -0.00018 -0.00011 0.00721 267 5PZ -0.00259 0.03812 -0.03623 0.02372 0.00002 268 17 H 1S 0.00146 -0.01928 0.01909 -0.00037 0.00001 269 2S 0.00828 -0.00334 0.02970 0.00287 0.00008 270 18 C 1S 0.00072 0.00212 0.00624 -0.00007 0.00000 271 2S -0.00090 -0.00478 -0.01883 0.00027 -0.00002 272 3S 0.00291 -0.00605 0.01749 -0.00073 0.00010 273 4PX -0.00002 -0.00085 0.00184 -0.00044 -0.00002 274 4PY -0.00001 -0.00044 -0.00045 -0.00001 0.00797 275 4PZ -0.00021 -0.00150 -0.02574 0.00011 -0.00001 276 5PX -0.00023 -0.00197 -0.00093 -0.02383 0.00000 277 5PY -0.00001 -0.00038 -0.00020 -0.00004 -0.00034 278 5PZ 0.00025 -0.02067 0.02676 0.00055 -0.00001 279 19 H 1S 0.00022 -0.00563 0.00250 -0.00097 0.00000 280 2S 0.00100 -0.00131 -0.00006 0.00816 0.00000 281 20 H 1S 0.00023 -0.00573 0.00067 0.00060 0.00001 282 2S 0.00099 -0.00307 -0.00038 -0.00891 -0.00001 283 21 H 1S -0.00040 0.00568 0.00190 0.00000 0.00000 284 2S -0.00067 0.00657 0.00999 0.00031 0.00000 6 7 8 9 10 6 4PZ 2.01593 7 5PX -0.00332 0.05248 8 5PY 0.00028 0.00023 0.03390 9 5PZ -0.00676 0.01261 -0.00036 0.28844 10 6PX 0.00458 0.00964 -0.00013 0.00160 0.10330 11 6PY 0.00003 -0.00006 0.00077 -0.00170 0.00063 12 6PZ -0.00192 -0.00245 0.00005 0.00178 -0.00503 13 7D 0 -0.04265 0.02776 -0.00070 0.12440 -0.01273 14 7D+1 0.00176 -0.05215 -0.00013 -0.01104 0.10963 15 7D-1 0.00001 -0.00019 -0.08894 0.00074 -0.00017 16 7D+2 0.00093 -0.02113 -0.00004 0.03150 -0.00200 17 7D-2 -0.00001 0.00034 -0.01181 0.00020 0.00158 18 8D 0 -0.01203 0.00935 -0.00021 0.04294 -0.00425 19 8D+1 0.00107 -0.01856 -0.00008 -0.00373 0.03893 20 8D-1 0.00006 -0.00011 -0.02883 0.00021 -0.00005 21 8D+2 -0.00106 -0.00689 -0.00001 0.00958 -0.00074 22 8D-2 -0.00006 0.00012 -0.00385 0.00005 0.00055 23 2 Cu 1S -0.00113 -0.00031 -0.00001 0.00469 0.00078 24 2S -0.01432 0.01316 -0.00056 0.04918 -0.01078 25 3S -0.00009 0.00687 0.00002 0.01392 -0.02092 26 4PX -0.00048 -0.00198 -0.00001 0.00193 0.00122 27 4PY 0.00002 -0.00002 -0.00371 -0.00006 0.00020 28 4PZ 0.00230 -0.00072 0.00005 -0.01118 0.00670 29 5PX -0.00040 0.00676 0.00000 0.00083 0.00057 30 5PY -0.00002 0.00001 0.00841 0.00007 0.00005 31 5PZ -0.01117 0.00311 -0.00015 0.02163 0.00774 32 6PX 0.00340 -0.00042 0.00005 -0.01644 -0.01601 33 6PY 0.00001 0.00003 0.00173 0.00015 0.00054 34 6PZ -0.00967 0.00471 -0.00015 0.05155 0.00444 35 7D 0 -0.00068 0.00351 0.00017 0.02103 -0.00851 36 7D+1 0.00189 0.02428 0.00006 -0.01592 0.08960 37 7D-1 -0.00004 0.00034 0.02316 0.00009 0.00003 38 7D+2 0.00010 -0.00309 -0.00009 -0.00042 -0.00977 39 7D-2 0.00009 0.00000 0.00322 -0.00033 -0.00106 40 8D 0 -0.00021 0.00143 0.00007 0.00801 -0.00313 41 8D+1 0.00065 0.00853 0.00002 -0.00485 0.02964 42 8D-1 -0.00001 0.00012 0.00769 0.00003 0.00001 43 8D+2 0.00004 -0.00080 -0.00002 -0.00012 -0.00320 44 8D-2 0.00003 0.00001 0.00112 -0.00011 -0.00037 45 3 Cu 1S 0.00085 0.00028 0.00000 0.00263 -0.00569 46 2S 0.01603 0.03338 0.00054 -0.05337 -0.04052 47 3S 0.00367 -0.01500 0.00041 0.02571 -0.10667 48 4PX 0.00001 -0.00014 0.00000 -0.00290 -0.00654 49 4PY 0.00008 -0.00005 -0.00916 -0.00023 -0.00008 50 4PZ -0.00017 -0.00113 0.00011 -0.00706 0.00758 51 5PX -0.00093 0.00867 -0.00005 0.00456 0.03196 52 5PY -0.00021 0.00019 0.02284 0.00042 0.00029 53 5PZ -0.00324 0.00060 -0.00024 0.01213 0.00702 54 6PX 0.00838 -0.00195 0.00018 -0.03226 -0.03770 55 6PY 0.00000 0.00003 -0.00043 0.00072 -0.00068 56 6PZ -0.00950 0.00951 -0.00027 0.01593 0.07235 57 7D 0 0.00591 -0.00810 -0.00007 -0.04261 -0.03499 58 7D+1 0.00103 -0.00544 0.00000 -0.05033 0.01156 59 7D-1 0.00001 0.00038 -0.00049 -0.00063 -0.00030 60 7D+2 0.00128 -0.00386 0.00020 -0.05106 -0.04125 61 7D-2 -0.00003 0.00045 0.01531 -0.00123 -0.00081 62 8D 0 0.00245 -0.00371 -0.00005 -0.01454 -0.01209 63 8D+1 0.00129 -0.00180 0.00001 -0.01878 0.00396 64 8D-1 0.00000 0.00013 -0.00059 -0.00021 -0.00012 65 8D+2 0.00066 -0.00236 0.00006 -0.01825 -0.01448 66 8D-2 0.00000 0.00019 0.00533 -0.00040 -0.00030 67 4 Cu 1S 0.00060 -0.00013 0.00001 0.00272 0.00638 68 2S 0.00894 -0.03617 -0.00013 -0.04088 0.01732 69 3S -0.00548 0.02061 -0.00091 0.05131 0.12037 70 4PX 0.00009 -0.00078 0.00010 0.00022 -0.00652 71 4PY -0.00005 0.00005 -0.00849 0.00004 -0.00033 72 4PZ 0.00120 -0.00290 -0.00007 -0.01179 -0.00740 73 5PX -0.00066 0.00965 -0.00021 -0.00177 0.02661 74 5PY 0.00012 -0.00010 0.02138 -0.00032 -0.00013 75 5PZ -0.01084 0.00913 -0.00004 0.03279 -0.00899 76 6PX -0.00595 0.00082 -0.00011 0.01255 -0.03520 77 6PY -0.00024 0.00028 -0.00126 0.00180 0.00131 78 6PZ -0.00021 -0.00750 0.00020 -0.04603 -0.07826 79 7D 0 0.00533 0.00669 -0.00014 -0.04499 0.00720 80 7D+1 -0.00098 -0.01014 0.00002 0.05241 -0.01399 81 7D-1 0.00010 -0.00053 -0.00011 0.00045 0.00243 82 7D+2 -0.00008 -0.00592 0.00050 -0.04288 0.02201 83 7D-2 0.00002 0.00001 -0.01522 -0.00032 -0.00154 84 8D 0 0.00255 0.00313 -0.00003 -0.01612 0.00285 85 8D+1 -0.00118 -0.00363 0.00000 0.01884 -0.00476 86 8D-1 0.00002 -0.00016 -0.00053 0.00025 0.00084 87 8D+2 0.00019 -0.00132 0.00018 -0.01566 0.00767 88 8D-2 0.00001 -0.00006 -0.00530 -0.00013 -0.00051 89 5 Cu 1S 0.00068 0.00003 -0.00010 0.00242 0.00064 90 2S 0.01272 -0.00253 -0.03767 -0.04778 -0.01125 91 3S -0.00877 0.00070 0.00445 0.05354 0.00781 92 4PX -0.00057 -0.01080 0.00029 0.00161 0.00269 93 4PY 0.00010 -0.00026 -0.00104 0.00126 0.00245 94 4PZ 0.00049 -0.00175 0.00021 -0.00869 0.00079 95 5PX 0.00119 0.02284 -0.00021 -0.00174 0.01256 96 5PY -0.00154 0.00184 0.00712 -0.00086 -0.00196 97 5PZ -0.00586 0.00522 0.00516 0.02003 -0.00265 98 6PX -0.00053 -0.00459 -0.00066 -0.00765 -0.05459 99 6PY -0.00152 -0.00019 0.00326 0.01473 0.00576 100 6PZ 0.00758 -0.00177 -0.00079 -0.03320 0.01063 101 7D 0 0.00538 -0.00285 0.00669 -0.03983 -0.00491 102 7D+1 -0.00058 -0.00806 -0.00009 0.00025 -0.01057 103 7D-1 -0.00097 -0.00181 -0.00928 0.05359 -0.01154 104 7D+2 -0.00059 0.00341 0.00108 0.04607 0.00825 105 7D-2 -0.00133 -0.01924 -0.00036 0.00929 -0.06876 106 8D 0 0.00236 -0.00092 0.00292 -0.01400 -0.00154 107 8D+1 -0.00003 -0.00310 0.00003 -0.00018 -0.00407 108 8D-1 -0.00114 -0.00051 -0.00304 0.01956 -0.00425 109 8D+2 -0.00042 0.00122 -0.00043 0.01662 0.00302 110 8D-2 -0.00050 -0.00673 -0.00016 0.00330 -0.02322 111 6 Cu 1S -0.00201 -0.00267 0.00252 0.00136 0.00093 112 2S -0.03293 0.02818 -0.02401 0.05147 0.01306 113 3S 0.00308 -0.01327 0.01345 -0.10771 0.03347 114 4PX -0.00319 0.00374 -0.00828 0.01764 -0.00155 115 4PY 0.00351 -0.01116 0.00162 -0.02107 0.01201 116 4PZ -0.00470 0.00679 -0.00313 0.01102 -0.01636 117 5PX 0.00869 0.00879 -0.00154 0.00501 -0.00429 118 5PY -0.00954 0.00032 0.01053 -0.00055 0.00773 119 5PZ 0.01801 0.00579 -0.00785 -0.03992 -0.00698 120 6PX -0.00916 0.01143 -0.00015 0.03765 0.03974 121 6PY -0.00045 0.00145 0.00575 -0.01164 -0.00788 122 6PZ 0.00534 0.00912 -0.00092 0.01223 0.10716 123 7D 0 -0.00585 0.06620 -0.04927 0.04383 -0.04117 124 7D+1 -0.01128 0.01957 -0.06009 0.11982 0.01108 125 7D-1 0.00905 -0.07229 0.00671 -0.11081 -0.09253 126 7D+2 -0.00150 0.00420 0.00450 0.00966 -0.02396 127 7D-2 0.00813 -0.01960 0.01062 -0.07841 -0.03110 128 8D 0 -0.00093 0.02134 -0.01610 0.01280 -0.01312 129 8D+1 -0.00258 0.00647 -0.01995 0.03903 0.00345 130 8D-1 0.00178 -0.02386 0.00223 -0.03671 -0.03069 131 8D+2 -0.00051 0.00173 0.00176 0.00315 -0.00829 132 8D-2 0.00212 -0.00643 0.00330 -0.02529 -0.01048 133 7 Cu 1S -0.00224 0.00245 0.00243 0.00156 -0.00107 134 2S -0.03067 -0.03005 -0.02491 0.04241 -0.00577 135 3S 0.00325 0.00579 0.01043 -0.11662 -0.03575 136 4PX 0.00321 -0.00029 0.00807 -0.02008 0.00187 137 4PY 0.00325 0.00976 0.00185 -0.02284 -0.01333 138 4PZ -0.00442 -0.00381 -0.00438 0.01339 0.01853 139 5PX -0.00940 0.01090 0.00067 -0.00068 0.00051 140 5PY -0.01002 0.00108 0.01051 -0.00078 -0.00566 141 5PZ 0.01749 -0.01499 -0.00731 -0.03303 -0.00330 142 6PX 0.00410 0.00821 -0.00029 -0.01190 0.02398 143 6PY 0.00215 -0.00125 0.00607 -0.01887 0.00157 144 6PZ 0.00008 -0.01053 -0.00198 0.00421 -0.11483 145 7D 0 -0.00790 -0.06592 -0.06149 0.07130 0.03972 146 7D+1 0.00921 -0.00361 0.05024 -0.11106 0.02125 147 7D-1 0.01205 0.07193 0.00754 -0.13177 0.09678 148 7D+2 0.00156 -0.00376 0.01016 -0.00756 0.04076 149 7D-2 -0.00677 -0.00852 -0.00949 0.06601 -0.00981 150 8D 0 -0.00148 -0.02168 -0.02033 0.02196 0.01319 151 8D+1 0.00194 -0.00137 0.01673 -0.03681 0.00691 152 8D-1 0.00259 0.02399 0.00253 -0.04380 0.03252 153 8D+2 0.00047 -0.00146 0.00366 -0.00266 0.01403 154 8D-2 -0.00167 -0.00249 -0.00290 0.02140 -0.00296 155 8 Cu 1S -0.00217 0.00267 -0.00255 0.00113 -0.00151 156 2S -0.02934 -0.02991 0.02472 0.03874 -0.00798 157 3S 0.00345 0.00588 -0.00969 -0.11748 -0.04024 158 4PX 0.00321 0.00005 -0.00811 -0.01943 0.00141 159 4PY -0.00328 -0.00982 0.00188 0.02210 0.01366 160 4PZ -0.00451 -0.00412 0.00435 0.01415 0.01827 161 5PX -0.00940 0.01103 -0.00056 -0.00156 -0.00043 162 5PY 0.00995 -0.00092 0.01048 0.00205 0.00616 163 5PZ 0.01752 -0.01446 0.00747 -0.03228 -0.00377 164 6PX 0.00389 0.00823 0.00025 -0.01152 0.02601 165 6PY -0.00180 0.00104 0.00595 0.01592 -0.00061 166 6PZ 0.00028 -0.01073 0.00252 -0.00143 -0.11339 167 7D 0 -0.00764 -0.06460 0.06012 0.07111 0.03676 168 7D+1 0.00873 -0.00202 -0.04957 -0.10896 0.02087 169 7D-1 -0.01132 -0.07048 0.00788 0.12748 -0.09760 170 7D+2 0.00143 -0.00466 -0.01064 -0.00522 0.03718 171 7D-2 0.00642 0.00877 -0.00965 -0.06455 0.01165 172 8D 0 -0.00154 -0.02128 0.01988 0.02204 0.01216 173 8D+1 0.00192 -0.00090 -0.01647 -0.03600 0.00679 174 8D-1 -0.00255 -0.02348 0.00260 0.04229 -0.03282 175 8D+2 0.00043 -0.00176 -0.00382 -0.00183 0.01282 176 8D-2 0.00167 0.00256 -0.00294 -0.02078 0.00359 177 9 Cu 1S -0.00201 -0.00276 -0.00259 0.00170 0.00097 178 2S -0.03299 0.02876 0.02453 0.05294 0.01206 179 3S 0.00188 -0.01358 -0.01354 -0.10037 0.03288 180 4PX -0.00311 0.00382 0.00828 0.01722 -0.00175 181 4PY -0.00349 0.01117 0.00173 0.02085 -0.01205 182 4PZ -0.00461 0.00683 0.00302 0.01043 -0.01667 183 5PX 0.00869 0.00901 0.00177 0.00387 -0.00405 184 5PY 0.00957 -0.00006 0.01062 -0.00028 -0.00706 185 5PZ 0.01773 0.00592 0.00852 -0.03838 -0.00714 186 6PX -0.00930 0.01155 -0.00016 0.03782 0.04002 187 6PY 0.00089 -0.00149 0.00579 0.00926 0.00559 188 6PZ 0.00556 0.00869 0.00050 0.00962 0.10640 189 7D 0 -0.00582 0.06538 0.04948 0.04518 -0.03787 190 7D+1 -0.01127 0.01933 0.06062 0.11978 0.01175 191 7D-1 -0.00901 0.07223 0.00738 0.11103 0.09415 192 7D+2 -0.00149 0.00458 -0.00441 0.01066 -0.02647 193 7D-2 -0.00804 0.01993 0.01104 0.07815 0.02952 194 8D 0 -0.00094 0.02107 0.01617 0.01322 -0.01201 195 8D+1 -0.00255 0.00638 0.02012 0.03897 0.00365 196 8D-1 -0.00176 0.02384 0.00245 0.03675 0.03123 197 8D+2 -0.00051 0.00183 -0.00173 0.00353 -0.00910 198 8D-2 -0.00207 0.00653 0.00344 0.02524 0.00991 199 10 Cu 1S 0.00067 -0.00002 0.00009 0.00245 0.00097 200 2S 0.01239 -0.00213 0.03798 -0.04636 -0.01233 201 3S -0.00862 0.00190 -0.00450 0.05394 0.00664 202 4PX -0.00046 -0.01082 -0.00033 0.00154 0.00294 203 4PY -0.00011 0.00022 -0.00115 -0.00145 -0.00215 204 4PZ 0.00055 -0.00165 -0.00008 -0.00910 0.00041 205 5PX 0.00091 0.02286 0.00024 -0.00081 0.01266 206 5PY 0.00155 -0.00197 0.00714 0.00054 0.00214 207 5PZ -0.00623 0.00514 -0.00556 0.02126 -0.00245 208 6PX -0.00073 -0.00419 0.00104 -0.00794 -0.05317 209 6PY 0.00107 0.00024 0.00338 -0.01146 -0.00521 210 6PZ 0.00778 -0.00201 0.00081 -0.03561 0.00891 211 7D 0 0.00535 -0.00251 -0.00709 -0.04014 -0.00526 212 7D+1 -0.00067 -0.00669 0.00007 0.00030 -0.01246 213 7D-1 0.00098 0.00218 -0.00936 -0.05344 0.00857 214 7D+2 -0.00060 0.00319 -0.00201 0.04531 0.00668 215 7D-2 0.00128 0.01978 0.00001 -0.00955 0.06648 216 8D 0 0.00236 -0.00084 -0.00308 -0.01416 -0.00166 217 8D+1 -0.00006 -0.00263 -0.00001 -0.00029 -0.00476 218 8D-1 0.00113 0.00063 -0.00308 -0.01947 0.00327 219 8D+2 -0.00041 0.00114 0.00011 0.01634 0.00250 220 8D-2 0.00049 0.00694 0.00009 -0.00344 0.02247 221 11 N 1S -0.02594 0.00266 0.00002 0.05136 -0.00238 222 2S 0.06217 -0.00618 -0.00003 -0.11388 0.00263 223 3S 0.06874 -0.01132 0.00018 -0.18319 0.00586 224 4PX 0.00008 0.04223 0.00005 0.00180 -0.07417 225 4PY 0.00007 -0.00011 0.02119 0.00025 -0.00001 226 4PZ 0.11154 -0.01332 0.00026 -0.19513 0.01265 227 5PX -0.00211 -0.00105 -0.00006 0.00414 0.03178 228 5PY 0.00008 -0.00011 0.00942 -0.00010 0.00012 229 5PZ 0.04183 -0.00870 0.00011 -0.08155 0.00541 230 12 C 1S 0.00367 -0.00196 0.00001 -0.01061 0.00697 231 2S -0.01014 -0.00079 -0.00004 0.01859 -0.01766 232 3S -0.00877 0.00479 0.00000 0.01666 -0.04050 233 4PX 0.02036 -0.00674 0.00020 -0.03792 0.07242 234 4PY -0.00006 -0.00014 -0.00663 0.00047 0.00081 235 4PZ -0.00342 0.04776 0.00013 -0.01885 -0.00230 236 5PX -0.00045 -0.00649 0.00005 -0.04513 0.02693 237 5PY -0.00009 -0.00004 -0.00566 0.00018 0.00034 238 5PZ 0.01660 -0.00592 0.00001 0.04037 -0.03673 239 13 C 1S 0.00406 0.00094 0.00001 -0.01190 -0.00206 240 2S -0.01123 0.00332 0.00003 0.02148 0.01030 241 3S -0.01418 -0.00367 0.00007 0.02590 0.03170 242 4PX -0.02004 -0.00213 -0.00014 0.03505 0.07908 243 4PY -0.00014 -0.00012 -0.00613 0.00063 -0.00022 244 4PZ -0.00454 -0.04502 -0.00017 -0.01813 -0.02315 245 5PX -0.00017 -0.00355 -0.00012 0.04586 0.02917 246 5PY -0.00009 -0.00005 -0.00516 0.00039 -0.00012 247 5PZ 0.01452 0.00884 -0.00002 0.04931 0.03681 248 14 C 1S -0.00302 0.00689 0.00001 -0.00766 -0.00199 249 2S 0.00793 -0.01103 0.00000 -0.00012 -0.00124 250 3S 0.02908 -0.01600 0.00002 0.00690 -0.02587 251 4PX 0.00051 -0.00062 0.00007 -0.00514 0.08600 252 4PY -0.00002 0.00000 -0.01366 0.00005 0.00071 253 4PZ 0.01611 -0.03813 -0.00008 -0.00666 -0.00542 254 5PX 0.01039 0.00262 0.00005 0.02311 -0.01538 255 5PY 0.00002 0.00000 -0.00475 0.00014 0.00013 256 5PZ 0.01299 -0.00785 0.00003 -0.00506 -0.00058 257 15 H 1S -0.00861 0.01119 0.00005 0.00900 0.02268 258 2S -0.02139 0.01318 -0.00004 0.03784 0.02195 259 16 C 1S -0.00315 -0.00581 -0.00002 -0.00745 0.00229 260 2S 0.00833 0.00793 0.00005 -0.00061 0.00256 261 3S 0.02931 0.01179 0.00006 0.00742 0.03210 262 4PX -0.00047 -0.00085 0.00000 0.00746 0.07811 263 4PY -0.00004 0.00004 -0.01347 0.00014 -0.00024 264 4PZ 0.01673 0.03301 0.00020 -0.00729 0.02581 265 5PX -0.00987 0.00149 0.00005 -0.02676 -0.01511 266 5PY -0.00004 0.00003 -0.00488 0.00004 -0.00018 267 5PZ 0.01345 0.00553 0.00000 -0.00239 0.00347 268 17 H 1S -0.00891 -0.00791 -0.00003 0.01033 -0.03624 269 2S -0.02026 -0.00668 -0.00015 0.03447 -0.03186 270 18 C 1S -0.00100 0.00033 0.00002 -0.00538 0.00221 271 2S 0.00120 -0.00090 -0.00001 -0.00591 -0.00414 272 3S 0.02069 -0.00032 0.00004 0.02259 -0.00450 273 4PX 0.00021 0.01883 0.00010 -0.00150 -0.05675 274 4PY 0.00011 0.00012 -0.01019 -0.00040 -0.00013 275 4PZ 0.00389 -0.00034 -0.00003 0.00442 -0.01050 276 5PX 0.00003 0.00126 0.00004 -0.00241 0.00133 277 5PY 0.00008 0.00004 -0.00029 -0.00030 -0.00001 278 5PZ -0.00607 0.00087 0.00000 0.01639 -0.00085 279 19 H 1S -0.00373 0.00504 0.00001 0.00737 0.03762 280 2S -0.01382 0.00409 -0.00004 0.00605 0.04182 281 20 H 1S -0.00372 -0.00362 -0.00004 0.00608 -0.03925 282 2S -0.01349 -0.00150 -0.00005 0.00373 -0.04381 283 21 H 1S 0.00095 -0.00035 0.00001 -0.00338 0.00503 284 2S -0.00298 0.00010 0.00000 0.00678 0.00619 11 12 13 14 15 11 6PY 0.06866 12 6PZ 0.00020 0.04667 13 7D 0 -0.00061 -0.04461 1.47339 14 7D+1 0.00054 -0.00623 -0.00337 1.49040 15 7D-1 0.06974 0.00099 0.00031 -0.00013 1.46156 16 7D+2 -0.00033 0.01948 -0.00010 -0.00058 -0.00008 17 7D-2 0.00763 -0.00057 -0.00013 0.00018 -0.00032 18 8D 0 -0.00021 -0.01449 0.48949 -0.00086 -0.00006 19 8D+1 0.00020 -0.00255 -0.00103 0.48647 0.00009 20 8D-1 0.02415 0.00037 0.00002 0.00011 0.47917 21 8D+2 -0.00009 0.00660 -0.00115 -0.00017 0.00003 22 8D-2 0.00237 -0.00020 -0.00003 -0.00006 -0.00011 23 2 Cu 1S 0.00002 0.00020 0.00223 -0.00026 0.00003 24 2S -0.00011 -0.08729 0.04027 -0.00610 0.00035 25 3S -0.00009 -0.06697 0.05684 0.01512 -0.00055 26 4PX 0.00008 0.00053 0.00093 0.00522 0.00000 27 4PY 0.00066 0.00001 -0.00008 0.00002 0.00551 28 4PZ -0.00015 0.00451 -0.00495 0.00111 -0.00002 29 5PX 0.00001 0.00023 0.00255 -0.01470 0.00000 30 5PY 0.00189 -0.00005 0.00011 -0.00004 -0.01562 31 5PZ -0.00010 0.00065 0.02079 -0.00639 0.00006 32 6PX 0.00029 0.00565 -0.00570 -0.03432 -0.00043 33 6PY -0.02508 -0.00017 -0.00005 0.00020 -0.04838 34 6PZ -0.00032 -0.01320 0.01104 -0.00170 0.00028 35 7D 0 0.00020 -0.00324 -0.00105 -0.00331 0.00006 36 7D+1 0.00115 0.00047 -0.00305 -0.02082 0.00006 37 7D-1 0.08155 0.00045 0.00021 0.00002 -0.02045 38 7D+2 -0.00061 0.00052 -0.00005 -0.00011 -0.00002 39 7D-2 0.03035 0.00054 -0.00026 0.00003 0.00261 40 8D 0 0.00006 -0.00271 0.00094 -0.00088 0.00003 41 8D+1 0.00039 -0.00070 -0.00111 -0.00673 0.00003 42 8D-1 0.02659 0.00017 0.00007 0.00002 -0.00636 43 8D+2 -0.00020 0.00013 0.00010 -0.00025 -0.00001 44 8D-2 0.01010 0.00018 -0.00008 0.00001 0.00108 45 3 Cu 1S -0.00007 0.00178 -0.00119 -0.00196 -0.00003 46 2S -0.00062 0.02652 -0.03655 -0.04679 -0.00028 47 3S -0.00313 0.02814 -0.05480 -0.04542 -0.00033 48 4PX 0.00008 0.00115 0.00091 0.00097 0.00003 49 4PY 0.00496 0.00019 -0.00023 0.00003 0.00771 50 4PZ -0.00009 0.00162 0.00021 0.00254 -0.00003 51 5PX 0.00065 0.00198 0.00392 -0.00243 -0.00018 52 5PY 0.01128 -0.00016 0.00058 -0.00014 -0.01270 53 5PZ 0.00020 -0.02762 0.02298 -0.00226 -0.00004 54 6PX 0.00011 0.00186 -0.00797 -0.05869 -0.00039 55 6PY -0.05019 -0.00044 0.00015 -0.00180 -0.11032 56 6PZ 0.00000 -0.01236 0.02342 0.10888 0.00129 57 7D 0 -0.00065 -0.00027 -0.01744 -0.01055 -0.00005 58 7D+1 -0.00049 0.00957 -0.00943 -0.00422 0.00009 59 7D-1 -0.01009 -0.00034 -0.00002 -0.00006 0.00356 60 7D+2 -0.00095 -0.00228 -0.00615 -0.00808 0.00002 61 7D-2 0.05960 -0.00021 0.00019 -0.00006 -0.00962 62 8D 0 -0.00023 -0.00083 -0.00626 -0.00504 -0.00001 63 8D+1 -0.00016 0.00404 -0.00525 -0.00320 0.00002 64 8D-1 -0.00378 -0.00012 0.00000 0.00000 0.00148 65 8D+2 -0.00032 -0.00153 -0.00213 -0.00322 -0.00002 66 8D-2 0.01993 -0.00007 0.00006 -0.00005 -0.00263 67 4 Cu 1S -0.00005 0.00126 -0.00113 0.00173 0.00002 68 2S 0.00063 0.00465 -0.02455 0.04466 0.00001 69 3S 0.00134 0.01902 -0.04440 0.03120 -0.00048 70 4PX -0.00003 0.00102 -0.00136 0.00138 0.00002 71 4PY 0.00423 -0.00007 0.00009 -0.00001 0.00779 72 4PZ 0.00027 0.00613 -0.00382 0.00056 -0.00001 73 5PX 0.00035 -0.00809 0.00141 -0.00491 -0.00028 74 5PY 0.00548 0.00012 -0.00026 -0.00025 -0.01038 75 5PZ -0.00019 -0.03980 0.04283 -0.00541 0.00029 76 6PX -0.00018 0.01539 0.00634 -0.06974 0.00019 77 6PY -0.04400 -0.00005 0.00096 0.00054 -0.09836 78 6PZ -0.00045 0.01791 0.01558 -0.12204 -0.00243 79 7D 0 0.00059 -0.00448 -0.01937 0.01191 -0.00018 80 7D+1 -0.00116 -0.01800 0.00901 0.00392 -0.00001 81 7D-1 0.00021 0.00045 -0.00030 0.00003 0.00305 82 7D+2 0.00068 -0.01390 -0.00376 0.01030 -0.00005 83 7D-2 -0.06362 -0.00050 -0.00011 0.00004 0.01015 84 8D 0 0.00020 -0.00173 -0.00772 0.00527 -0.00011 85 8D+1 -0.00041 -0.00648 0.00489 0.00048 0.00001 86 8D-1 -0.00092 0.00013 -0.00009 -0.00001 0.00124 87 8D+2 0.00025 -0.00523 -0.00146 0.00384 -0.00001 88 8D-2 -0.02171 -0.00019 -0.00004 0.00006 0.00275 89 5 Cu 1S 0.00498 0.00162 -0.00122 -0.00013 0.00184 90 2S 0.03344 0.01570 -0.03204 0.00046 0.04597 91 3S 0.10683 0.02510 -0.04050 -0.01468 0.02240 92 4PX -0.00088 -0.00172 0.00089 0.00785 0.00000 93 4PY -0.00404 -0.00028 -0.00127 0.00054 0.00112 94 4PZ -0.00607 0.00293 -0.00183 0.00144 -0.00161 95 5PX -0.00254 0.00045 -0.00137 -0.01643 0.00094 96 5PY 0.02820 -0.00419 0.00148 -0.00433 -0.00419 97 5PZ -0.00993 -0.03344 0.03247 -0.00115 0.00820 98 6PX -0.00063 0.00699 0.00824 -0.10452 -0.00116 99 6PY -0.03781 0.00575 -0.01027 -0.00133 -0.07204 100 6PZ -0.08445 -0.00111 -0.01505 0.01180 -0.13638 101 7D 0 0.00651 -0.00424 -0.01829 -0.00093 0.01156 102 7D+1 0.00376 -0.00125 0.00168 0.00167 0.00174 103 7D-1 0.00528 -0.01436 0.00912 0.00219 0.00000 104 7D+2 -0.01976 0.00837 0.00493 -0.00054 -0.00864 105 7D-2 -0.00486 0.00094 0.00320 0.01028 0.00006 106 8D 0 0.00235 -0.00196 -0.00710 -0.00073 0.00475 107 8D+1 0.00103 -0.00040 0.00023 0.00154 0.00063 108 8D-1 0.00175 -0.00542 0.00505 0.00080 -0.00114 109 8D+2 -0.00716 0.00343 0.00172 0.00001 -0.00348 110 8D-2 -0.00182 0.00017 0.00124 0.00278 -0.00004 111 6 Cu 1S -0.00263 -0.00195 -0.00263 0.00025 -0.00044 112 2S -0.00851 0.00778 0.02920 0.03245 -0.03250 113 3S -0.04459 -0.04633 0.03951 0.10511 -0.11000 114 4PX 0.01356 0.00430 0.01309 0.00605 -0.01406 115 4PY -0.00140 -0.00234 -0.01373 -0.01281 0.00372 116 4PZ 0.01834 0.00174 0.00578 0.01492 -0.01591 117 5PX 0.00803 0.00821 -0.02712 -0.04812 0.04991 118 5PY -0.00742 -0.00885 0.03247 0.04349 -0.04475 119 5PZ 0.00379 0.02477 0.00994 -0.04723 0.06591 120 6PX -0.00961 -0.00071 0.01544 0.05218 -0.03181 121 6PY 0.03858 -0.00718 0.00904 -0.02266 0.06177 122 6PZ -0.09690 -0.01190 -0.01817 0.14971 -0.14181 123 7D 0 0.06041 0.07024 0.04736 -0.00137 -0.00070 124 7D+1 -0.08695 0.01594 -0.00264 0.00133 0.02890 125 7D-1 0.01622 -0.00435 0.00500 0.03054 0.00408 126 7D+2 -0.05736 -0.00172 -0.00092 0.02765 0.03047 127 7D-2 0.02528 0.00395 0.03510 0.00544 -0.00063 128 8D 0 0.01974 0.02361 0.00835 -0.00166 0.00051 129 8D+1 -0.02927 0.00518 -0.00118 0.00004 0.00605 130 8D-1 0.00544 -0.00130 0.00172 0.00751 0.00079 131 8D+2 -0.01929 -0.00061 -0.00007 0.00691 0.00739 132 8D-2 0.00852 0.00149 0.00792 0.00020 0.00100 133 7 Cu 1S -0.00260 -0.00173 -0.00270 -0.00034 -0.00080 134 2S -0.00641 0.01692 0.02271 -0.02883 -0.03791 135 3S -0.05082 -0.04046 0.06939 -0.09212 -0.12092 136 4PX -0.01080 -0.00342 -0.01512 0.00199 0.01253 137 4PY -0.00129 -0.00190 -0.01518 0.01300 0.00393 138 4PZ 0.02004 0.00206 0.00844 -0.01899 -0.01941 139 5PX -0.00808 -0.00915 0.04489 -0.03224 -0.04339 140 5PY -0.00796 -0.00652 0.04194 -0.04311 -0.04538 141 5PZ 0.00342 0.02019 -0.00055 0.06489 0.08194 142 6PX -0.00404 -0.01526 -0.00644 0.03831 0.00981 143 6PY 0.03313 -0.00778 0.00016 0.02105 0.05421 144 6PZ -0.09399 0.00848 0.00927 -0.15320 -0.13520 145 7D 0 0.04221 0.06937 0.04343 0.00913 0.00938 146 7D+1 0.10190 -0.00763 0.01486 0.00558 -0.03192 147 7D-1 0.02362 -0.01098 0.01303 -0.03556 0.00304 148 7D+2 -0.04946 -0.00273 0.00109 -0.03027 0.02749 149 7D-2 -0.02133 -0.00130 -0.03739 -0.00124 0.00201 150 8D 0 0.01364 0.02327 0.00742 0.00311 0.00231 151 8D+1 0.03422 -0.00221 0.00356 0.00014 -0.00651 152 8D-1 0.00791 -0.00351 0.00300 -0.00858 0.00084 153 8D+2 -0.01661 -0.00101 -0.00004 -0.00724 0.00678 154 8D-2 -0.00721 -0.00062 -0.00830 -0.00047 -0.00048 155 8 Cu 1S 0.00288 -0.00180 -0.00259 -0.00039 0.00091 156 2S 0.00693 0.01850 0.01957 -0.02751 0.03665 157 3S 0.05454 -0.03900 0.06489 -0.09201 0.11688 158 4PX 0.01123 -0.00337 -0.01463 0.00216 -0.01204 159 4PY -0.00128 0.00184 0.01474 -0.01253 0.00386 160 4PZ -0.02008 0.00203 0.00832 -0.01846 0.01889 161 5PX 0.00893 -0.00882 0.04358 -0.03361 0.04216 162 5PY -0.00846 0.00631 -0.03997 0.04200 -0.04546 163 5PZ -0.00305 0.01949 0.00017 0.06403 -0.08144 164 6PX 0.00407 -0.01536 -0.00612 0.04121 -0.01014 165 6PY 0.03430 0.00840 -0.00103 -0.01882 0.05596 166 6PZ 0.09239 0.00884 0.00721 -0.15117 0.13439 167 7D 0 -0.04253 0.06838 0.04284 0.00853 -0.00880 168 7D+1 -0.10041 -0.00750 0.01445 0.00523 0.03162 169 7D-1 0.01977 0.01012 -0.01291 0.03509 0.00320 170 7D+2 0.04783 -0.00221 0.00120 -0.02942 -0.02680 171 7D-2 -0.02270 0.00180 0.03669 0.00087 0.00195 172 8D 0 -0.01373 0.02297 0.00741 0.00276 -0.00192 173 8D+1 -0.03374 -0.00214 0.00348 0.00020 0.00624 174 8D-1 0.00664 0.00317 -0.00301 0.00832 0.00113 175 8D+2 0.01606 -0.00083 0.00009 -0.00710 -0.00667 176 8D-2 -0.00774 0.00077 0.00814 0.00049 -0.00067 177 9 Cu 1S 0.00260 -0.00188 -0.00255 0.00023 0.00050 178 2S 0.00755 0.00777 0.02955 0.03225 0.03289 179 3S 0.04511 -0.04639 0.04397 0.10763 0.11140 180 4PX -0.01365 0.00430 0.01287 0.00604 0.01409 181 4PY -0.00186 0.00230 0.01374 0.01288 0.00383 182 4PZ -0.01906 0.00181 0.00559 0.01496 0.01615 183 5PX -0.00781 0.00798 -0.02731 -0.04881 -0.05087 184 5PY -0.00739 0.00879 -0.03275 -0.04413 -0.04521 185 5PZ -0.00389 0.02452 0.01034 -0.04707 -0.06686 186 6PX 0.00918 -0.00065 0.01560 0.05367 0.03235 187 6PY 0.03734 0.00785 -0.01047 0.02004 0.06135 188 6PZ 0.09820 -0.01059 -0.01934 0.14987 0.14337 189 7D 0 -0.06158 0.07052 0.04692 -0.00147 0.00051 190 7D+1 0.08477 0.01721 -0.00269 0.00137 -0.02892 191 7D-1 0.01834 0.00427 -0.00544 -0.03051 0.00383 192 7D+2 0.05909 -0.00105 -0.00032 0.02779 -0.03030 193 7D-2 0.02385 -0.00349 -0.03539 -0.00532 -0.00080 194 8D 0 -0.02010 0.02369 0.00824 -0.00175 -0.00060 195 8D+1 0.02854 0.00564 -0.00118 -0.00001 -0.00599 196 8D-1 0.00615 0.00128 -0.00186 -0.00751 0.00075 197 8D+2 0.01985 -0.00038 0.00014 0.00696 -0.00735 198 8D-2 0.00807 -0.00135 -0.00802 -0.00019 0.00101 199 10 Cu 1S -0.00492 0.00155 -0.00120 -0.00016 -0.00185 200 2S -0.03322 0.01461 -0.03091 0.00073 -0.04618 201 3S -0.10687 0.02397 -0.04016 -0.01432 -0.02115 202 4PX 0.00061 -0.00133 0.00056 0.00789 0.00005 203 4PY -0.00396 0.00019 0.00126 -0.00045 0.00116 204 4PZ 0.00606 0.00302 -0.00202 0.00142 0.00152 205 5PX 0.00273 -0.00013 -0.00036 -0.01689 -0.00176 206 5PY 0.02794 0.00450 -0.00149 0.00398 -0.00430 207 5PZ 0.00975 -0.03381 0.03345 -0.00127 -0.00799 208 6PX 0.00164 0.00704 0.00865 -0.10274 0.00094 209 6PY -0.03850 -0.00650 0.01180 0.00164 -0.07358 210 6PZ 0.08541 -0.00014 -0.01590 0.01260 0.13686 211 7D 0 -0.00499 -0.00464 -0.01815 -0.00075 -0.01162 212 7D+1 -0.00197 -0.00223 0.00210 0.00166 -0.00161 213 7D-1 0.00573 0.01472 -0.00904 -0.00197 0.00012 214 7D+2 0.02008 0.00896 0.00483 -0.00036 0.00873 215 7D-2 -0.00083 -0.00150 -0.00301 -0.01023 0.00009 216 8D 0 -0.00184 -0.00210 -0.00710 -0.00057 -0.00480 217 8D+1 -0.00043 -0.00070 0.00038 0.00162 -0.00055 218 8D-1 0.00195 0.00553 -0.00501 -0.00070 -0.00111 219 8D+2 0.00724 0.00363 0.00168 0.00008 0.00352 220 8D-2 -0.00049 -0.00035 -0.00119 -0.00274 -0.00010 221 11 N 1S -0.00049 -0.00240 0.00099 -0.00057 0.00003 222 2S 0.00112 0.00514 -0.00994 0.00123 -0.00009 223 3S 0.00142 -0.00133 -0.04729 0.00347 -0.00017 224 4PX -0.00022 0.00502 -0.00058 0.00862 0.00011 225 4PY 0.03377 0.00025 -0.00017 0.00012 -0.05440 226 4PZ 0.00175 -0.06108 0.00688 0.00225 -0.00014 227 5PX 0.00010 -0.00454 0.00282 -0.01738 0.00054 228 5PY 0.01244 0.00013 -0.00021 0.00012 -0.03868 229 5PZ 0.00077 -0.01577 -0.10412 0.00242 0.00031 230 12 C 1S 0.00003 -0.01206 -0.00273 -0.01503 -0.00002 231 2S -0.00014 0.01631 0.00691 0.04005 0.00005 232 3S -0.00035 0.02308 0.01873 0.12058 0.00020 233 4PX 0.00029 -0.02164 -0.00212 -0.03486 -0.00041 234 4PY 0.02423 0.00009 0.00034 -0.00036 0.11170 235 4PZ 0.00004 0.01286 -0.00670 0.04018 0.00004 236 5PX 0.00030 0.00292 0.00239 0.02946 -0.00001 237 5PY 0.00405 0.00000 0.00026 -0.00010 0.06003 238 5PZ -0.00039 -0.01058 -0.00685 -0.07501 -0.00094 239 13 C 1S 0.00003 -0.01131 -0.00393 0.01497 0.00004 240 2S -0.00016 0.01452 0.01026 -0.04016 -0.00008 241 3S -0.00032 0.01421 0.02564 -0.11525 0.00012 242 4PX 0.00001 0.01809 0.00044 -0.03665 -0.00021 243 4PY 0.04144 0.00012 0.00030 -0.00036 0.11194 244 4PZ -0.00010 0.00507 -0.00344 -0.04007 -0.00007 245 5PX -0.00006 -0.00729 -0.00231 0.02666 0.00033 246 5PY 0.01015 -0.00002 0.00023 -0.00012 0.06054 247 5PZ 0.00000 -0.01943 0.00912 0.06873 0.00009 248 14 C 1S -0.00012 -0.00142 0.00338 0.00589 0.00002 249 2S 0.00019 0.00047 -0.00734 -0.01119 0.00001 250 3S 0.00006 -0.01833 -0.04310 -0.08285 -0.00073 251 4PX 0.00016 -0.03095 -0.00685 0.00214 -0.00002 252 4PY 0.01978 0.00006 0.00004 0.00000 0.00932 253 4PZ 0.00011 -0.00703 -0.01100 -0.02479 -0.00007 254 5PX -0.00023 0.00047 0.00175 -0.04148 -0.00019 255 5PY 0.00494 0.00004 0.00005 -0.00009 0.01319 256 5PZ 0.00008 -0.00819 -0.01921 -0.05738 -0.00049 257 15 H 1S -0.00005 0.00316 0.01312 0.00813 0.00002 258 2S -0.00019 -0.00034 0.03434 -0.00869 0.00021 259 16 C 1S -0.00012 -0.00230 0.00384 -0.00602 -0.00001 260 2S 0.00028 0.00180 -0.00889 0.01233 0.00003 261 3S 0.00043 -0.01973 -0.04066 0.07658 -0.00009 262 4PX 0.00071 0.02434 0.00671 0.00197 0.00000 263 4PY 0.03607 0.00005 0.00014 -0.00003 0.00865 264 4PZ 0.00013 -0.00092 -0.01309 0.02544 0.00002 265 5PX 0.00005 0.00406 -0.00617 -0.04209 -0.00031 266 5PY 0.01125 -0.00003 0.00008 -0.00010 0.01226 267 5PZ 0.00021 -0.00954 -0.01265 0.05530 0.00000 268 17 H 1S -0.00024 0.00278 0.01406 -0.00848 -0.00001 269 2S -0.00030 0.00168 0.03088 0.00655 0.00017 270 18 C 1S -0.00016 -0.01277 0.00010 -0.00008 0.00002 271 2S 0.00029 0.01771 -0.00185 0.00028 -0.00003 272 3S 0.00001 0.01189 0.00958 0.00095 -0.00012 273 4PX -0.00052 0.00474 -0.00058 0.00179 0.00019 274 4PY 0.02720 0.00017 -0.00035 0.00022 -0.08872 275 4PZ 0.00049 0.02829 -0.00033 0.00015 0.00003 276 5PX -0.00007 0.00186 -0.00430 -0.03190 -0.00002 277 5PY 0.00565 0.00010 -0.00029 0.00007 -0.06579 278 5PZ -0.00014 0.00623 0.01517 0.00119 0.00015 279 19 H 1S 0.00012 -0.00999 0.00212 0.00518 0.00003 280 2S 0.00015 -0.00818 0.01091 0.02390 0.00009 281 20 H 1S -0.00031 -0.00787 0.00205 -0.00544 0.00001 282 2S -0.00032 -0.00439 0.01024 -0.02534 -0.00008 283 21 H 1S -0.00013 -0.00751 -0.00140 -0.00003 0.00002 284 2S -0.00019 -0.00796 0.00197 0.00016 0.00009 16 17 18 19 20 16 7D+2 1.52000 17 7D-2 0.00004 1.50755 18 8D 0 -0.00479 -0.00003 0.16331 19 8D+1 -0.00054 -0.00006 -0.00026 0.15971 20 8D-1 0.00003 -0.00008 -0.00005 0.00008 0.15716 21 8D+2 0.49146 0.00000 -0.00188 -0.00019 0.00003 22 8D-2 0.00001 0.48519 -0.00001 -0.00006 -0.00003 23 2 Cu 1S -0.00033 -0.00002 0.00068 -0.00013 0.00000 24 2S -0.00230 -0.00032 0.01103 -0.00167 0.00003 25 3S -0.00761 -0.00079 0.01667 0.00489 -0.00024 26 4PX 0.00003 0.00000 0.00032 0.00190 0.00000 27 4PY 0.00001 0.00001 -0.00003 0.00001 0.00206 28 4PZ 0.00030 0.00000 -0.00144 0.00034 0.00001 29 5PX 0.00236 0.00005 0.00104 -0.00469 0.00000 30 5PY -0.00003 0.00375 0.00003 -0.00002 -0.00525 31 5PZ -0.00096 0.00036 0.00748 -0.00205 -0.00002 32 6PX 0.00692 -0.00015 -0.00220 -0.01120 -0.00014 33 6PY 0.00029 -0.00381 -0.00002 0.00006 -0.01572 34 6PZ -0.00190 -0.00002 0.00364 -0.00047 0.00006 35 7D 0 -0.00015 -0.00001 0.00013 -0.00078 0.00003 36 7D+1 -0.00036 0.00003 -0.00063 -0.00631 0.00003 37 7D-1 0.00000 -0.00101 0.00006 0.00003 -0.00673 38 7D+2 -0.00102 0.00001 0.00005 -0.00010 -0.00001 39 7D-2 0.00002 -0.00085 -0.00008 0.00002 0.00125 40 8D 0 -0.00037 -0.00002 0.00047 -0.00018 0.00002 41 8D+1 -0.00072 0.00000 -0.00029 -0.00204 0.00001 42 8D-1 0.00000 -0.00077 0.00002 0.00001 -0.00210 43 8D+2 -0.00154 0.00002 0.00005 -0.00009 0.00000 44 8D-2 0.00000 -0.00113 -0.00002 0.00001 0.00049 45 3 Cu 1S -0.00043 0.00000 -0.00024 -0.00041 -0.00001 46 2S 0.00884 0.00016 -0.01190 -0.01550 -0.00005 47 3S -0.10272 -0.00153 -0.01895 -0.01702 -0.00015 48 4PX -0.00122 -0.00002 -0.00006 0.00009 0.00001 49 4PY 0.00000 0.00186 -0.00008 0.00001 0.00259 50 4PZ 0.00204 0.00002 -0.00060 0.00027 0.00000 51 5PX 0.01724 0.00025 0.00133 -0.00037 -0.00005 52 5PY -0.00006 0.00610 0.00019 -0.00005 -0.00386 53 5PZ 0.00542 0.00039 0.00733 -0.00036 -0.00003 54 6PX 0.00846 -0.00024 -0.00290 -0.01953 -0.00013 55 6PY 0.00017 -0.00432 0.00006 -0.00062 -0.03696 56 6PZ 0.04415 0.00128 0.00807 0.03658 0.00042 57 7D 0 -0.01090 0.00005 -0.00672 -0.00471 0.00001 58 7D+1 0.00352 -0.00003 -0.00349 -0.00320 0.00003 59 7D-1 0.00004 0.00146 0.00002 0.00001 0.00175 60 7D+2 -0.00213 0.00004 -0.00135 -0.00227 0.00002 61 7D-2 0.00000 -0.00170 0.00008 0.00002 -0.00271 62 8D 0 -0.00359 0.00001 -0.00244 -0.00209 0.00001 63 8D+1 0.00157 -0.00001 -0.00183 -0.00165 0.00001 64 8D-1 0.00002 -0.00121 0.00001 0.00001 0.00067 65 8D+2 -0.00126 0.00002 -0.00039 -0.00096 0.00000 66 8D-2 0.00002 -0.00040 0.00003 0.00000 -0.00071 67 4 Cu 1S -0.00025 0.00001 -0.00017 0.00038 0.00001 68 2S 0.01193 0.00013 -0.00815 0.01491 0.00010 69 3S -0.10542 0.00099 -0.01438 0.01274 -0.00015 70 4PX 0.00154 0.00003 -0.00005 0.00038 0.00003 71 4PY 0.00002 -0.00129 0.00001 0.00001 0.00265 72 4PZ 0.00189 0.00003 -0.00201 0.00060 -0.00001 73 5PX -0.01529 0.00022 0.00071 -0.00111 -0.00010 74 5PY 0.00017 -0.00420 -0.00009 -0.00009 -0.00306 75 5PZ 0.01397 0.00016 0.01402 -0.00201 0.00004 76 6PX 0.00175 -0.00090 0.00239 -0.02312 0.00007 77 6PY 0.00027 -0.00787 0.00033 0.00019 -0.03310 78 6PZ 0.05843 -0.00069 0.00471 -0.04088 -0.00079 79 7D 0 -0.00901 0.00003 -0.00795 0.00503 -0.00007 80 7D+1 -0.00525 0.00001 0.00339 -0.00020 0.00001 81 7D-1 -0.00003 -0.00119 -0.00016 0.00002 0.00152 82 7D+2 -0.00188 0.00004 -0.00044 0.00259 -0.00001 83 7D-2 0.00005 -0.00148 -0.00003 0.00000 0.00301 84 8D 0 -0.00285 0.00003 -0.00310 0.00213 -0.00004 85 8D+1 -0.00160 -0.00002 0.00175 -0.00033 0.00001 86 8D-1 -0.00003 0.00116 -0.00005 0.00000 0.00056 87 8D+2 -0.00089 0.00003 -0.00011 0.00103 0.00000 88 8D-2 0.00006 0.00008 -0.00001 0.00002 0.00079 89 5 Cu 1S 0.00095 0.00002 -0.00023 -0.00002 0.00039 90 2S -0.00652 0.00194 -0.01055 0.00012 0.01607 91 3S 0.12995 0.01189 -0.01442 -0.00517 0.00895 92 4PX 0.00012 -0.00159 0.00018 0.00260 0.00006 93 4PY -0.00147 0.00000 0.00001 0.00023 0.00021 94 4PZ -0.00163 -0.00003 -0.00137 0.00026 0.00009 95 5PX 0.00066 -0.00555 -0.00043 -0.00448 0.00029 96 5PY 0.01832 0.00242 0.00052 -0.00136 -0.00114 97 5PZ -0.02237 0.00176 0.01059 -0.00015 0.00215 98 6PX -0.00867 0.00206 0.00281 -0.03573 -0.00043 99 6PY 0.00334 -0.00218 -0.00318 -0.00044 -0.02404 100 6PZ -0.04767 -0.00831 -0.00472 0.00398 -0.04511 101 7D 0 0.01122 0.00083 -0.00741 -0.00078 0.00520 102 7D+1 0.00111 -0.00107 0.00008 0.00153 0.00065 103 7D-1 0.00444 0.00014 0.00333 0.00085 -0.00151 104 7D+2 -0.00216 -0.00041 0.00088 -0.00003 -0.00266 105 7D-2 0.00035 -0.00155 0.00089 0.00244 -0.00003 106 8D 0 0.00475 0.00022 -0.00285 -0.00040 0.00205 107 8D+1 0.00026 0.00134 -0.00008 0.00077 0.00023 108 8D-1 0.00093 0.00015 0.00175 0.00030 -0.00088 109 8D+2 -0.00068 -0.00019 0.00023 0.00005 -0.00110 110 8D-2 0.00011 -0.00015 0.00035 0.00060 -0.00003 111 6 Cu 1S -0.00049 -0.00276 -0.00171 0.00002 -0.00003 112 2S -0.00014 -0.03723 0.01347 0.01081 -0.01037 113 3S 0.00691 -0.18318 0.01380 0.03621 -0.03632 114 4PX -0.00844 -0.00200 0.00419 0.00032 -0.00413 115 4PY -0.00903 0.00078 -0.00416 -0.00343 0.00008 116 4PZ 0.00151 -0.01443 0.00123 0.00212 -0.00315 117 5PX 0.03258 0.02327 -0.00995 -0.01605 0.01634 118 5PY 0.03635 -0.01981 0.01150 0.01445 -0.01488 119 5PZ -0.01845 0.08485 0.00396 -0.01622 0.02201 120 6PX 0.01197 0.02632 0.00597 0.01742 -0.01057 121 6PY 0.01108 -0.01990 0.00227 -0.00775 0.02058 122 6PZ -0.00401 -0.01558 -0.00584 0.05182 -0.04803 123 7D 0 -0.00207 0.03115 0.01059 -0.00033 -0.00010 124 7D+1 0.01587 0.00613 -0.00196 0.00008 0.00630 125 7D-1 0.01834 -0.00163 0.00308 0.00631 0.00042 126 7D+2 0.01850 0.00171 -0.00031 0.00706 0.00850 127 7D-2 0.00102 -0.00710 0.00590 0.00007 0.00050 128 8D 0 0.00001 0.00489 0.00106 -0.00047 0.00020 129 8D+1 0.00012 0.00003 -0.00076 -0.00010 0.00093 130 8D-1 0.00061 0.00051 0.00109 0.00125 -0.00003 131 8D+2 0.00188 0.00038 -0.00001 0.00160 0.00192 132 8D-2 0.00005 -0.00289 0.00062 -0.00049 0.00056 133 7 Cu 1S -0.00101 0.00266 -0.00173 -0.00011 -0.00022 134 2S -0.00415 0.03436 0.01149 -0.00992 -0.01214 135 3S -0.01806 0.16400 0.02364 -0.03133 -0.04011 136 4PX 0.00914 0.00102 -0.00449 -0.00089 0.00368 137 4PY -0.00782 -0.00045 -0.00437 0.00359 -0.00004 138 4PZ -0.00129 0.01327 0.00141 -0.00348 -0.00398 139 5PX -0.04347 0.00715 0.01585 -0.01063 -0.01424 140 5PY 0.03035 0.01379 0.01477 -0.01432 -0.01513 141 5PZ 0.00461 -0.07828 0.00016 0.02189 0.02728 142 6PX -0.01829 0.02816 -0.00280 0.01260 0.00316 143 6PY 0.02059 0.02471 -0.00089 0.00716 0.01808 144 6PZ -0.00931 -0.00910 0.00328 -0.05289 -0.04594 145 7D 0 0.00174 -0.03253 0.00876 0.00192 0.00202 146 7D+1 -0.01863 -0.00295 0.00529 0.00020 -0.00724 147 7D-1 0.01622 0.00258 0.00491 -0.00706 0.00017 148 7D+2 0.01414 0.00147 0.00027 -0.00755 0.00787 149 7D-2 0.00143 -0.00682 -0.00625 -0.00051 0.00001 150 8D 0 -0.00031 -0.00504 0.00058 0.00064 0.00040 151 8D+1 -0.00003 -0.00104 0.00130 -0.00051 -0.00106 152 8D-1 0.00085 -0.00026 0.00123 -0.00131 0.00002 153 8D+2 0.00126 0.00011 -0.00003 -0.00158 0.00184 154 8D-2 -0.00019 -0.00325 -0.00061 -0.00015 -0.00037 155 8 Cu 1S -0.00102 -0.00269 -0.00171 -0.00004 0.00017 156 2S -0.00396 -0.03379 0.01044 -0.00951 0.01176 157 3S -0.02051 -0.16153 0.02210 -0.03126 0.03874 158 4PX 0.00891 -0.00086 -0.00449 -0.00072 -0.00364 159 4PY 0.00765 -0.00038 0.00442 -0.00360 0.00007 160 4PZ -0.00122 -0.01293 0.00153 -0.00357 0.00404 161 5PX -0.04234 -0.00863 0.01539 -0.01108 0.01378 162 5PY -0.02850 0.01399 -0.01405 0.01395 -0.01512 163 5PZ 0.00431 0.07848 0.00045 0.02157 -0.02694 164 6PX -0.01848 -0.02697 -0.00269 0.01361 -0.00332 165 6PY -0.02095 0.02426 0.00059 -0.00639 0.01870 166 6PZ -0.01068 0.00551 0.00256 -0.05218 0.04570 167 7D 0 0.00155 0.03175 0.00862 0.00166 -0.00176 168 7D+1 -0.01807 0.00255 0.00507 0.00027 0.00700 169 7D-1 -0.01577 0.00249 -0.00475 0.00682 0.00032 170 7D+2 0.01430 -0.00126 0.00033 -0.00735 -0.00763 171 7D-2 -0.00132 -0.00672 0.00606 0.00055 -0.00013 172 8D 0 -0.00032 0.00477 0.00059 0.00051 -0.00025 173 8D+1 0.00007 0.00115 0.00125 -0.00043 0.00092 174 8D-1 -0.00082 -0.00049 -0.00120 0.00119 0.00015 175 8D+2 0.00140 -0.00012 0.00002 -0.00156 -0.00180 176 8D-2 0.00021 -0.00313 0.00057 0.00021 -0.00048 177 9 Cu 1S -0.00052 0.00271 -0.00166 0.00000 0.00004 178 2S -0.00044 0.03706 0.01360 0.01071 0.01042 179 3S 0.00508 0.18572 0.01531 0.03708 0.03677 180 4PX -0.00846 0.00198 0.00409 0.00031 0.00414 181 4PY 0.00902 0.00076 0.00414 0.00348 0.00010 182 4PZ 0.00143 0.01431 0.00115 0.00215 0.00319 183 5PX 0.03336 -0.02356 -0.01002 -0.01629 -0.01665 184 5PY -0.03612 -0.01971 -0.01159 -0.01466 -0.01501 185 5PZ -0.01753 -0.08355 0.00410 -0.01617 -0.02220 186 6PX 0.01243 -0.02566 0.00602 0.01793 0.01074 187 6PY -0.01107 -0.02073 -0.00275 0.00685 0.02045 188 6PZ -0.00441 0.01830 -0.00624 0.05191 0.04860 189 7D 0 -0.00185 -0.03120 0.01041 -0.00044 -0.00001 190 7D+1 0.01597 -0.00606 -0.00200 0.00007 -0.00629 191 7D-1 -0.01831 -0.00159 -0.00323 -0.00631 0.00037 192 7D+2 0.01836 -0.00163 -0.00014 0.00712 -0.00843 193 7D-2 -0.00084 -0.00709 -0.00598 -0.00003 0.00046 194 8D 0 0.00010 -0.00488 0.00101 -0.00052 -0.00025 195 8D+1 0.00007 -0.00016 -0.00077 -0.00012 -0.00090 196 8D-1 -0.00062 0.00051 -0.00114 -0.00125 -0.00003 197 8D+2 0.00182 -0.00032 0.00005 0.00162 -0.00190 198 8D-2 0.00000 -0.00295 -0.00065 0.00049 0.00058 199 10 Cu 1S 0.00096 -0.00004 -0.00022 -0.00004 -0.00039 200 2S -0.00658 -0.00164 -0.01013 0.00014 -0.01600 201 3S 0.13042 -0.01190 -0.01427 -0.00511 -0.00859 202 4PX 0.00017 0.00157 0.00008 0.00261 -0.00001 203 4PY 0.00148 -0.00001 -0.00001 -0.00019 0.00021 204 4PZ -0.00162 0.00006 -0.00140 0.00027 -0.00010 205 5PX 0.00084 0.00571 -0.00009 -0.00463 -0.00059 206 5PY -0.01820 0.00221 -0.00054 0.00125 -0.00117 207 5PZ -0.02227 -0.00106 0.01091 -0.00018 -0.00215 208 6PX -0.00879 -0.00369 0.00294 -0.03511 0.00037 209 6PY -0.00269 -0.00148 0.00371 0.00053 -0.02455 210 6PZ -0.04907 0.00842 -0.00500 0.00429 0.04527 211 7D 0 0.01118 -0.00060 -0.00737 -0.00067 -0.00523 212 7D+1 0.00094 0.00107 0.00030 0.00156 -0.00055 213 7D-1 -0.00450 0.00000 -0.00332 -0.00072 -0.00148 214 7D+2 -0.00218 0.00031 0.00088 0.00000 0.00266 215 7D-2 -0.00050 -0.00151 -0.00080 -0.00238 0.00002 216 8D 0 0.00473 -0.00015 -0.00285 -0.00033 -0.00207 217 8D+1 0.00017 -0.00129 0.00000 0.00082 -0.00018 218 8D-1 -0.00093 0.00012 -0.00174 -0.00025 -0.00087 219 8D+2 -0.00071 0.00013 0.00023 0.00006 0.00110 220 8D-2 -0.00021 -0.00015 -0.00033 -0.00057 -0.00004 221 11 N 1S 0.00026 -0.00003 -0.00253 -0.00020 0.00004 222 2S 0.00224 0.00007 0.00474 0.00041 -0.00009 223 3S -0.01191 0.00013 -0.01221 0.00118 -0.00009 224 4PX 0.00016 0.00001 -0.00005 -0.01438 -0.00002 225 4PY 0.00002 -0.00022 -0.00004 -0.00003 -0.01806 226 4PZ 0.00487 0.00014 -0.00855 0.00119 -0.00013 227 5PX -0.00165 -0.00035 0.00093 -0.00082 0.00018 228 5PY 0.00000 0.00175 -0.00006 0.00004 -0.01280 229 5PZ 0.02109 0.00006 -0.03810 0.00101 0.00008 230 12 C 1S 0.00203 0.00000 -0.00109 -0.00494 -0.00001 231 2S -0.00136 0.00001 0.00319 0.01276 0.00003 232 3S -0.02915 0.00008 0.00657 0.03360 0.00011 233 4PX -0.01655 -0.00001 -0.00738 -0.00445 -0.00009 234 4PY -0.00004 0.00205 0.00009 -0.00011 0.03667 235 4PZ -0.00697 0.00001 0.00300 -0.00080 0.00000 236 5PX -0.00437 -0.00020 0.00091 0.01388 0.00003 237 5PY -0.00014 0.03389 0.00008 -0.00002 0.01962 238 5PZ 0.05374 0.00078 -0.00329 -0.02802 -0.00034 239 13 C 1S 0.00215 0.00001 -0.00147 0.00499 0.00001 240 2S -0.00262 -0.00003 0.00426 -0.01289 -0.00002 241 3S -0.02101 -0.00043 0.00863 -0.03201 0.00008 242 4PX 0.01654 0.00001 0.00666 -0.00532 -0.00006 243 4PY 0.00005 -0.00105 0.00010 -0.00010 0.03666 244 4PZ -0.00703 -0.00004 0.00398 0.00071 0.00003 245 5PX 0.00298 -0.00002 -0.00086 0.01306 0.00011 246 5PY 0.00018 -0.03396 0.00007 -0.00002 0.01976 247 5PZ 0.03041 0.00043 0.00218 0.02619 0.00001 248 14 C 1S -0.00227 -0.00002 0.00259 -0.00015 0.00001 249 2S -0.00156 -0.00003 -0.00476 0.00015 0.00001 250 3S 0.05974 0.00068 -0.01688 -0.02374 -0.00028 251 4PX 0.00139 0.00005 -0.00318 0.00147 0.00000 252 4PY 0.00010 -0.02109 0.00001 0.00000 0.00360 253 4PZ 0.00946 0.00005 -0.00792 0.00191 -0.00002 254 5PX -0.01999 0.00001 0.00008 -0.01706 -0.00007 255 5PY 0.00006 -0.02898 0.00001 -0.00003 0.00452 256 5PZ 0.02282 0.00030 -0.00726 -0.01872 -0.00018 257 15 H 1S -0.00833 -0.00003 0.00395 0.00236 0.00002 258 2S 0.01270 -0.00016 0.01177 -0.00293 0.00007 259 16 C 1S -0.00227 -0.00002 0.00274 0.00006 0.00001 260 2S -0.00086 -0.00001 -0.00525 0.00029 -0.00001 261 3S 0.05196 0.00054 -0.01597 0.02194 -0.00007 262 4PX -0.00146 -0.00005 0.00307 0.00137 -0.00001 263 4PY -0.00010 0.02123 0.00004 -0.00001 0.00330 264 4PZ 0.00952 0.00007 -0.00856 -0.00154 -0.00003 265 5PX 0.02634 0.00006 -0.00160 -0.01731 -0.00011 266 5PY -0.00011 0.02967 0.00003 -0.00004 0.00418 267 5PZ 0.00676 0.00031 -0.00490 0.01824 -0.00002 268 17 H 1S -0.00838 -0.00005 0.00429 -0.00248 0.00000 269 2S 0.01551 0.00006 0.01068 0.00222 0.00005 270 18 C 1S 0.00141 0.00000 0.00009 -0.00001 0.00001 271 2S -0.00309 -0.00002 -0.00026 0.00006 -0.00001 272 3S -0.04468 -0.00004 0.00287 0.00035 -0.00003 273 4PX -0.00011 0.00001 -0.00016 -0.00374 0.00005 274 4PY -0.00001 -0.00049 -0.00011 0.00006 -0.02830 275 4PZ -0.00566 -0.00001 0.00082 0.00004 0.00000 276 5PX 0.00809 -0.00003 -0.00151 -0.01325 -0.00001 277 5PY 0.00005 -0.00066 -0.00009 0.00001 -0.02132 278 5PZ 0.00336 -0.00009 0.00441 0.00036 0.00006 279 19 H 1S -0.00083 -0.00002 0.00087 0.00078 0.00001 280 2S 0.01568 0.00004 0.00448 0.00777 0.00003 281 20 H 1S -0.00072 -0.00002 0.00087 -0.00088 0.00001 282 2S 0.01526 0.00009 0.00429 -0.00828 -0.00003 283 21 H 1S 0.00212 0.00001 -0.00118 -0.00001 0.00000 284 2S 0.01942 0.00002 -0.00086 0.00005 0.00003 21 22 23 24 25 21 8D+2 0.15919 22 8D-2 0.00000 0.15627 23 2 Cu 1S -0.00014 0.00000 2.00871 24 2S -0.00098 -0.00005 0.01472 0.45753 25 3S -0.00300 -0.00027 0.01326 0.22846 0.45275 26 4PX 0.00008 0.00000 0.00102 0.00832 0.01415 27 4PY 0.00000 -0.00006 -0.00002 -0.00031 -0.00033 28 4PZ 0.00018 -0.00001 0.00701 0.03540 -0.07731 29 5PX 0.00089 0.00002 0.00251 -0.00644 -0.00287 30 5PY -0.00001 0.00128 -0.00001 0.00024 0.00039 31 5PZ -0.00019 0.00015 -0.00307 -0.01592 -0.12519 32 6PX 0.00221 -0.00005 -0.00720 -0.00295 -0.03776 33 6PY 0.00009 -0.00128 0.00003 0.00004 0.00017 34 6PZ -0.00069 0.00002 -0.00026 0.05516 -0.00977 35 7D 0 -0.00021 -0.00001 -0.00043 -0.00363 -0.09230 36 7D+1 -0.00036 0.00002 -0.00320 -0.00788 -0.08732 37 7D-1 0.00000 -0.00075 0.00008 0.00065 0.00309 38 7D+2 -0.00128 0.00002 0.00004 0.00128 0.00501 39 7D-2 0.00001 -0.00123 -0.00003 -0.00012 0.00056 40 8D 0 -0.00019 -0.00001 -0.00017 0.00428 -0.02469 41 8D+1 -0.00032 0.00000 -0.00205 0.00253 -0.02914 42 8D-1 0.00000 -0.00040 0.00004 0.00010 0.00098 43 8D+2 -0.00087 0.00001 -0.00016 0.00049 0.00144 44 8D-2 0.00000 -0.00074 0.00000 -0.00005 0.00015 45 3 Cu 1S -0.00014 0.00000 -0.00068 -0.00437 -0.00255 46 2S 0.00198 0.00006 -0.00541 0.02254 -0.00228 47 3S -0.03672 -0.00051 -0.00322 -0.03672 -0.06058 48 4PX -0.00043 0.00000 0.00105 0.02154 0.01291 49 4PY 0.00001 0.00056 0.00001 -0.00035 -0.00038 50 4PZ -0.00022 -0.00001 -0.00127 -0.03930 -0.03474 51 5PX 0.00560 0.00008 0.00323 -0.03848 0.00300 52 5PY -0.00003 0.00237 0.00002 0.00119 0.00093 53 5PZ 0.00281 0.00015 -0.00253 0.09707 0.02962 54 6PX 0.00339 -0.00009 -0.00134 -0.00214 0.02730 55 6PY 0.00008 -0.00132 0.00006 0.00038 0.00096 56 6PZ 0.01425 0.00045 0.00831 0.02406 0.03131 57 7D 0 -0.00455 -0.00001 0.00220 0.01785 0.18115 58 7D+1 0.00120 -0.00001 -0.00046 0.01210 -0.12744 59 7D-1 0.00001 -0.00117 0.00002 0.00027 0.00134 60 7D+2 -0.00077 0.00000 -0.00110 -0.01087 0.09176 61 7D-2 0.00000 -0.00066 0.00004 0.00031 0.00312 62 8D 0 -0.00156 0.00000 0.00063 0.00902 0.06218 63 8D+1 0.00056 0.00000 0.00050 0.00212 -0.04466 64 8D-1 0.00001 -0.00099 0.00000 0.00009 0.00044 65 8D+2 -0.00043 0.00000 -0.00069 -0.00385 0.03168 66 8D-2 0.00000 -0.00020 0.00001 0.00012 0.00107 67 4 Cu 1S -0.00011 0.00000 -0.00274 -0.00630 0.00286 68 2S 0.00329 -0.00002 -0.00844 0.11708 0.01103 69 3S -0.03697 0.00037 0.00239 -0.06054 -0.16641 70 4PX 0.00050 -0.00001 -0.00423 -0.03203 -0.01673 71 4PY 0.00000 -0.00033 0.00002 0.00014 0.00032 72 4PZ -0.00018 0.00002 -0.00326 -0.05449 -0.01632 73 5PX -0.00471 0.00010 0.00044 0.05044 -0.02036 74 5PY 0.00007 -0.00172 0.00001 -0.00027 0.00020 75 5PZ 0.00557 0.00010 0.00225 0.14658 0.02945 76 6PX 0.00023 -0.00031 -0.00488 -0.03230 -0.07411 77 6PY 0.00003 -0.00239 -0.00005 0.00016 -0.00010 78 6PZ 0.01926 -0.00024 -0.01500 -0.00516 -0.09772 79 7D 0 -0.00372 0.00002 0.00243 0.04384 0.19589 80 7D+1 -0.00210 -0.00003 -0.00206 0.01754 0.26335 81 7D-1 -0.00002 0.00107 -0.00011 -0.00108 -0.00388 82 7D+2 -0.00064 0.00001 -0.00220 0.00190 0.16164 83 7D-2 0.00003 -0.00021 -0.00010 -0.00073 -0.00118 84 8D 0 -0.00123 0.00001 0.00106 0.01554 0.06635 85 8D+1 -0.00067 -0.00002 0.00066 0.00727 0.08977 86 8D-1 -0.00002 0.00091 -0.00003 -0.00035 -0.00125 87 8D+2 -0.00029 0.00001 -0.00022 0.00001 0.05456 88 8D-2 0.00003 0.00009 -0.00004 -0.00006 -0.00035 89 5 Cu 1S 0.00030 -0.00003 -0.00207 -0.00565 -0.00213 90 2S -0.00106 0.00074 -0.00728 0.06561 0.00252 91 3S 0.04556 0.00406 -0.00129 -0.04043 -0.11116 92 4PX 0.00008 -0.00045 0.00026 0.00526 0.00065 93 4PY -0.00062 -0.00007 -0.00292 -0.02745 -0.01903 94 4PZ 0.00021 -0.00001 -0.00262 -0.04768 -0.03042 95 5PX 0.00014 -0.00217 0.00182 -0.00794 0.00598 96 5PY 0.00586 0.00083 -0.00194 0.04400 -0.01282 97 5PZ -0.00855 0.00060 -0.00107 0.12250 0.03213 98 6PX -0.00265 0.00066 -0.00216 -0.00732 -0.00880 99 6PY 0.00166 -0.00059 -0.00168 -0.01829 -0.05073 100 6PZ -0.01544 -0.00258 -0.00098 -0.00128 -0.02542 101 7D 0 0.00459 0.00033 0.00251 0.02912 0.18441 102 7D+1 0.00034 0.00123 0.00083 0.00038 -0.01229 103 7D-1 0.00102 0.00000 -0.00008 0.00043 0.20156 104 7D+2 -0.00056 -0.00011 0.00115 0.00538 -0.13509 105 7D-2 0.00008 -0.00041 0.00230 0.00251 0.01065 106 8D 0 0.00191 0.00009 0.00070 0.01206 0.06268 107 8D+1 0.00008 0.00101 0.00037 0.00003 -0.00340 108 8D-1 0.00018 0.00004 -0.00002 0.00183 0.06870 109 8D+2 -0.00016 -0.00005 0.00037 0.00239 -0.04559 110 8D-2 0.00003 -0.00005 0.00106 0.00150 0.00474 111 6 Cu 1S -0.00023 -0.00106 0.00021 0.00015 0.00070 112 2S -0.00017 -0.01237 0.00040 -0.03698 0.02245 113 3S 0.00220 -0.06053 -0.00209 0.06506 0.08447 114 4PX -0.00362 0.00010 -0.00018 0.00262 0.00740 115 4PY -0.00387 -0.00050 0.00037 -0.00442 -0.00695 116 4PZ 0.00088 -0.00392 0.00149 0.02459 0.01924 117 5PX 0.01082 0.00773 -0.00035 -0.01049 -0.01418 118 5PY 0.01203 -0.00668 0.00017 0.01637 0.00978 119 5PZ -0.00593 0.02717 -0.00162 -0.07169 -0.03522 120 6PX 0.00391 0.00882 0.00314 0.00028 -0.01229 121 6PY 0.00376 -0.00677 0.00234 0.01646 0.04038 122 6PZ -0.00150 -0.00439 0.00248 0.00306 0.00362 123 7D 0 0.00061 0.00429 -0.00108 -0.02317 -0.05533 124 7D+1 -0.00063 0.00120 -0.00003 -0.00410 0.00036 125 7D-1 0.00009 -0.00039 0.00009 0.01129 -0.02264 126 7D+2 0.00248 0.00059 0.00002 0.00220 -0.01228 127 7D-2 0.00035 -0.00337 0.00079 0.01359 0.11733 128 8D 0 0.00044 -0.00033 -0.00032 -0.00906 -0.02071 129 8D+1 -0.00191 -0.00025 -0.00016 -0.00088 0.00072 130 8D-1 -0.00178 0.00020 0.00011 0.00295 -0.00870 131 8D+2 -0.00054 0.00014 0.00007 0.00064 -0.00385 132 8D-2 0.00002 -0.00130 0.00029 0.00422 0.04314 133 7 Cu 1S -0.00039 0.00109 0.00053 -0.00046 -0.00003 134 2S -0.00117 0.01172 -0.00047 -0.06503 -0.00216 135 3S -0.00597 0.05439 -0.00385 0.05727 0.04889 136 4PX 0.00378 0.00102 0.00046 -0.00321 -0.00570 137 4PY -0.00349 0.00056 0.00047 -0.00171 -0.00858 138 4PZ 0.00011 0.00361 0.00162 0.01951 0.02270 139 5PX -0.01450 0.00264 -0.00013 0.01449 0.00023 140 5PY 0.01020 0.00469 0.00006 0.01028 0.00524 141 5PZ 0.00160 -0.02512 0.00019 -0.05285 -0.03500 142 6PX -0.00613 0.00931 0.00581 0.02571 0.05883 143 6PY 0.00673 0.00818 0.00012 0.02040 0.03094 144 6PZ -0.00299 -0.00342 -0.00443 0.00680 0.00431 145 7D 0 0.00059 -0.00469 -0.00209 -0.03139 -0.07042 146 7D+1 0.00039 -0.00030 -0.00091 0.01240 -0.03108 147 7D-1 -0.00035 0.00074 -0.00013 0.00487 0.01190 148 7D+2 0.00173 0.00043 -0.00025 -0.00204 0.01324 149 7D-2 -0.00031 -0.00337 -0.00141 -0.01403 -0.13825 150 8D 0 -0.00009 0.00031 -0.00043 -0.01134 -0.02562 151 8D+1 0.00216 -0.00011 -0.00015 0.00291 -0.01168 152 8D-1 -0.00163 -0.00011 0.00018 0.00066 0.00324 153 8D+2 -0.00053 0.00002 -0.00015 -0.00061 0.00420 154 8D-2 -0.00033 -0.00144 -0.00051 -0.00452 -0.05042 155 8 Cu 1S -0.00039 -0.00105 0.00058 -0.00050 0.00009 156 2S -0.00111 -0.01159 -0.00050 -0.06987 -0.00209 157 3S -0.00678 -0.05353 -0.00386 0.05584 0.05302 158 4PX 0.00374 -0.00092 0.00049 -0.00308 -0.00616 159 4PY 0.00346 0.00052 -0.00049 0.00186 0.00900 160 4PZ 0.00010 -0.00362 0.00163 0.01908 0.02261 161 5PX -0.01410 -0.00307 -0.00013 0.01424 0.00083 162 5PY -0.00958 0.00474 -0.00004 -0.01045 -0.00479 163 5PZ 0.00148 0.02511 0.00023 -0.05144 -0.03336 164 6PX -0.00624 -0.00887 0.00566 0.02700 0.05946 165 6PY -0.00686 0.00801 -0.00031 -0.02106 -0.03309 166 6PZ -0.00340 0.00215 -0.00440 0.00747 0.00381 167 7D 0 0.00059 0.00440 -0.00205 -0.03114 -0.06886 168 7D+1 0.00049 0.00039 -0.00097 0.01165 -0.03118 169 7D-1 0.00038 0.00056 0.00018 -0.00481 -0.01169 170 7D+2 0.00178 -0.00041 -0.00023 -0.00164 0.01116 171 7D-2 0.00031 -0.00330 0.00143 0.01362 0.14229 172 8D 0 -0.00007 -0.00040 -0.00041 -0.01142 -0.02511 173 8D+1 0.00217 0.00022 -0.00017 0.00254 -0.01171 174 8D-1 0.00160 -0.00024 -0.00016 -0.00050 -0.00314 175 8D+2 -0.00048 -0.00004 -0.00013 -0.00048 0.00347 176 8D-2 0.00032 -0.00139 0.00051 0.00440 0.05176 177 9 Cu 1S -0.00024 0.00105 0.00021 0.00018 0.00054 178 2S -0.00029 0.01236 0.00044 -0.03620 0.02270 179 3S 0.00156 0.06137 -0.00190 0.06697 0.08177 180 4PX -0.00361 -0.00012 -0.00017 0.00229 0.00708 181 4PY 0.00386 -0.00049 -0.00037 0.00434 0.00684 182 4PZ 0.00087 0.00389 0.00149 0.02423 0.01958 183 5PX 0.01110 -0.00782 -0.00038 -0.01002 -0.01379 184 5PY -0.01196 -0.00667 -0.00021 -0.01633 -0.00934 185 5PZ -0.00565 -0.02681 -0.00158 -0.07044 -0.03528 186 6PX 0.00403 -0.00858 0.00307 0.00077 -0.01215 187 6PY -0.00368 -0.00706 -0.00224 -0.01787 -0.03895 188 6PZ -0.00157 0.00531 0.00252 0.00147 0.00416 189 7D 0 0.00069 -0.00430 -0.00114 -0.02411 -0.05840 190 7D+1 -0.00067 -0.00125 -0.00002 -0.00389 0.00104 191 7D-1 -0.00008 -0.00037 -0.00009 -0.01184 0.02244 192 7D+2 0.00240 -0.00052 0.00007 0.00277 -0.01250 193 7D-2 -0.00028 -0.00338 -0.00080 -0.01416 -0.11788 194 8D 0 0.00047 0.00034 -0.00035 -0.00927 -0.02177 195 8D+1 -0.00195 0.00018 -0.00016 -0.00093 0.00090 196 8D-1 0.00178 0.00020 -0.00011 -0.00311 0.00865 197 8D+2 -0.00058 -0.00010 0.00009 0.00083 -0.00389 198 8D-2 0.00000 -0.00132 -0.00029 -0.00438 -0.04335 199 10 Cu 1S 0.00030 0.00002 -0.00216 -0.00573 -0.00220 200 2S -0.00109 -0.00071 -0.00735 0.06882 0.00364 201 3S 0.04571 -0.00402 -0.00138 -0.04179 -0.11529 202 4PX 0.00008 0.00044 0.00022 0.00437 -0.00038 203 4PY 0.00061 -0.00005 0.00299 0.02775 0.01908 204 4PZ 0.00021 0.00002 -0.00267 -0.04821 -0.03027 205 5PX 0.00023 0.00226 0.00182 -0.00558 0.00724 206 5PY -0.00581 0.00074 0.00199 -0.04384 0.01459 207 5PZ -0.00852 -0.00032 -0.00103 0.12425 0.03216 208 6PX -0.00277 -0.00124 -0.00232 -0.00643 -0.01045 209 6PY -0.00147 -0.00035 0.00171 0.02005 0.05152 210 6PZ -0.01585 0.00261 -0.00098 -0.00149 -0.02524 211 7D 0 0.00459 -0.00028 0.00254 0.02963 0.18347 212 7D+1 0.00027 -0.00121 0.00100 0.00187 -0.00481 213 7D-1 -0.00103 -0.00003 0.00020 -0.00091 -0.20316 214 7D+2 -0.00058 0.00008 0.00127 0.00509 -0.13313 215 7D-2 -0.00014 -0.00040 -0.00233 -0.00277 -0.01185 216 8D 0 0.00191 -0.00007 0.00072 0.01220 0.06238 217 8D+1 0.00004 -0.00099 0.00041 0.00052 -0.00096 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0.00014 0.02181 60 7D+2 -0.00291 0.00003 0.00813 0.01489 0.00015 61 7D-2 0.00000 0.00651 -0.00003 -0.00027 0.01351 62 8D 0 -0.00385 0.00001 0.00039 0.01621 -0.00003 63 8D+1 0.00296 -0.00002 -0.00439 -0.01727 -0.00008 64 8D-1 0.00000 -0.00496 0.00000 0.00003 0.00712 65 8D+2 -0.00029 0.00002 0.00326 0.00456 0.00005 66 8D-2 0.00000 0.00289 0.00000 -0.00008 0.00475 67 4 Cu 1S -0.00011 0.00000 0.00298 0.00044 -0.00007 68 2S 0.00869 -0.00004 0.02439 -0.02319 0.00000 69 3S 0.03256 0.00048 0.02637 0.01056 -0.00038 70 4PX 0.00082 0.00001 -0.00042 0.00398 -0.00002 71 4PY -0.00003 0.00088 -0.00003 -0.00005 -0.00575 72 4PZ 0.00289 0.00003 0.00204 -0.00205 -0.00006 73 5PX -0.00240 0.00003 0.00547 0.00643 -0.00013 74 5PY 0.00011 -0.00576 -0.00008 -0.00015 0.00645 75 5PZ -0.00662 -0.00007 0.00130 0.00949 0.00019 76 6PX 0.02535 0.00009 0.00150 0.00244 -0.00017 77 6PY -0.00020 0.01406 0.00016 0.00009 0.00274 78 6PZ 0.01640 0.00035 0.01165 0.00028 -0.00003 79 7D 0 0.02078 0.00004 0.00268 -0.07301 0.00017 80 7D+1 0.01621 -0.00004 0.02946 -0.04072 -0.00016 81 7D-1 -0.00005 -0.01972 0.00001 0.00051 0.05911 82 7D+2 0.00212 -0.00003 0.01675 -0.00385 0.00004 83 7D-2 -0.00003 -0.01312 -0.00002 0.00036 -0.00057 84 8D 0 0.00495 0.00002 -0.00118 -0.02418 0.00006 85 8D+1 -0.00135 -0.00003 0.00414 -0.01384 -0.00004 86 8D-1 -0.00002 -0.00643 0.00002 0.00017 0.01964 87 8D+2 -0.00214 -0.00002 0.00315 -0.00109 0.00002 88 8D-2 0.00002 -0.00431 0.00002 0.00010 -0.00055 89 5 Cu 1S -0.00022 0.00101 0.00219 -0.00017 0.00302 90 2S -0.00168 0.01301 0.02175 0.00315 -0.02506 91 3S -0.00176 0.03721 0.02119 0.00043 0.01410 92 4PX 0.00117 -0.00010 0.00010 -0.00436 -0.00149 93 4PY -0.00020 0.00082 -0.00109 -0.00207 0.00794 94 4PZ -0.00083 0.00247 0.00082 0.00039 0.00243 95 5PX -0.00458 -0.00117 -0.00216 0.00643 -0.00015 96 5PY -0.00016 0.00313 0.00836 0.00014 0.01028 97 5PZ -0.00055 -0.00109 0.00702 -0.00433 0.01009 98 6PX 0.01496 -0.00010 -0.00445 0.00370 -0.00030 99 6PY -0.00276 0.02117 0.00252 -0.00024 0.00120 100 6PZ -0.00659 0.00784 0.00448 -0.00075 -0.00316 101 7D 0 -0.00280 0.01231 0.00043 0.01459 -0.06155 102 7D+1 -0.01419 -0.00300 -0.00319 0.03873 0.01208 103 7D-1 -0.00374 0.01299 0.01844 0.01745 -0.04892 104 7D+2 0.00292 -0.00251 -0.01137 -0.00489 0.00996 105 7D-2 -0.00888 -0.00179 -0.00421 -0.00525 0.00164 106 8D 0 -0.00099 0.00433 -0.00038 0.00463 -0.02020 107 8D+1 -0.00549 -0.00057 -0.00092 0.01284 0.00416 108 8D-1 -0.00073 0.00081 0.00411 0.00566 -0.01608 109 8D+2 0.00082 0.00101 -0.00301 -0.00158 0.00297 110 8D-2 -0.00338 -0.00033 -0.00117 -0.00204 0.00048 111 6 Cu 1S 0.00002 0.00007 -0.00021 0.00003 -0.00012 112 2S -0.00734 0.00806 -0.00266 0.02143 -0.02453 113 3S 0.01347 -0.01537 0.00195 -0.00393 -0.00174 114 4PX 0.00108 0.00089 -0.00019 -0.00441 -0.00282 115 4PY 0.00068 0.00120 0.00061 -0.00155 -0.00410 116 4PZ 0.00080 -0.00064 -0.00231 0.00065 0.00138 117 5PX -0.00444 -0.00090 0.00020 0.01116 0.00581 118 5PY -0.00080 -0.00530 -0.00165 0.00480 0.01245 119 5PZ 0.00143 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-0.00733 -0.00810 -0.00280 0.02112 0.02437 179 3S 0.01337 0.01560 0.00105 -0.00433 0.00127 180 4PX 0.00108 -0.00089 -0.00018 -0.00447 0.00284 181 4PY -0.00069 0.00117 -0.00060 0.00157 -0.00402 182 4PZ 0.00079 0.00057 -0.00228 0.00068 -0.00127 183 5PX -0.00445 0.00088 0.00035 0.01138 -0.00578 184 5PY 0.00083 -0.00524 0.00169 -0.00482 0.01240 185 5PZ 0.00151 0.00146 0.00327 0.00263 0.00427 186 6PX -0.01358 -0.00335 -0.00040 0.00340 0.00093 187 6PY -0.00385 -0.01435 0.00129 0.00126 0.00332 188 6PZ -0.00689 -0.00712 0.00342 -0.00014 0.00072 189 7D 0 -0.00102 0.00005 -0.00013 -0.00711 -0.00265 190 7D+1 0.00092 -0.00142 0.00197 -0.00041 0.00429 191 7D-1 -0.00159 0.00187 0.00192 0.00856 0.00408 192 7D+2 -0.00302 0.00326 -0.00049 0.00917 -0.00793 193 7D-2 -0.00313 -0.00232 0.00130 0.00548 0.00010 194 8D 0 0.00002 0.00038 -0.00053 -0.00282 -0.00113 195 8D+1 0.00016 -0.00062 0.00108 -0.00005 0.00125 196 8D-1 -0.00083 0.00045 0.00123 0.00276 0.00158 197 8D+2 -0.00114 0.00122 -0.00018 0.00328 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-0.00091 0.00011 44 8D-2 -0.00026 0.00033 -0.00254 -0.00029 -0.00004 45 3 Cu 1S 0.00200 0.00512 0.00000 0.00095 -0.00146 46 2S -0.04229 0.02275 -0.00022 -0.02336 -0.01322 47 3S 0.02343 0.06778 0.00046 0.01204 0.03513 48 4PX -0.00692 -0.01673 -0.00006 0.00054 0.00902 49 4PY -0.00011 0.00018 0.00265 -0.00008 -0.00006 50 4PZ 0.00414 0.02945 0.00008 -0.00094 0.00185 51 5PX -0.00828 -0.01690 0.00002 -0.00740 -0.02293 52 5PY 0.00021 -0.00010 -0.00288 0.00028 0.00021 53 5PZ 0.01119 0.00040 -0.00022 0.00866 -0.02728 54 6PX -0.01622 0.02065 -0.00057 -0.00938 0.00860 55 6PY 0.00002 0.00003 0.03343 0.00035 0.00044 56 6PZ -0.00009 -0.08187 0.00131 0.01221 0.01130 57 7D 0 -0.04901 -0.06585 0.00099 -0.05253 0.02232 58 7D+1 0.08242 -0.08528 0.00048 0.00562 0.00937 59 7D-1 -0.00044 -0.00036 0.07197 -0.00039 -0.00005 60 7D+2 -0.04687 0.03152 0.00036 -0.00206 -0.02891 61 7D-2 -0.00060 0.00053 -0.05641 -0.00033 0.00010 62 8D 0 -0.01608 -0.02135 0.00035 -0.01726 0.00338 63 8D+1 0.02721 -0.02837 0.00019 0.00126 0.00077 64 8D-1 -0.00014 -0.00012 0.02417 -0.00014 -0.00003 65 8D+2 -0.01530 0.01045 0.00011 -0.00026 -0.00544 66 8D-2 -0.00021 0.00018 -0.01867 -0.00011 0.00004 67 4 Cu 1S -0.00071 -0.00276 0.00013 0.00092 -0.00246 68 2S -0.04043 0.00794 0.00030 -0.00541 0.01381 69 3S 0.05246 -0.04307 0.00106 0.05286 0.17707 70 4PX 0.00548 -0.00811 -0.00002 -0.00082 -0.02512 71 4PY 0.00005 0.00011 0.01202 0.00003 0.00005 72 4PZ -0.00930 -0.02135 -0.00023 -0.00321 -0.00483 73 5PX 0.00769 -0.00693 0.00025 0.01976 0.09626 74 5PY -0.00014 -0.00002 0.00325 -0.00009 -0.00007 75 5PZ 0.02518 0.00347 -0.00002 0.02407 -0.02106 76 6PX 0.02338 0.02899 -0.00043 -0.00526 -0.02952 77 6PY -0.00003 -0.00117 0.01736 0.00051 0.00045 78 6PZ 0.03236 0.11324 -0.00100 -0.02445 -0.09412 79 7D 0 -0.03957 0.06696 -0.00032 -0.06414 0.03434 80 7D+1 -0.12507 -0.12405 0.00093 0.00049 -0.02504 81 7D-1 0.00084 -0.00214 0.04550 0.00132 -0.00006 82 7D+2 -0.07562 -0.04325 0.00001 0.00111 -0.04184 83 7D-2 0.00065 -0.00009 0.10484 0.00004 -0.00004 84 8D 0 -0.01326 0.02233 -0.00013 -0.02168 0.00409 85 8D+1 -0.04229 -0.04152 0.00033 0.00063 -0.00355 86 8D-1 0.00030 -0.00075 0.01534 0.00048 -0.00003 87 8D+2 -0.02522 -0.01446 0.00001 0.00097 -0.00630 88 8D-2 0.00020 -0.00002 0.03524 0.00004 -0.00001 89 5 Cu 1S 0.00191 -0.00078 -0.00488 0.00137 -0.00200 90 2S -0.04129 0.01173 -0.01227 -0.01515 -0.00352 91 3S 0.04387 0.00404 -0.07115 0.03586 0.09088 92 4PX -0.00045 0.00710 0.00355 0.00047 0.00286 93 4PY 0.00817 0.00184 -0.01438 0.00026 -0.01520 94 4PZ -0.00041 0.00537 -0.02720 -0.00131 -0.00015 95 5PX -0.00475 0.00015 0.00235 -0.00197 0.00303 96 5PY 0.00973 0.00434 -0.01649 0.01404 0.05426 97 5PZ 0.01833 0.00122 -0.00050 0.01551 -0.02842 98 6PX -0.00180 0.02103 -0.00363 -0.00671 0.00025 99 6PY 0.01782 -0.00187 0.03038 0.00099 -0.01990 100 6PZ 0.00701 -0.00782 0.10656 -0.00812 -0.03075 101 7D 0 -0.04129 -0.03262 0.07637 -0.05525 0.02880 102 7D+1 0.01389 0.05325 -0.00452 -0.00365 0.00404 103 7D-1 -0.10438 -0.01836 -0.09908 -0.00345 -0.01471 104 7D+2 0.06273 -0.00260 0.03547 0.00175 0.03346 105 7D-2 0.01318 0.06929 0.01717 -0.00437 0.01177 106 8D 0 -0.01350 -0.01091 0.02505 -0.01834 0.00351 107 8D+1 0.00429 0.01774 -0.00159 -0.00137 0.00138 108 8D-1 -0.03469 -0.00612 -0.03320 -0.00057 -0.00208 109 8D+2 0.02063 -0.00098 0.01192 0.00006 0.00557 110 8D-2 0.00386 0.02310 0.00591 -0.00153 0.00363 111 6 Cu 1S -0.00059 -0.00255 0.00324 -0.00065 -0.00028 112 2S 0.00012 -0.02484 0.02037 -0.00180 -0.00592 113 3S -0.01455 -0.06027 0.06754 -0.01979 -0.06714 114 4PX 0.00093 0.00252 0.00076 0.00075 0.00016 115 4PY -0.00283 0.00135 0.00254 -0.00223 -0.00124 116 4PZ 0.00778 -0.00429 0.00143 0.00779 0.00218 117 5PX -0.00440 0.01541 -0.00835 -0.00116 0.00601 118 5PY 0.00861 -0.00753 0.01536 0.00308 -0.00160 119 5PZ -0.02686 -0.00435 0.00907 -0.03618 -0.03497 120 6PX 0.00621 -0.02801 0.00314 0.00918 0.00427 121 6PY -0.00806 -0.00271 -0.03595 0.00178 0.01852 122 6PZ -0.00815 -0.03933 0.05793 0.00472 -0.00130 123 7D 0 0.00952 0.01367 -0.00009 0.00773 -0.00475 124 7D+1 -0.01913 0.00241 0.00679 0.00965 0.00612 125 7D-1 0.02471 0.00950 -0.00349 -0.00763 -0.00446 126 7D+2 0.00542 0.02841 0.04075 0.00030 0.00067 127 7D-2 -0.02249 0.00781 -0.01005 -0.00572 0.00304 128 8D 0 0.00387 0.00459 0.00019 0.00210 -0.00397 129 8D+1 -0.00666 0.00114 0.00231 0.00328 0.00326 130 8D-1 0.00862 0.00321 -0.00075 -0.00271 -0.00257 131 8D+2 0.00176 0.00940 0.01370 0.00007 0.00010 132 8D-2 -0.00862 0.00243 -0.00354 -0.00217 0.00130 133 7 Cu 1S -0.00083 0.00357 0.00310 -0.00152 -0.00163 134 2S -0.00632 0.01060 0.01616 -0.01534 -0.01700 135 3S -0.00354 0.06322 0.06332 -0.03745 -0.11099 136 4PX -0.00212 0.00037 -0.00301 -0.00196 -0.00180 137 4PY -0.00013 -0.00061 0.00025 -0.00087 -0.00034 138 4PZ 0.00660 -0.00123 0.00393 0.00595 0.00029 139 5PX 0.01172 0.01249 0.00796 0.00072 -0.00396 140 5PY 0.00759 0.00738 0.01453 -0.00085 -0.00871 141 5PZ -0.02103 0.01320 0.00627 -0.03264 -0.03485 142 6PX -0.01241 -0.02653 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Cu 1S 0.00137 -0.00129 -0.00009 0.00075 0.00018 112 2S 0.03916 -0.04299 0.00095 -0.00595 -0.00278 113 3S 0.00714 0.01140 -0.03242 0.10927 -0.02214 114 4PX -0.00494 -0.00359 0.00088 0.00176 -0.00029 115 4PY -0.00299 -0.00566 0.00105 -0.00059 -0.00020 116 4PZ 0.00035 -0.00085 -0.00038 0.00189 0.00168 117 5PX 0.01051 0.00289 0.00764 -0.01474 0.00216 118 5PY 0.00640 0.01129 0.00220 0.01252 -0.00056 119 5PZ -0.00556 0.01368 -0.00781 0.00661 -0.01262 120 6PX 0.11308 -0.00801 -0.00135 -0.00022 0.00139 121 6PY -0.01138 0.13388 0.00821 0.01266 0.00666 122 6PZ 0.13299 -0.15893 -0.01355 0.03770 0.00008 123 7D 0 0.00956 -0.00615 -0.00087 0.01165 -0.00388 124 7D+1 0.00463 0.00315 -0.00081 0.00456 0.00400 125 7D-1 0.00193 0.00148 -0.00130 -0.00368 -0.00288 126 7D+2 0.00850 0.00890 -0.00046 -0.00146 0.00007 127 7D-2 -0.00915 0.00641 -0.00009 -0.00391 0.00170 128 8D 0 0.00387 -0.00221 -0.00052 0.00383 -0.00216 129 8D+1 0.00123 0.00168 0.00089 0.00130 0.00175 130 8D-1 0.00195 -0.00012 0.00051 -0.00088 -0.00134 131 8D+2 0.00236 0.00255 0.00009 -0.00044 -0.00002 132 8D-2 -0.00381 0.00271 0.00013 -0.00172 0.00064 133 7 Cu 1S -0.00143 -0.00178 0.00018 -0.00056 -0.00026 134 2S -0.03618 -0.03439 -0.00076 0.01526 -0.00776 135 3S 0.00023 -0.04352 0.03688 -0.14641 -0.03767 136 4PX -0.00561 0.00422 -0.00093 0.00083 -0.00038 137 4PY 0.00477 -0.00488 0.00100 0.00179 0.00028 138 4PZ -0.00345 -0.00326 0.00025 -0.00227 0.00122 139 5PX 0.01345 -0.00598 0.00065 -0.01491 -0.00158 140 5PY -0.00192 0.00789 0.00552 -0.01695 -0.00319 141 5PZ 0.01284 0.00637 0.00877 -0.02307 -0.01271 142 6PX 0.09254 -0.03285 -0.01305 0.00594 0.01008 143 6PY -0.02310 0.11030 0.00339 0.02372 0.00093 144 6PZ -0.14022 -0.13257 0.01629 -0.11877 -0.00407 145 7D 0 -0.00815 -0.01262 0.00069 -0.01142 -0.00512 146 7D+1 0.00238 -0.00314 0.00222 0.00302 -0.00368 147 7D-1 -0.00443 0.00478 -0.00140 0.00292 -0.00453 148 7D+2 -0.00901 0.00877 -0.00241 -0.00164 -0.00020 149 7D-2 -0.00525 -0.00791 0.00010 -0.00136 -0.00268 150 8D 0 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89 5 Cu 1S 0.00269 0.00103 0.00045 0.00270 -0.00071 90 2S 0.02563 0.00600 0.01579 -0.04766 -0.01439 91 3S 0.01247 0.01261 0.01211 0.02062 -0.01046 92 4PX -0.00218 0.00090 -0.00172 -0.00107 -0.00178 93 4PY 0.00193 0.00153 -0.01187 0.00497 -0.00258 94 4PZ 0.00170 0.00572 0.00046 -0.00480 -0.01602 95 5PX -0.00052 -0.00445 0.01375 -0.00109 0.00031 96 5PY -0.00318 -0.00103 0.01119 0.01528 0.00854 97 5PZ -0.00343 -0.01674 0.00414 0.00455 0.04152 98 6PX 0.01301 0.00163 -0.00720 -0.00573 -0.00083 99 6PY 0.00544 0.00648 -0.00057 0.00678 0.00520 100 6PZ 0.00368 0.01524 0.00350 0.00472 0.00331 101 7D 0 -0.01727 -0.00082 -0.04263 0.06476 0.00868 102 7D+1 -0.00026 0.01262 0.00068 0.02265 -0.01780 103 7D-1 -0.00005 -0.00544 -0.01185 -0.00893 0.00269 104 7D+2 0.01077 -0.00197 -0.02464 -0.05391 0.03819 105 7D-2 -0.02415 0.00064 -0.12320 0.07527 0.00885 106 8D 0 -0.00286 -0.00096 -0.01438 0.02183 0.00377 107 8D+1 -0.00041 0.00497 -0.00003 0.00797 -0.00582 108 8D-1 -0.00045 -0.00268 -0.00429 -0.00328 0.00081 109 8D+2 0.00438 -0.00063 -0.00841 -0.01827 0.01316 110 8D-2 -0.00222 0.00011 -0.04081 0.02543 0.00257 111 6 Cu 1S -0.00004 -0.00173 0.00015 0.00052 0.00068 112 2S 0.01527 0.00078 0.00706 -0.03362 -0.00474 113 3S -0.01123 -0.01058 0.00348 0.00090 0.02674 114 4PX 0.00133 0.00156 -0.00339 -0.00017 -0.00191 115 4PY 0.00182 0.00098 -0.00067 -0.00443 -0.00310 116 4PZ -0.00129 -0.00419 0.00206 0.00229 0.01164 117 5PX -0.00076 -0.00128 0.01053 0.00409 0.00103 118 5PY -0.00442 -0.00324 0.00702 0.01982 0.01198 119 5PZ 0.00218 0.01129 -0.01253 -0.00501 -0.02660 120 6PX 0.00540 0.00716 0.02122 -0.00394 0.00849 121 6PY -0.00211 -0.00101 0.00244 0.00154 0.00139 122 6PZ -0.00115 0.00084 0.03347 -0.00950 -0.00753 123 7D 0 -0.00381 0.00324 -0.01345 0.01732 -0.01581 124 7D+1 -0.00360 -0.00032 -0.00782 -0.01316 -0.01631 125 7D-1 0.00224 -0.00221 -0.02432 0.00079 0.01866 126 7D+2 -0.00300 -0.00001 0.01742 0.01797 0.00549 127 7D-2 -0.00140 -0.00242 -0.00251 -0.00382 -0.01885 128 8D 0 -0.00147 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7D+2 -0.00139 -0.00677 -0.01257 0.00765 0.00028 149 7D-2 0.00318 -0.00325 0.03709 0.00106 0.02765 150 8D 0 0.00544 0.00145 0.01006 -0.01701 -0.02405 151 8D+1 -0.00182 -0.00309 0.01544 0.01766 0.02164 152 8D-1 -0.00161 0.00419 0.01140 -0.00777 -0.03201 153 8D+2 0.00045 -0.00096 -0.00384 0.00276 -0.00022 154 8D-2 0.00164 -0.00055 0.01312 0.00071 0.01021 155 8 Cu 1S -0.00137 0.00295 -0.00133 -0.00071 0.00184 156 2S -0.01760 0.03327 -0.01979 0.03717 -0.06463 157 3S -0.00957 0.02252 -0.01411 -0.02467 0.04491 158 4PX 0.00170 0.00019 -0.00588 -0.00369 0.00174 159 4PY 0.00188 0.00000 0.00201 -0.00203 -0.00925 160 4PZ -0.00036 -0.00245 -0.00018 -0.00598 0.01992 161 5PX -0.00118 -0.00389 0.01235 0.00245 0.01177 162 5PY -0.00492 -0.00494 -0.00012 0.01660 -0.00993 163 5PZ -0.00431 0.01637 -0.01461 -0.00373 -0.02153 164 6PX -0.01051 0.01400 0.01503 0.00009 0.00653 165 6PY 0.00098 0.00812 0.00596 0.00833 -0.00839 166 6PZ 0.00971 0.00486 -0.03809 -0.00091 0.01260 167 7D 0 -0.02073 0.01321 0.02976 0.05217 -0.07203 168 7D+1 0.00632 -0.01067 0.04989 -0.05131 0.06420 169 7D-1 0.00355 -0.02191 -0.03343 -0.02311 0.09823 170 7D+2 0.00129 -0.00716 -0.01316 -0.00773 0.00214 171 7D-2 0.00316 0.00334 -0.03814 0.00106 -0.02908 172 8D 0 -0.00555 0.00136 0.00958 0.01740 -0.02403 173 8D+1 0.00178 -0.00298 0.01604 -0.01735 0.02127 174 8D-1 -0.00162 -0.00420 -0.01109 -0.00766 0.03286 175 8D+2 -0.00053 -0.00103 -0.00401 -0.00278 0.00046 176 8D-2 0.00164 0.00055 -0.01345 0.00073 -0.01066 177 9 Cu 1S 0.00000 -0.00176 0.00017 -0.00061 0.00082 178 2S -0.01530 0.00057 0.00623 0.03278 -0.00347 179 3S 0.01078 -0.01062 0.00323 -0.00106 0.02908 180 4PX -0.00131 0.00163 -0.00342 0.00036 -0.00223 181 4PY 0.00184 -0.00094 0.00074 -0.00452 0.00287 182 4PZ 0.00136 -0.00413 0.00193 -0.00263 0.01134 183 5PX 0.00067 -0.00132 0.01095 -0.00390 0.00105 184 5PY -0.00442 0.00302 -0.00673 0.02023 -0.01208 185 5PZ -0.00236 0.01096 -0.01261 0.00528 -0.02582 186 6PX -0.00586 0.00674 0.02151 0.00337 0.00856 187 6PY -0.00226 0.00188 -0.00388 0.00112 -0.00197 188 6PZ 0.00034 0.00158 0.03291 0.00909 -0.00885 189 7D 0 0.00379 0.00340 -0.01300 -0.01711 -0.01553 190 7D+1 0.00353 -0.00037 -0.00804 0.01177 -0.01660 191 7D-1 0.00212 0.00232 0.02409 0.00245 -0.01914 192 7D+2 0.00302 -0.00003 0.01694 -0.01665 0.00582 193 7D-2 -0.00142 0.00250 0.00198 -0.00456 0.01833 194 8D 0 0.00146 0.00171 -0.00442 -0.00549 -0.00525 195 8D+1 0.00085 -0.00060 -0.00264 0.00459 -0.00618 196 8D-1 0.00103 0.00038 0.00792 0.00120 -0.00596 197 8D+2 0.00134 -0.00011 0.00522 -0.00557 0.00197 198 8D-2 -0.00068 0.00098 0.00154 -0.00156 0.00679 199 10 Cu 1S -0.00259 0.00107 0.00079 -0.00221 -0.00057 200 2S -0.02562 0.00584 0.01535 0.04841 -0.01269 201 3S -0.01080 0.01259 0.01182 -0.01950 -0.00830 202 4PX 0.00224 0.00104 -0.00264 0.00019 -0.00206 203 4PY 0.00198 -0.00152 0.01162 0.00438 0.00254 204 4PZ -0.00177 0.00576 0.00051 0.00494 -0.01633 205 5PX -0.00034 -0.00469 0.01372 0.00067 0.00113 206 5PY -0.00400 0.00096 -0.01149 0.01491 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0.00150 -0.00005 0.00005 -0.00352 0.00015 247 5PZ 0.00008 -0.00656 0.00718 -0.00011 0.01581 248 14 C 1S 0.00000 -0.00004 -0.00056 -0.00001 0.00113 249 2S -0.00001 0.00047 0.00063 0.00003 -0.00369 250 3S 0.00000 -0.00251 0.00210 0.00000 0.01455 251 4PX 0.00000 0.00020 -0.00134 -0.00001 0.00063 252 4PY 0.00018 -0.00001 0.00001 0.00062 0.00000 253 4PZ -0.00001 -0.00030 0.00157 0.00005 0.00086 254 5PX 0.00000 0.00076 -0.00461 -0.00001 -0.00128 255 5PY 0.00011 -0.00003 -0.00001 0.00011 0.00003 256 5PZ 0.00000 -0.00057 -0.00064 0.00002 0.01067 257 15 H 1S 0.00000 0.00015 -0.00058 -0.00001 -0.00065 258 2S 0.00004 -0.00413 0.00303 -0.00006 0.00925 259 16 C 1S 0.00000 -0.00024 -0.00032 -0.00001 0.00256 260 2S -0.00001 0.00110 -0.00015 0.00004 -0.00568 261 3S 0.00005 -0.00231 0.00256 -0.00001 0.00699 262 4PX 0.00000 -0.00024 0.00010 0.00001 0.00178 263 4PY 0.00010 -0.00003 0.00001 0.00034 0.00010 264 4PZ -0.00001 0.00067 0.00116 0.00004 -0.00854 265 5PX 0.00002 0.00250 -0.00197 0.00004 0.00240 266 5PY -0.00014 -0.00004 0.00001 -0.00018 0.00009 267 5PZ 0.00003 -0.00252 0.00284 -0.00003 0.00469 268 17 H 1S 0.00001 -0.00028 -0.00092 -0.00005 0.00272 269 2S 0.00001 -0.00284 -0.00093 -0.00012 0.00870 270 18 C 1S 0.00000 -0.00026 -0.00006 -0.00001 0.00093 271 2S -0.00001 0.00092 -0.00025 0.00003 -0.00213 272 3S -0.00002 0.00028 -0.00312 0.00000 -0.00478 273 4PX 0.00001 0.00031 0.00059 -0.00001 -0.00427 274 4PY -0.00226 0.00008 -0.00011 0.00628 -0.00026 275 4PZ 0.00000 0.00041 -0.00015 0.00002 -0.00197 276 5PX 0.00000 0.00180 -0.00300 0.00002 0.00046 277 5PY -0.00147 0.00008 -0.00009 0.00376 -0.00020 278 5PZ -0.00001 0.00113 -0.00086 -0.00001 -0.00505 279 19 H 1S 0.00001 -0.00035 -0.00028 -0.00002 0.00101 280 2S 0.00002 -0.00145 0.00182 -0.00003 0.00605 281 20 H 1S 0.00000 -0.00026 0.00020 -0.00001 0.00084 282 2S 0.00002 -0.00061 0.00049 -0.00002 0.00542 283 21 H 1S 0.00000 -0.00015 0.00038 0.00000 0.00052 284 2S 0.00000 -0.00031 0.00079 -0.00001 0.00006 76 77 78 79 80 76 6PX 0.05556 77 6PY -0.00080 0.05283 78 6PZ 0.10196 -0.00271 0.32381 79 7D 0 0.00319 0.00010 0.12988 1.48774 80 7D+1 -0.10335 0.00106 -0.33402 -0.00672 1.50509 81 7D-1 -0.00123 0.06973 -0.00426 0.00023 0.00006 82 7D+2 -0.09827 0.00133 -0.14754 -0.00530 -0.00424 83 7D-2 0.00086 -0.07974 0.00211 0.00050 0.00019 84 8D 0 0.00091 0.00007 0.04326 0.48850 -0.00180 85 8D+1 -0.03507 0.00039 -0.11252 -0.00072 0.49341 86 8D-1 -0.00044 0.02402 -0.00153 0.00001 0.00013 87 8D+2 -0.03343 0.00043 -0.04997 -0.00189 0.00044 88 8D-2 0.00024 -0.02508 0.00074 -0.00022 -0.00004 89 5 Cu 1S -0.00073 -0.00229 -0.00389 0.00014 -0.00036 90 2S 0.00067 -0.01106 0.03274 -0.03751 -0.00811 91 3S -0.00241 -0.04531 -0.00107 -0.14924 -0.06990 92 4PX 0.00446 0.01414 -0.00010 -0.01779 -0.00356 93 4PY -0.00594 0.00095 0.00414 0.01174 0.00290 94 4PZ 0.00844 0.00165 0.02015 0.00217 -0.00646 95 5PX 0.00157 -0.00301 -0.00415 0.06588 0.00341 96 5PY 0.00030 -0.00570 0.01016 -0.04312 -0.02957 97 5PZ 0.00226 0.00504 0.00979 0.00060 0.00470 98 6PX 0.03197 -0.00580 0.08127 -0.00280 -0.04070 99 6PY 0.00413 0.02667 -0.00234 -0.02417 -0.01575 100 6PZ -0.00733 0.06381 -0.02016 -0.01406 0.01436 101 7D 0 -0.03118 -0.00629 -0.05772 -0.02283 -0.00064 102 7D+1 0.01116 -0.01769 0.12586 -0.00215 0.01840 103 7D-1 -0.02501 -0.02642 -0.04542 0.00644 -0.03417 104 7D+2 0.03259 0.00573 0.01668 -0.00510 -0.00321 105 7D-2 0.03791 0.02596 0.14147 -0.01743 -0.00786 106 8D 0 -0.01079 -0.00260 -0.01909 -0.00708 0.00005 107 8D+1 0.00423 -0.00516 0.04268 -0.00082 0.00358 108 8D-1 -0.00841 -0.00877 -0.01525 0.00142 -0.00669 109 8D+2 0.01133 0.00231 0.00547 -0.00275 0.00090 110 8D-2 0.01263 0.00859 0.04772 -0.00498 -0.00161 111 6 Cu 1S -0.00074 0.00275 -0.00463 -0.00025 0.00200 112 2S -0.00108 0.01267 -0.05708 -0.00272 0.01275 113 3S -0.04231 0.03753 -0.12618 -0.02716 0.07177 114 4PX -0.00287 -0.00427 0.00575 -0.00475 -0.00422 115 4PY -0.00505 0.00597 -0.00461 -0.00068 -0.00087 116 4PZ 0.00751 -0.00957 0.00155 -0.00681 -0.00098 117 5PX 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0.01160 137 4PY 0.00096 -0.00001 0.00524 -0.01905 0.00399 138 4PZ -0.01410 -0.02127 -0.00926 -0.01459 0.00687 139 5PX 0.00879 0.00486 0.03111 0.00175 -0.06927 140 5PY -0.00173 0.01607 0.02187 0.06363 -0.02480 141 5PZ 0.01205 0.00149 0.03744 0.07374 -0.00991 142 6PX -0.03895 -0.00443 -0.08779 0.00268 0.09211 143 6PY -0.00199 -0.02179 0.00883 0.01780 -0.01284 144 6PZ 0.06224 0.06545 0.14651 0.02432 -0.02284 145 7D 0 0.00751 -0.01055 -0.02813 0.01875 0.01705 146 7D+1 -0.02785 -0.07291 0.01875 0.00714 0.02617 147 7D-1 -0.02847 -0.02541 -0.02079 -0.04005 0.01602 148 7D+2 -0.00553 0.06634 -0.12792 0.02540 -0.01132 149 7D-2 0.04857 0.03214 0.05090 0.01828 0.02389 150 8D 0 0.00308 -0.00301 -0.00809 0.00323 0.00323 151 8D+1 -0.00879 -0.02443 0.00753 0.00188 0.00271 152 8D-1 -0.00932 -0.00822 -0.00718 -0.00864 0.00373 153 8D+2 -0.00231 0.02201 -0.04338 0.00614 -0.00227 154 8D-2 0.01721 0.01074 0.01899 0.00383 0.00219 155 8 Cu 1S 0.00194 -0.00211 0.00887 -0.00046 0.00139 156 2S -0.01035 -0.01376 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-0.01771 0.01086 -0.02029 -0.00380 -0.00224 177 9 Cu 1S -0.00081 -0.00247 -0.00487 -0.00026 0.00201 178 2S -0.00114 -0.01072 -0.05669 -0.00230 0.01259 179 3S -0.04174 -0.03600 -0.12829 -0.02697 0.07571 180 4PX -0.00237 0.00395 0.00644 -0.00465 -0.00417 181 4PY 0.00500 0.00659 0.00463 0.00063 0.00091 182 4PZ 0.00752 0.01043 0.00204 -0.00673 -0.00090 183 5PX 0.01271 0.00939 0.03561 0.02367 -0.01484 184 5PY 0.00454 0.01005 0.01349 -0.00131 0.00129 185 5PZ 0.01380 0.00420 0.00536 0.02269 0.01895 186 6PX -0.02496 -0.00462 -0.08811 -0.02348 0.04982 187 6PY 0.00801 -0.03022 0.00995 -0.00013 -0.02207 188 6PZ -0.05504 -0.06213 -0.13997 -0.00295 0.05182 189 7D 0 0.03072 0.02723 0.04674 0.00519 -0.00095 190 7D+1 0.00313 -0.05567 -0.01455 -0.00504 -0.01179 191 7D-1 -0.03863 -0.00512 -0.08283 0.00704 -0.00032 192 7D+2 0.03070 -0.03477 0.07036 -0.00278 0.00488 193 7D-2 0.01272 -0.02453 -0.01384 -0.00255 0.00667 194 8D 0 0.01024 0.00891 0.01552 0.00385 -0.00142 195 8D+1 0.00131 -0.01902 -0.00420 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-0.01170 -0.00130 -0.00051 111 6 Cu 1S -0.00250 -0.00118 0.00363 -0.00004 0.00063 112 2S -0.01415 -0.01694 0.03142 -0.00078 0.00374 113 3S 0.01709 -0.03500 0.01415 -0.00815 0.02421 114 4PX 0.00222 0.00183 -0.00052 -0.00180 -0.00169 115 4PY -0.00181 0.00049 0.00448 -0.00032 0.00014 116 4PZ -0.00173 -0.00202 0.00103 -0.00252 0.00038 117 5PX -0.00824 -0.00012 -0.00265 0.00765 -0.00516 118 5PY 0.01984 0.00284 -0.02239 0.00047 -0.00153 119 5PZ 0.00258 -0.02098 0.00100 0.00712 0.00603 120 6PX 0.00382 0.02226 0.00958 -0.00782 0.01671 121 6PY -0.04306 0.01969 -0.07514 0.00059 0.00682 122 6PZ 0.05322 0.03425 0.10928 -0.00135 0.01856 123 7D 0 0.00715 -0.00569 0.00255 0.00371 -0.00075 124 7D+1 0.01088 -0.00058 -0.00980 -0.00165 -0.00416 125 7D-1 0.00081 -0.00897 -0.00039 -0.00144 0.00010 126 7D+2 -0.00618 -0.00209 0.00013 -0.00193 0.00246 127 7D-2 -0.00486 0.00870 -0.00184 0.00160 -0.00199 128 8D 0 0.00181 -0.00265 0.00205 0.00197 -0.00061 129 8D+1 0.00415 -0.00034 -0.00470 -0.00035 -0.00154 130 8D-1 0.00063 -0.00320 -0.00051 -0.00026 -0.00002 131 8D+2 -0.00328 -0.00068 0.00096 -0.00120 0.00092 132 8D-2 -0.00179 0.00127 -0.00011 0.00087 -0.00048 133 7 Cu 1S 0.00172 -0.00026 0.00249 -0.00010 0.00028 134 2S 0.05269 0.00498 0.02572 0.00885 0.00495 135 3S 0.19660 0.00659 0.12067 0.06328 -0.03570 136 4PX 0.00724 -0.00011 0.00388 0.00159 0.00570 137 4PY -0.00375 -0.00543 0.00450 -0.00565 0.00102 138 4PZ -0.02353 0.00715 0.00628 -0.00179 0.00097 139 5PX -0.03479 0.01788 -0.00916 0.00066 -0.02359 140 5PY 0.03878 0.02062 -0.01196 0.02121 -0.00791 141 5PZ 0.10738 -0.04452 0.00303 0.02398 -0.00298 142 6PX 0.02679 0.05882 0.06519 0.00135 0.03095 143 6PY -0.00809 0.00044 -0.05971 0.00604 -0.00431 144 6PZ 0.00541 -0.05156 0.10830 0.00716 -0.00746 145 7D 0 -0.03661 0.02002 0.02031 0.00276 0.00319 146 7D+1 0.01302 -0.01261 0.02588 0.00113 0.00347 147 7D-1 -0.00994 -0.01363 -0.00248 -0.00741 0.00199 148 7D+2 -0.01580 0.00245 -0.00869 0.00648 -0.00133 149 7D-2 -0.00200 -0.00128 0.00240 0.00321 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-0.00053 0.00167 0.00101 0.00033 0.00227 134 2S 0.02378 0.05231 0.00752 -0.00293 0.02113 135 3S 0.15689 0.22613 -0.10899 -0.00557 0.09843 136 4PX -0.01880 -0.00709 0.00607 0.00461 0.00511 137 4PY 0.00863 0.00882 0.00961 0.00159 0.00351 138 4PZ -0.01120 -0.02177 0.00724 -0.00759 0.00877 139 5PX 0.06084 0.05267 -0.03075 -0.01634 -0.01607 140 5PY -0.00337 -0.03875 -0.06301 -0.02660 -0.01064 141 5PZ 0.06500 0.10798 -0.01428 0.04652 -0.00418 142 6PX 0.03119 -0.00240 -0.00214 0.00034 -0.03209 143 6PY -0.01826 0.02418 0.06160 -0.04952 0.04654 144 6PZ 0.02155 0.02034 -0.01078 0.03362 0.11616 145 7D 0 0.02660 -0.03161 0.01548 -0.02152 0.02335 146 7D+1 -0.03466 -0.01623 0.01748 0.01321 0.00154 147 7D-1 0.00664 0.01769 0.02203 0.01520 0.02573 148 7D+2 -0.02694 0.01326 0.01690 0.00392 0.00966 149 7D-2 0.02231 -0.00027 0.02270 0.00195 0.00369 150 8D 0 0.00502 -0.00626 0.00273 -0.00322 0.00592 151 8D+1 -0.00721 -0.00354 0.00374 0.00164 0.00012 152 8D-1 0.00148 0.00396 0.00213 0.00251 0.00473 153 8D+2 -0.00643 0.00285 0.00326 0.00091 0.00171 154 8D-2 0.00416 -0.00093 0.00165 -0.00068 0.00010 155 8 Cu 1S 0.00039 -0.00260 0.00219 0.00099 0.00391 156 2S 0.00302 -0.01669 0.01882 0.01263 0.03086 157 3S -0.01772 0.01741 0.05796 0.04272 0.00813 158 4PX -0.00099 -0.00216 -0.00091 -0.00064 0.00434 159 4PY -0.00511 0.00214 -0.00396 -0.00178 -0.00073 160 4PZ -0.00634 -0.00061 0.00007 0.00187 0.00227 161 5PX 0.00002 0.02032 -0.00427 0.00154 -0.02463 162 5PY 0.02317 -0.00595 -0.01116 -0.00406 -0.00275 163 5PZ 0.02285 0.00184 0.01192 0.02212 0.00167 164 6PX 0.00743 -0.03327 0.03485 -0.02847 -0.04370 165 6PY -0.01893 -0.01383 0.03891 -0.01686 -0.01443 166 6PZ -0.00823 0.04022 0.04500 -0.02698 0.07565 167 7D 0 0.00520 0.00718 -0.00178 0.00426 0.00053 168 7D+1 -0.00661 0.00153 -0.00053 0.00988 0.00060 169 7D-1 -0.00570 0.00747 -0.00837 -0.00039 -0.01201 170 7D+2 0.00071 0.00680 -0.00566 -0.00134 -0.00153 171 7D-2 0.00208 -0.00207 -0.00803 -0.00871 -0.00143 172 8D 0 0.00385 0.00191 -0.00182 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0.00183 0.00002 -0.00379 -0.01090 280 2S 0.03162 0.03748 0.00006 0.01029 0.00767 281 20 H 1S -0.03708 0.02080 0.00006 0.03758 0.02056 282 2S -0.04730 0.00078 0.00002 0.05938 -0.00477 283 21 H 1S 0.02970 -0.00154 0.00001 -0.04278 -0.01009 284 2S 0.03955 -0.00269 0.00011 -0.08049 -0.01019 246 247 248 249 250 246 5PY 0.05374 247 5PZ 0.00015 0.06342 248 14 C 1S 0.00000 -0.01917 2.07872 249 2S -0.00002 0.02562 -0.14767 0.37134 250 3S -0.00001 0.02414 -0.18667 0.29245 0.28131 251 4PX 0.00022 0.00452 -0.00204 0.01194 -0.01720 252 4PY -0.09188 -0.00005 0.00000 0.00000 -0.00005 253 4PZ 0.00010 0.01734 0.00099 -0.01004 0.03816 254 5PX 0.00005 -0.01060 -0.02153 0.06116 0.05006 255 5PY -0.03850 -0.00003 -0.00004 0.00012 0.00010 256 5PZ -0.00001 0.00921 0.01814 -0.04288 -0.01706 257 15 H 1S 0.00005 0.03020 0.01321 -0.03062 -0.06179 258 2S 0.00011 0.03087 0.01396 -0.02450 -0.04768 259 16 C 1S -0.00001 -0.01539 -0.00352 0.00787 0.00691 260 2S 0.00004 0.00739 0.00790 -0.01773 -0.01804 261 3S 0.00007 0.03718 0.00673 -0.01769 -0.00861 262 4PX -0.00015 0.04725 0.01858 -0.04627 -0.06148 263 4PY 0.10629 0.00019 0.00005 -0.00012 -0.00015 264 4PZ -0.00020 -0.01373 -0.00305 0.00773 -0.03537 265 5PX -0.00020 -0.02520 0.00470 -0.00363 -0.00427 266 5PY 0.03879 0.00000 0.00002 -0.00003 -0.00001 267 5PZ 0.00000 0.01508 -0.03390 0.04640 0.05128 268 17 H 1S -0.00010 0.01099 -0.00019 0.00115 0.01280 269 2S 0.00001 0.00618 0.00232 -0.00696 0.01493 270 18 C 1S -0.00002 -0.01227 0.01920 -0.03681 -0.01851 271 2S 0.00001 0.01446 -0.03682 0.06665 0.04450 272 3S 0.00002 0.02241 -0.01448 0.03815 0.02691 273 4PX -0.00014 -0.02325 -0.08288 0.17203 0.12399 274 4PY -0.01192 -0.00014 -0.00018 0.00038 0.00025 275 4PZ 0.00006 0.04411 -0.04968 0.10017 0.09275 276 5PX -0.00001 -0.00735 0.03585 -0.04835 -0.05052 277 5PY -0.00826 -0.00010 0.00008 -0.00009 -0.00013 278 5PZ 0.00004 0.00597 -0.00076 0.01831 0.00903 279 19 H 1S -0.00001 0.00733 -0.06514 0.13945 0.08951 280 2S 0.00003 0.01076 -0.00253 0.01062 -0.01003 281 20 H 1S 0.00005 -0.01174 -0.00745 0.01783 0.03112 282 2S 0.00000 -0.01876 -0.01530 0.03134 0.04091 283 21 H 1S -0.00002 -0.01612 0.01162 -0.02777 -0.03058 284 2S 0.00001 -0.01187 0.01337 -0.02227 -0.02340 251 252 253 254 255 251 4PX 0.58806 252 4PY 0.00023 0.49229 253 4PZ -0.01210 -0.00001 0.56689 254 5PX 0.04534 -0.00026 -0.08147 0.04930 255 5PY -0.00028 0.17485 -0.00017 -0.00003 0.06395 256 5PZ -0.02393 -0.00008 0.02648 -0.00809 -0.00002 257 15 H 1S -0.02488 -0.00006 -0.04904 -0.03084 -0.00007 258 2S -0.03657 -0.00009 -0.11209 -0.01124 -0.00001 259 16 C 1S -0.01860 -0.00003 -0.00305 -0.00484 0.00000 260 2S 0.04636 0.00008 0.00764 0.00399 -0.00001 261 3S 0.06219 0.00010 -0.03474 0.00460 -0.00001 262 4PX 0.07134 0.00018 0.01617 -0.00290 0.00004 263 4PY 0.00022 -0.01991 0.00004 0.00007 -0.02885 264 4PZ -0.01620 -0.00002 0.01915 0.04687 0.00009 265 5PX -0.00291 0.00005 -0.04702 0.02104 0.00008 266 5PY 0.00006 -0.02825 -0.00012 0.00008 -0.01740 267 5PZ -0.07341 -0.00022 0.02080 -0.00115 -0.00002 268 17 H 1S -0.00414 -0.00001 -0.00558 0.01955 0.00005 269 2S -0.00769 -0.00001 0.00326 0.01042 0.00005 270 18 C 1S 0.08348 0.00015 0.04935 -0.00726 -0.00003 271 2S -0.17051 -0.00030 -0.10490 -0.00710 0.00002 272 3S -0.14257 -0.00030 -0.07898 -0.00010 0.00001 273 4PX -0.31348 -0.00135 -0.20703 0.04263 -0.00012 274 4PY -0.00136 0.31874 -0.00040 -0.00012 0.10130 275 4PZ -0.19004 -0.00053 -0.09893 0.02465 -0.00002 276 5PX 0.01343 -0.00019 -0.06758 0.00901 -0.00005 277 5PY -0.00016 0.10231 -0.00007 -0.00005 0.03279 278 5PZ 0.02722 0.00008 0.01439 0.01132 0.00002 279 19 H 1S 0.26828 0.00060 -0.14439 0.06455 0.00014 280 2S 0.20792 0.00043 -0.08362 0.02141 0.00004 281 20 H 1S -0.03570 -0.00009 -0.02037 -0.00986 -0.00002 282 2S -0.08064 -0.00020 -0.04139 -0.00064 0.00000 283 21 H 1S 0.02082 0.00003 0.04474 -0.01758 -0.00002 284 2S 0.05952 0.00022 0.09131 -0.00933 0.00002 256 257 258 259 260 256 5PZ 0.04308 257 15 H 1S -0.01040 0.20857 258 2S -0.00176 0.12320 0.10305 259 16 C 1S -0.03397 -0.00019 0.00253 2.07872 260 2S 0.04651 0.00118 -0.00769 -0.14770 0.37151 261 3S 0.05218 0.01298 0.01505 -0.18630 0.29172 262 4PX 0.07414 0.00412 0.00753 0.00197 -0.01179 263 4PY 0.00009 0.00001 0.00005 0.00001 -0.00005 264 4PZ 0.01968 -0.00549 0.00210 0.00100 -0.00979 265 5PX 0.00163 -0.02009 -0.01141 0.02130 -0.06065 266 5PY -0.00001 -0.00004 0.00001 0.00005 -0.00015 267 5PZ 0.00128 -0.00568 -0.00845 0.01858 -0.04360 268 17 H 1S -0.00625 -0.00783 -0.01645 0.01321 -0.03085 269 2S -0.00930 -0.01705 -0.01955 0.01441 -0.02533 270 18 C 1S -0.02494 -0.00759 -0.01074 0.01922 -0.03687 271 2S 0.04196 0.01801 0.02241 -0.03690 0.06682 272 3S 0.03433 0.02481 0.02571 -0.01447 0.03822 273 4PX -0.05905 0.03382 0.06281 0.08295 -0.17207 274 4PY -0.00018 0.00006 0.00003 0.00017 -0.00035 275 4PZ 0.01922 0.02054 0.04035 -0.04973 0.10021 276 5PX 0.01951 0.01346 0.02352 -0.03617 0.04899 277 5PY 0.00002 0.00002 -0.00004 -0.00008 0.00013 278 5PZ -0.01498 0.00932 0.00548 -0.00080 0.01841 279 19 H 1S -0.03113 -0.02264 -0.00447 -0.00744 0.01779 280 2S -0.00571 -0.00366 0.00677 -0.01523 0.03110 281 20 H 1S -0.02152 0.00556 0.00343 -0.06510 0.13932 282 2S -0.02857 -0.00148 0.00435 -0.00245 0.01047 283 21 H 1S 0.01067 -0.01052 -0.01896 0.01164 -0.02777 284 2S -0.00186 -0.01495 -0.02423 0.01342 -0.02231 261 262 263 264 265 261 3S 0.27818 262 4PX 0.01867 0.58801 263 4PY 0.00006 0.00019 0.49260 264 4PZ 0.03530 0.01195 0.00004 0.56682 265 5PX -0.05012 0.04602 -0.00029 0.08213 0.05014 266 5PY -0.00009 -0.00030 0.17465 0.00019 -0.00003 267 5PZ -0.01908 0.02367 0.00007 0.02470 0.00724 268 17 H 1S -0.05951 0.02499 0.00005 -0.04915 0.02991 269 2S -0.04857 0.03706 0.00006 -0.11462 0.01011 270 18 C 1S -0.01866 -0.08345 -0.00021 0.04928 0.00698 271 2S 0.04494 0.17047 0.00044 -0.10459 0.00767 272 3S 0.02803 0.14156 0.00033 -0.07942 -0.00016 273 4PX -0.12609 -0.31345 -0.00139 0.20702 0.04262 274 4PY -0.00027 -0.00140 0.31853 0.00051 -0.00012 275 4PZ 0.09393 0.18991 0.00030 -0.09864 -0.02399 276 5PX 0.05102 0.01419 -0.00021 0.06730 0.00972 277 5PY 0.00009 -0.00022 0.10206 0.00022 -0.00004 278 5PZ 0.00953 -0.02726 -0.00005 0.01518 -0.01154 279 19 H 1S 0.03141 0.03566 0.00007 -0.02044 0.00988 280 2S 0.04113 0.08058 0.00014 -0.04181 0.00043 281 20 H 1S 0.08904 -0.26827 -0.00059 -0.14449 -0.06498 282 2S -0.01091 -0.20802 -0.00046 -0.08396 -0.02193 283 21 H 1S -0.03122 -0.02087 -0.00006 0.04466 0.01747 284 2S -0.02422 -0.05947 -0.00005 0.09143 0.00905 266 267 268 269 270 266 5PY 0.06378 267 5PZ 0.00003 0.04202 268 17 H 1S 0.00005 -0.00898 0.20930 269 2S 0.00002 -0.00126 0.12649 0.10503 270 18 C 1S 0.00000 -0.02462 -0.00757 -0.01096 2.07895 271 2S 0.00005 0.04142 0.01787 0.02303 -0.15037 272 3S 0.00000 0.03513 0.02462 0.02659 -0.17277 273 4PX -0.00011 0.05797 -0.03375 -0.06415 -0.00006 274 4PY 0.10166 0.00010 -0.00009 -0.00024 -0.00001 275 4PZ -0.00013 0.01868 0.02048 0.04117 0.00162 276 5PX -0.00006 -0.01952 -0.01402 -0.02501 -0.00027 277 5PY 0.03288 -0.00006 -0.00004 -0.00014 0.00001 278 5PZ -0.00004 -0.01450 0.00909 0.00551 0.03629 279 19 H 1S 0.00002 -0.02148 0.00560 0.00327 0.01149 280 2S 0.00000 -0.02860 -0.00118 0.00422 0.01186 281 20 H 1S -0.00014 -0.03092 -0.02257 -0.00474 0.01146 282 2S -0.00004 -0.00597 -0.00361 0.00599 0.01182 283 21 H 1S 0.00005 0.01068 -0.01052 -0.01933 -0.06454 284 2S 0.00006 -0.00182 -0.01486 -0.02488 0.00187 271 272 273 274 275 271 2S 0.37914 272 3S 0.27459 0.21723 273 4PX 0.00015 0.00038 0.57160 274 4PY 0.00004 0.00000 0.00024 0.46309 275 4PZ -0.01193 0.01608 0.00018 0.00005 0.59769 276 5PX 0.00054 -0.00009 0.00101 -0.00034 0.00084 277 5PY 0.00001 0.00000 -0.00033 0.15548 -0.00004 278 5PZ -0.08969 -0.05971 0.00028 0.00003 0.08172 279 19 H 1S -0.02707 -0.03067 -0.04791 -0.00012 0.00363 280 2S -0.01928 -0.02247 -0.12284 -0.00035 -0.00837 281 20 H 1S -0.02703 -0.02999 0.04785 0.00008 0.00372 282 2S -0.01918 -0.02188 0.12269 0.00020 -0.00822 283 21 H 1S 0.13809 0.08811 0.00000 -0.00016 -0.30708 284 2S 0.00160 -0.00836 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00057 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00006 -0.00157 0.00000 0.00000 25 3S 0.00001 0.00071 -0.01437 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00030 -0.00085 0.00000 0.00000 32 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 33 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PZ -0.00003 -0.00713 -0.00707 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Cu 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 2S 0.00000 -0.00139 0.00540 0.00000 0.00000 47 3S 0.00002 0.00417 0.01584 0.00004 0.00000 48 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000 51 5PX 0.00000 0.00041 -0.00083 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 -0.00052 0.00508 0.00000 0.00000 54 6PX 0.00002 0.00280 0.01030 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00004 56 6PZ -0.00006 -0.00687 0.00232 0.00012 0.00000 57 7D 0 0.00000 -0.00001 -0.00005 0.00000 0.00000 58 7D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 -0.00003 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 -0.00006 -0.00034 0.00000 0.00000 63 8D+1 0.00000 -0.00001 -0.00008 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 -0.00022 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Cu 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S 0.00000 -0.00083 0.00315 0.00000 0.00000 69 3S 0.00000 0.00829 0.02834 0.00004 0.00000 70 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00038 -0.00010 0.00000 0.00000 74 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 -0.00315 0.00706 -0.00001 0.00000 76 6PX 0.00003 -0.00231 0.01093 0.00000 0.00000 77 6PY 0.00000 0.00000 0.00000 0.00000 -0.00004 78 6PZ -0.00007 0.01719 0.00408 0.00012 0.00000 79 7D 0 0.00000 -0.00001 -0.00008 0.00000 0.00000 80 7D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 -0.00008 -0.00050 0.00000 0.00000 85 8D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 -0.00013 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Cu 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 90 2S 0.00000 -0.00115 0.00430 0.00000 0.00000 91 3S 0.00005 0.00688 0.01909 0.00000 0.00005 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 94 4PZ 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-0.00442 0.00000 -0.00154 0.00071 271 2S 0.01598 0.04901 0.00000 0.01779 0.00352 272 3S 0.01644 0.03742 0.00000 0.01242 -0.00009 273 4PX 0.03333 0.06681 0.00000 0.04732 0.00088 274 4PY 0.00000 0.00000 0.05519 0.00000 0.00000 275 4PZ 0.01469 0.04341 0.00000 -0.00375 -0.00379 276 5PX -0.02799 0.00029 0.00000 0.01063 0.00267 277 5PY 0.00000 0.00000 0.02936 0.00000 0.00000 278 5PZ 0.00309 -0.00431 0.00000 0.00295 -0.00271 279 19 H 1S 0.00011 0.00001 0.00000 0.00000 0.00034 280 2S 0.00135 0.00091 0.00000 0.00007 0.00006 281 20 H 1S 0.03294 0.10066 0.00000 0.02914 0.02483 282 2S -0.00762 0.06603 0.00000 0.01432 0.01179 283 21 H 1S -0.00237 -0.00039 0.00000 -0.00125 0.00240 284 2S -0.00603 -0.00489 0.00000 -0.01133 0.00252 266 267 268 269 270 266 5PY 0.06378 267 5PZ 0.00000 0.04202 268 17 H 1S 0.00000 -0.00201 0.20930 269 2S 0.00000 -0.00058 0.08640 0.10503 270 18 C 1S 0.00000 0.00147 0.00000 0.00000 2.07895 271 2S 0.00000 -0.01126 0.00000 0.00009 -0.03771 272 3S 0.00000 -0.01140 0.00008 0.00085 -0.03113 273 4PX 0.00000 0.00915 0.00000 0.00043 0.00000 274 4PY 0.02925 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00000 0.00363 0.00000 0.00036 0.00000 276 5PX 0.00000 -0.00458 0.00029 0.00213 0.00000 277 5PY 0.02207 0.00000 0.00000 0.00000 0.00000 278 5PZ 0.00000 -0.00772 0.00024 0.00061 0.00000 279 19 H 1S 0.00000 0.00011 0.00000 0.00000 0.00000 280 2S 0.00000 0.00062 0.00000 0.00000 0.00013 281 20 H 1S 0.00000 0.00635 -0.00001 -0.00013 0.00000 282 2S 0.00000 0.00173 -0.00010 0.00079 0.00013 283 21 H 1S 0.00000 -0.00221 0.00000 0.00000 -0.00212 284 2S 0.00000 0.00076 0.00000 -0.00006 0.00018 271 272 273 274 275 271 2S 0.37914 272 3S 0.21885 0.21723 273 4PX 0.00000 0.00000 0.57160 274 4PY 0.00000 0.00000 0.00000 0.46309 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.59769 276 5PX 0.00000 0.00000 0.00054 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.08377 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04403 279 19 H 1S -0.00020 -0.00231 -0.00158 0.00000 0.00001 280 2S -0.00181 -0.00556 -0.01810 0.00000 -0.00011 281 20 H 1S -0.00020 -0.00226 -0.00158 0.00000 0.00001 282 2S -0.00180 -0.00542 -0.01807 0.00000 -0.00011 283 21 H 1S 0.03748 0.03254 0.00000 0.00000 0.13049 284 2S 0.00077 -0.00584 0.00000 0.00000 0.08249 276 277 278 279 280 276 5PX 0.03814 277 5PY 0.00000 0.05382 278 5PZ 0.00000 0.00000 0.04223 279 19 H 1S 0.00078 0.00000 0.00041 0.20708 280 2S 0.00618 0.00000 0.00030 0.08245 0.09742 281 20 H 1S 0.00082 0.00000 0.00041 0.00000 0.00000 282 2S 0.00627 0.00000 0.00030 0.00000 -0.00009 283 21 H 1S 0.00000 0.00000 0.03186 -0.00001 -0.00033 284 2S 0.00000 0.00000 0.01586 -0.00038 -0.00116 281 282 283 284 281 20 H 1S 0.20712 282 2S 0.08248 0.09724 283 21 H 1S -0.00001 -0.00033 0.20814 284 2S -0.00038 -0.00118 0.08412 0.10150 Gross orbital populations: 1 1 1 Cu 1S 1.99673 2 2S 0.69715 3 3S 0.03694 4 4PX 1.99338 5 4PY 1.99493 6 4PZ 1.99540 7 5PX 0.11333 8 5PY 0.07606 9 5PZ 0.32667 10 6PX 0.04401 11 6PY 0.02050 12 6PZ 0.03113 13 7D 0 1.61667 14 7D+1 1.63973 15 7D-1 1.60911 16 7D+2 1.66806 17 7D-2 1.65551 18 8D 0 0.30863 19 8D+1 0.32089 20 8D-1 0.31490 21 8D+2 0.31420 22 8D-2 0.31462 23 2 Cu 1S 2.00417 24 2S 0.82386 25 3S 0.30652 26 4PX 1.99476 27 4PY 1.99490 28 4PZ 1.99422 29 5PX 0.05167 30 5PY 0.05310 31 5PZ 0.12307 32 6PX 0.00094 33 6PY 0.00320 34 6PZ 0.06532 35 7D 0 1.65307 36 7D+1 1.62511 37 7D-1 1.62459 38 7D+2 1.64888 39 7D-2 1.65855 40 8D 0 0.32096 41 8D+1 0.32031 42 8D-1 0.31875 43 8D+2 0.31952 44 8D-2 0.31945 45 3 Cu 1S 2.00370 46 2S 0.65145 47 3S 0.08885 48 4PX 1.99378 49 4PY 1.99495 50 4PZ 1.99470 51 5PX 0.09167 52 5PY 0.13943 53 5PZ 0.17840 54 6PX 0.01052 55 6PY 0.00561 56 6PZ -0.03336 57 7D 0 1.64284 58 7D+1 1.65961 59 7D-1 1.63509 60 7D+2 1.65579 61 7D-2 1.64102 62 8D 0 0.32101 63 8D+1 0.31786 64 8D-1 0.32250 65 8D+2 0.32069 66 8D-2 0.32023 67 4 Cu 1S 2.00331 68 2S 0.63874 69 3S -0.02494 70 4PX 1.99407 71 4PY 1.99499 72 4PZ 1.99512 73 5PX 0.09832 74 5PY 0.14117 75 5PZ 0.28258 76 6PX 0.01602 77 6PY 0.00437 78 6PZ 0.03384 79 7D 0 1.63747 80 7D+1 1.65437 81 7D-1 1.63576 82 7D+2 1.65611 83 7D-2 1.64150 84 8D 0 0.32094 85 8D+1 0.31889 86 8D-1 0.32076 87 8D+2 0.31888 88 8D-2 0.31891 89 5 Cu 1S 2.00371 90 2S 0.64173 91 3S 0.03114 92 4PX 1.99494 93 4PY 1.99393 94 4PZ 1.99493 95 5PX 0.13940 96 5PY 0.09419 97 5PZ 0.22945 98 6PX 0.00854 99 6PY 0.01343 100 6PZ -0.00879 101 7D 0 1.63967 102 7D+1 1.63627 103 7D-1 1.65762 104 7D+2 1.65582 105 7D-2 1.64125 106 8D 0 0.32079 107 8D+1 0.32135 108 8D-1 0.31776 109 8D+2 0.31978 110 8D-2 0.31960 111 6 Cu 1S 2.00338 112 2S 0.63585 113 3S 0.01574 114 4PX 1.99449 115 4PY 1.99450 116 4PZ 1.99492 117 5PX 0.12175 118 5PY 0.12304 119 5PZ 0.26369 120 6PX 0.00594 121 6PY 0.00947 122 6PZ -0.03212 123 7D 0 1.63986 124 7D+1 1.64235 125 7D-1 1.64563 126 7D+2 1.64165 127 7D-2 1.65649 128 8D 0 0.32033 129 8D+1 0.31853 130 8D-1 0.31778 131 8D+2 0.31875 132 8D-2 0.31828 133 7 Cu 1S 2.00331 134 2S 0.65286 135 3S 0.01841 136 4PX 1.99444 137 4PY 1.99446 138 4PZ 1.99480 139 5PX 0.12180 140 5PY 0.12051 141 5PZ 0.22750 142 6PX 0.01036 143 6PY 0.01075 144 6PZ 0.06965 145 7D 0 1.63762 146 7D+1 1.64539 147 7D-1 1.64286 148 7D+2 1.64248 149 7D-2 1.65767 150 8D 0 0.32134 151 8D+1 0.31874 152 8D-1 0.31831 153 8D+2 0.31873 154 8D-2 0.31864 155 8 Cu 1S 2.00338 156 2S 0.65377 157 3S 0.02908 158 4PX 1.99445 159 4PY 1.99446 160 4PZ 1.99481 161 5PX 0.12233 162 5PY 0.12065 163 5PZ 0.22359 164 6PX 0.00921 165 6PY 0.01049 166 6PZ 0.07026 167 7D 0 1.63733 168 7D+1 1.64532 169 7D-1 1.64278 170 7D+2 1.64287 171 7D-2 1.65788 172 8D 0 0.32145 173 8D+1 0.31884 174 8D-1 0.31847 175 8D+2 0.31866 176 8D-2 0.31860 177 9 Cu 1S 2.00338 178 2S 0.63687 179 3S 0.01364 180 4PX 1.99448 181 4PY 1.99448 182 4PZ 1.99490 183 5PX 0.12152 184 5PY 0.12188 185 5PZ 0.25959 186 6PX 0.00654 187 6PY 0.00950 188 6PZ -0.03203 189 7D 0 1.63996 190 7D+1 1.64225 191 7D-1 1.64592 192 7D+2 1.64165 193 7D-2 1.65656 194 8D 0 0.32038 195 8D+1 0.31853 196 8D-1 0.31778 197 8D+2 0.31870 198 8D-2 0.31835 199 10 Cu 1S 2.00367 200 2S 0.64091 201 3S 0.02571 202 4PX 1.99494 203 4PY 1.99393 204 4PZ 1.99495 205 5PX 0.14032 206 5PY 0.09421 207 5PZ 0.23309 208 6PX 0.00835 209 6PY 0.01309 210 6PZ -0.00953 211 7D 0 1.63968 212 7D+1 1.63618 213 7D-1 1.65756 214 7D+2 1.65570 215 7D-2 1.64123 216 8D 0 0.32080 217 8D+1 0.32135 218 8D-1 0.31773 219 8D+2 0.31977 220 8D-2 0.31969 221 11 N 1S 1.99873 222 2S 0.85816 223 3S 0.74566 224 4PX 0.97407 225 4PY 0.88328 226 4PZ 1.16732 227 5PX -0.06155 228 5PY 0.35957 229 5PZ 0.30606 230 12 C 1S 1.99814 231 2S 0.75844 232 3S 0.47965 233 4PX 0.91076 234 4PY 0.73353 235 4PZ 0.93915 236 5PX 0.10142 237 5PY 0.19476 238 5PZ 0.01344 239 13 C 1S 1.99814 240 2S 0.75820 241 3S 0.47914 242 4PX 0.90829 243 4PY 0.73666 244 4PZ 0.93882 245 5PX 0.09661 246 5PY 0.19801 247 5PZ 0.01294 248 14 C 1S 1.99820 249 2S 0.74588 250 3S 0.52458 251 4PX 0.95127 252 4PY 0.74785 253 4PZ 0.92383 254 5PX 0.07278 255 5PY 0.24221 256 5PZ -0.02273 257 15 H 1S 0.51309 258 2S 0.24517 259 16 C 1S 1.99820 260 2S 0.74598 261 3S 0.52397 262 4PX 0.95124 263 4PY 0.74821 264 4PZ 0.92371 265 5PX 0.07435 266 5PY 0.24171 267 5PZ -0.02295 268 17 H 1S 0.51452 269 2S 0.24904 270 18 C 1S 1.99818 271 2S 0.75453 272 3S 0.50444 273 4PX 0.93150 274 4PY 0.71158 275 4PZ 0.96056 276 5PX -0.07155 277 5PY 0.22650 278 5PZ 0.14332 279 19 H 1S 0.51343 280 2S 0.24715 281 20 H 1S 0.51350 282 2S 0.24721 283 21 H 1S 0.51507 284 2S 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.376579 -0.076845 -0.022968 0.026839 0.007410 -0.094236 2 Cu -0.076845 19.260539 0.096028 -0.071669 0.011710 -0.007990 3 Cu -0.022968 0.096028 19.200379 -0.091822 0.167162 -0.246929 4 Cu 0.026839 -0.071669 -0.091822 19.381776 0.169587 -0.035585 5 Cu 0.007410 0.011710 0.167162 0.169587 19.317668 -0.267635 6 Cu -0.094236 -0.007990 -0.246929 -0.035585 -0.267635 19.353300 7 Cu -0.096005 0.006953 -0.030065 -0.245966 -0.257328 0.199074 8 Cu -0.087894 0.008962 -0.033956 -0.257408 -0.054225 -0.088933 9 Cu -0.083979 -0.009316 -0.256437 -0.035056 -0.036525 0.172447 10 Cu 0.008296 0.006433 0.174496 0.161416 -0.090564 -0.037239 11 N 0.130394 0.000901 0.001831 -0.002091 -0.004947 0.002724 12 C -0.011136 -0.000165 0.001656 -0.001287 0.001582 0.009063 13 C -0.008624 -0.000362 -0.002191 0.002023 0.001063 -0.010582 14 C -0.007891 -0.000021 0.000740 -0.000040 -0.000072 0.005200 15 H 0.012861 -0.000124 -0.001021 -0.000280 0.001050 0.000029 16 C -0.006576 -0.000024 -0.000198 0.001150 -0.000175 -0.002773 17 H 0.015638 -0.000092 -0.000250 -0.000294 0.000691 0.001043 18 C -0.008087 0.000005 0.000064 -0.000001 0.000079 0.000882 19 H 0.006987 -0.000002 -0.000218 0.000019 -0.000009 -0.002743 20 H 0.006367 -0.000001 0.000021 -0.000140 -0.000009 0.001393 21 H 0.001421 0.000000 0.000002 0.000011 -0.000005 -0.000217 7 8 9 10 11 12 1 Cu -0.096005 -0.087894 -0.083979 0.008296 0.130394 -0.011136 2 Cu 0.006953 0.008962 -0.009316 0.006433 0.000901 -0.000165 3 Cu -0.030065 -0.033956 -0.256437 0.174496 0.001831 0.001656 4 Cu -0.245966 -0.257408 -0.035056 0.161416 -0.002091 -0.001287 5 Cu -0.257328 -0.054225 -0.036525 -0.090564 -0.004947 0.001582 6 Cu 0.199074 -0.088933 0.172447 -0.037239 0.002724 0.009063 7 Cu 19.368808 0.242706 -0.094515 -0.051119 0.005176 -0.013824 8 Cu 0.242706 19.382592 0.201188 -0.261701 0.003822 -0.013334 9 Cu -0.094515 0.201188 19.347349 -0.263434 0.001106 0.009258 10 Cu -0.051119 -0.261701 -0.263434 19.317777 -0.005252 0.001624 11 N 0.005176 0.003822 0.001106 -0.005252 6.501083 0.404059 12 C -0.013824 -0.013334 0.009258 0.001624 0.404059 5.262487 13 C 0.006983 0.007176 -0.010194 0.001077 0.386154 -0.169655 14 C -0.000451 -0.000571 0.005125 -0.000085 -0.053780 0.414683 15 H -0.000115 0.000039 0.000233 0.001060 -0.030613 0.328479 16 C 0.006904 0.006565 -0.002855 -0.000196 -0.053728 -0.027029 17 H -0.004834 -0.004707 0.001108 0.000695 -0.032106 0.007492 18 C -0.000436 -0.000443 0.000856 0.000078 -0.029234 -0.061081 19 H 0.001369 0.001339 -0.002722 -0.000008 0.002993 -0.017879 20 H -0.002707 -0.002616 0.001401 -0.000007 0.002897 0.000487 21 H 0.000054 0.000065 -0.000205 -0.000004 -0.000097 0.003820 13 14 15 16 17 18 1 Cu -0.008624 -0.007891 0.012861 -0.006576 0.015638 -0.008087 2 Cu -0.000362 -0.000021 -0.000124 -0.000024 -0.000092 0.000005 3 Cu -0.002191 0.000740 -0.001021 -0.000198 -0.000250 0.000064 4 Cu 0.002023 -0.000040 -0.000280 0.001150 -0.000294 -0.000001 5 Cu 0.001063 -0.000072 0.001050 -0.000175 0.000691 0.000079 6 Cu -0.010582 0.005200 0.000029 -0.002773 0.001043 0.000882 7 Cu 0.006983 -0.000451 -0.000115 0.006904 -0.004834 -0.000436 8 Cu 0.007176 -0.000571 0.000039 0.006565 -0.004707 -0.000443 9 Cu -0.010194 0.005125 0.000233 -0.002855 0.001108 0.000856 10 Cu 0.001077 -0.000085 0.001060 -0.000196 0.000695 0.000078 11 N 0.386154 -0.053780 -0.030613 -0.053728 -0.032106 -0.029234 12 C -0.169655 0.414683 0.328479 -0.027029 0.007492 -0.061081 13 C 5.263783 -0.026178 0.008029 0.420705 0.332874 -0.062289 14 C -0.026178 5.125595 -0.045659 -0.046086 -0.001034 0.514175 15 H 0.008029 -0.045659 0.479933 -0.001066 -0.000086 0.004904 16 C 0.420705 -0.046086 -0.001066 5.119982 -0.045277 0.515558 17 H 0.332874 -0.001034 -0.000086 -0.045277 0.487123 0.005087 18 C -0.062289 0.514175 0.004904 0.515558 0.005087 4.998610 19 H 0.000451 0.321094 0.000667 0.003689 0.000002 -0.021868 20 H -0.017252 0.003709 0.000002 0.320793 0.000557 -0.021502 21 H 0.003830 -0.024575 -0.000063 -0.024945 -0.000064 0.323706 19 20 21 1 Cu 0.006987 0.006367 0.001421 2 Cu -0.000002 -0.000001 0.000000 3 Cu -0.000218 0.000021 0.000002 4 Cu 0.000019 -0.000140 0.000011 5 Cu -0.000009 -0.000009 -0.000005 6 Cu -0.002743 0.001393 -0.000217 7 Cu 0.001369 -0.002707 0.000054 8 Cu 0.001339 -0.002616 0.000065 9 Cu -0.002722 0.001401 -0.000205 10 Cu -0.000008 -0.000007 -0.000004 11 N 0.002993 0.002897 -0.000097 12 C -0.017879 0.000487 0.003820 13 C 0.000451 -0.017252 0.003830 14 C 0.321094 0.003709 -0.024575 15 H 0.000667 0.000002 -0.000063 16 C 0.003689 0.320793 -0.024945 17 H 0.000002 0.000557 -0.000064 18 C -0.021868 -0.021502 0.323706 19 H 0.469391 -0.000091 -0.001880 20 H -0.000091 0.469307 -0.001905 21 H -0.001880 -0.001905 0.477885 Mulliken atomic charges: 1 1 Cu -0.088554 2 Cu -0.224917 3 Cu 0.043675 4 Cu -0.001180 5 Cu 0.033489 6 Cu 0.049707 7 Cu -0.040662 8 Cu -0.048669 9 Cu 0.055165 10 Cu 0.036658 11 N -0.231291 12 C -0.129297 13 C -0.126819 14 C -0.183878 15 H 0.241738 16 C -0.184419 17 H 0.236434 18 C -0.159063 19 H 0.239419 20 H 0.239297 21 H 0.243167 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.088554 2 Cu -0.224917 3 Cu 0.043675 4 Cu -0.001180 5 Cu 0.033489 6 Cu 0.049707 7 Cu -0.040662 8 Cu -0.048669 9 Cu 0.055165 10 Cu 0.036658 11 N -0.231291 12 C 0.112441 13 C 0.109615 14 C 0.055541 15 H 0.000000 16 C 0.054878 17 H 0.000000 18 C 0.084105 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12029.6732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0474 Y= -0.0014 Z= -10.3264 Tot= 10.3265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.2327 YY= -171.4749 ZZ= -168.2160 XY= 0.0221 XZ= 2.4560 YZ= -0.1027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7418 YY= -4.5004 ZZ= -1.2414 XY= 0.0221 XZ= 2.4560 YZ= -0.1027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.3897 YYY= -0.3722 ZZZ= -1162.7287 XYY= -17.3659 XXY= -0.1406 XXZ= -314.7175 XZZ= -1.4620 YZZ= -0.8973 YYZ= -279.3360 XYZ= 0.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.7016 YYYY= -1208.4207 ZZZZ=-12823.8663 XXXY= 3.1563 XXXZ= -138.3151 YYYX= 2.8904 YYYZ= -1.9203 ZZZX= -55.4373 ZZZY= -6.2513 XXYY= -452.9694 XXZZ= -2201.7788 YYZZ= -2296.8777 XXYZ= -0.5975 YYXZ= -47.5874 ZZXY= 1.4791 N-N= 3.735643992171D+03 E-N=-1.285423884688D+04 KE= 1.521083275152D+03 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.22567 9.62945 113 O -0.21031 5.69609 114 O -0.18855 3.35745 115 O -0.18746 3.31934 116 O -0.12687 1.78535 117 V -0.08643 1.34255 118 V -0.08127 1.22924 119 V -0.07180 1.64164 120 V -0.06428 1.01654 121 V -0.06314 0.88698 Total kinetic energy from orbitals= 1.521083275152D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 16:39:59 2008, MaxMem= 1009254400 cpu: 11.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6787 LenP2D= 26639. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 16:40:24 2008, MaxMem= 1009254400 cpu: 42.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 16:40:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 16:43:17 2008, MaxMem= 1009254400 cpu: 591.0 (Enter /share/apps//g03/l716.exe) Dipole = 1.86505734D-02-5.37780941D-04-4.06270695D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.006281281 -0.000033289 0.031447241 2 29 0.005475379 0.000022909 0.010021730 3 29 0.000639438 0.000622739 0.000150951 4 29 -0.007519898 -0.001316022 -0.004640265 5 29 -0.000963288 -0.001517001 0.000103783 6 29 -0.001059164 0.002232274 0.000535051 7 29 0.000156466 0.001227143 0.002304405 8 29 0.000639801 -0.001213890 0.001215887 9 29 -0.001810479 -0.002213335 0.000652312 10 29 0.001165222 0.002040408 0.000302969 11 7 -0.002474411 0.000180623 -0.033485957 12 6 0.031598744 0.000074302 -0.000611885 13 6 -0.031424296 -0.000037829 -0.001775433 14 6 0.013462927 0.000043549 0.004403854 15 1 -0.009024826 -0.000017780 -0.006826750 16 6 -0.014116465 -0.000043282 0.004485829 17 1 0.008850572 0.000007603 -0.007559124 18 6 0.000140291 -0.000105772 -0.019896055 19 1 -0.006615060 -0.000027238 0.005425955 20 1 0.006631591 0.000010365 0.005344057 21 1 -0.000033825 0.000063523 0.008401445 ------------------------------------------------------------------- Cartesian Forces: Max 0.033485957 RMS 0.009500399 Leave Link 716 at Tue Jul 29 16:43:32 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042093729 RMS 0.003985744 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02056 0.02063 0.02097 0.02114 0.02141 Eigenvalues --- 0.02177 0.02208 0.02347 0.03069 0.03811 Eigenvalues --- 0.05499 0.05652 0.05802 0.05956 0.06106 Eigenvalues --- 0.06344 0.06769 0.06962 0.07130 0.07433 Eigenvalues --- 0.07971 0.08053 0.08159 0.08196 0.08341 Eigenvalues --- 0.09096 0.09364 0.09560 0.10479 0.10752 Eigenvalues --- 0.12578 0.13137 0.13652 0.13718 0.14870 Eigenvalues --- 0.14899 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19799 0.22000 0.22000 0.23491 Eigenvalues --- 0.25000 0.33172 0.33180 0.33764 0.33967 Eigenvalues --- 0.33968 0.40936 0.43654 0.44501 0.46000 Eigenvalues --- 0.53435 0.547741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33738710D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03623227 RMS(Int)= 0.00007999 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89608 0.00160 0.00000 0.01396 0.01400 4.91007 R2 4.86413 0.00357 0.00000 0.03419 0.03421 4.89834 R3 4.90496 0.00317 0.00000 0.03078 0.03081 4.93577 R4 4.89533 0.00158 0.00000 0.01350 0.01353 4.90886 R5 3.53379 0.04209 0.00000 0.19916 0.19916 3.73295 R6 5.31881 0.00066 0.00000 0.00702 0.00703 5.32584 R7 4.51818 0.00618 0.00000 0.05304 0.05306 4.57124 R8 4.91461 0.00226 0.00000 0.02110 0.02113 4.93574 R9 4.90093 0.00237 0.00000 0.02179 0.02180 4.92273 R10 4.58973 0.00002 0.00000 0.00574 0.00571 4.59544 R11 4.79794 0.00087 0.00000 0.00691 0.00692 4.80485 R12 4.79965 0.00071 0.00000 0.00593 0.00595 4.80560 R13 4.61912 -0.00070 0.00000 -0.00097 -0.00100 4.61812 R14 4.62083 0.00028 0.00000 0.00314 0.00312 4.62395 R15 4.80387 0.00020 0.00000 0.00081 0.00080 4.80467 R16 4.77943 0.00071 0.00000 0.00577 0.00577 4.78520 R17 4.57249 0.00135 0.00000 0.01273 0.01272 4.58522 R18 4.79152 0.00118 0.00000 0.01149 0.01150 4.80302 R19 4.80966 0.00085 0.00000 0.00637 0.00637 4.81602 R20 4.57937 -0.00113 0.00000 -0.00361 -0.00362 4.57575 R21 4.60606 -0.00232 0.00000 -0.01182 -0.01186 4.59420 R22 4.60705 -0.00156 0.00000 -0.00966 -0.00972 4.59733 R23 4.60122 -0.00138 0.00000 -0.00606 -0.00607 4.59514 R24 4.77654 0.00135 0.00000 0.01094 0.01094 4.78747 R25 4.80976 0.00091 0.00000 0.00892 0.00894 4.81870 R26 2.54585 0.01748 0.00000 0.03154 0.03153 2.57738 R27 2.54622 0.01885 0.00000 0.03401 0.03400 2.58022 R28 2.65861 -0.00415 0.00000 -0.00906 -0.00906 2.64955 R29 2.08736 -0.01129 0.00000 -0.03270 -0.03270 2.05466 R30 2.65877 -0.00430 0.00000 -0.00928 -0.00928 2.64950 R31 2.08750 -0.01154 0.00000 -0.03343 -0.03343 2.05407 R32 2.63821 0.01246 0.00000 0.02511 0.02512 2.66333 R33 2.07384 -0.00840 0.00000 -0.02378 -0.02378 2.05005 R34 2.63801 0.01247 0.00000 0.02516 0.02517 2.66318 R35 2.07385 -0.00837 0.00000 -0.02371 -0.02371 2.05015 R36 2.07731 -0.00840 0.00000 -0.02394 -0.02394 2.05337 A1 1.45601 -0.00153 0.00000 -0.01148 -0.01142 1.44458 A2 2.37460 0.00111 0.00000 0.01011 0.01006 2.38466 A3 1.45354 -0.00151 0.00000 -0.01137 -0.01131 1.44223 A4 2.45240 0.00047 0.00000 0.00215 0.00211 2.45451 A5 2.45083 0.00045 0.00000 0.00182 0.00179 2.45261 A6 2.37547 0.00108 0.00000 0.00972 0.00966 2.38514 A7 1.44439 -0.00078 0.00000 -0.00637 -0.00634 1.43805 A8 1.44264 -0.00100 0.00000 -0.00732 -0.00730 1.43534 A9 2.02539 0.00076 0.00000 0.00635 0.00635 2.03174 A10 2.02349 0.00082 0.00000 0.00677 0.00677 2.03026 A11 1.76985 -0.00035 0.00000 -0.00206 -0.00206 1.76779 A12 1.56170 -0.00004 0.00000 -0.00061 -0.00062 1.56108 A13 1.76683 -0.00026 0.00000 -0.00126 -0.00127 1.76556 A14 2.17603 -0.00024 0.00000 -0.00201 -0.00203 2.17399 A15 2.18030 -0.00041 0.00000 -0.00357 -0.00358 2.17672 A16 1.77248 -0.00038 0.00000 -0.00221 -0.00221 1.77027 A17 1.56503 -0.00054 0.00000 -0.00301 -0.00302 1.56201 A18 1.76887 -0.00039 0.00000 -0.00237 -0.00238 1.76649 A19 2.17121 0.00012 0.00000 -0.00004 -0.00006 2.17115 A20 2.02879 0.00095 0.00000 0.00763 0.00760 2.03640 A21 1.57615 0.00033 0.00000 0.00210 0.00211 1.57826 A22 1.76876 -0.00017 0.00000 -0.00176 -0.00176 1.76700 A23 1.76888 -0.00027 0.00000 -0.00182 -0.00181 1.76708 A24 2.10183 0.00103 0.00000 0.00709 0.00706 2.10889 A25 2.10227 0.00115 0.00000 0.00880 0.00878 2.11105 A26 1.77452 0.00012 0.00000 0.00049 0.00048 1.77500 A27 1.76781 0.00013 0.00000 0.00099 0.00098 1.76878 A28 1.56762 0.00010 0.00000 0.00033 0.00033 1.56796 A29 2.10437 0.00098 0.00000 0.00737 0.00734 2.11171 A30 2.10732 0.00056 0.00000 0.00333 0.00329 2.11061 A31 1.77628 0.00034 0.00000 0.00274 0.00275 1.77903 A32 1.76806 0.00005 0.00000 0.00092 0.00092 1.76898 A33 1.57870 -0.00016 0.00000 -0.00086 -0.00086 1.57784 A34 2.09838 0.00094 0.00000 0.00677 0.00674 2.10511 A35 2.10423 0.00055 0.00000 0.00310 0.00305 2.10728 A36 1.77386 0.00036 0.00000 0.00284 0.00284 1.77671 A37 1.56269 -0.00001 0.00000 0.00038 0.00039 1.56308 A38 1.76722 0.00006 0.00000 0.00071 0.00070 1.76792 A39 2.10148 0.00110 0.00000 0.00760 0.00757 2.10906 A40 2.09580 0.00128 0.00000 0.01003 0.01001 2.10581 A41 1.77326 0.00014 0.00000 0.00074 0.00074 1.77400 A42 1.57414 0.00006 0.00000 0.00014 0.00014 1.57429 A43 1.76706 0.00014 0.00000 0.00097 0.00097 1.76802 A44 2.03942 0.00080 0.00000 0.00641 0.00638 2.04580 A45 2.16786 0.00020 0.00000 0.00085 0.00083 2.16869 A46 1.58028 0.00025 0.00000 0.00149 0.00149 1.58178 A47 1.77476 -0.00020 0.00000 -0.00189 -0.00188 1.77288 A48 1.77321 -0.00039 0.00000 -0.00284 -0.00284 1.77038 A49 2.11874 -0.00414 0.00000 -0.01786 -0.01785 2.10089 A50 2.11874 -0.00051 0.00000 -0.00409 -0.00408 2.11466 A51 2.04571 0.00465 0.00000 0.02195 0.02193 2.06764 A52 2.15518 -0.00483 0.00000 -0.01819 -0.01820 2.13698 A53 2.01970 0.00329 0.00000 0.01411 0.01412 2.03381 A54 2.10831 0.00155 0.00000 0.00408 0.00409 2.11239 A55 2.15543 -0.00474 0.00000 -0.01750 -0.01751 2.13792 A56 2.01951 0.00398 0.00000 0.01802 0.01802 2.03754 A57 2.10824 0.00076 0.00000 -0.00052 -0.00052 2.10773 A58 2.06865 0.00177 0.00000 0.00572 0.00573 2.07439 A59 2.10074 -0.00259 0.00000 -0.01269 -0.01269 2.08805 A60 2.11379 0.00082 0.00000 0.00696 0.00696 2.12075 A61 2.06831 0.00143 0.00000 0.00458 0.00459 2.07290 A62 2.10071 -0.00234 0.00000 -0.01168 -0.01168 2.08903 A63 2.11417 0.00091 0.00000 0.00709 0.00709 2.12125 A64 2.07309 0.00172 0.00000 0.00344 0.00346 2.07655 A65 2.10485 -0.00083 0.00000 -0.00151 -0.00152 2.10332 A66 2.10525 -0.00090 0.00000 -0.00192 -0.00193 2.10332 D1 -0.58910 -0.00058 0.00000 -0.00611 -0.00613 -0.59523 D2 0.58795 0.00000 0.00000 -0.00077 -0.00075 0.58720 D3 2.49565 -0.00007 0.00000 0.00096 0.00095 2.49661 D4 -2.61048 0.00051 0.00000 0.00630 0.00633 -2.60415 D5 0.59896 0.00019 0.00000 -0.00027 -0.00025 0.59871 D6 -0.58678 -0.00036 0.00000 -0.00446 -0.00444 -0.59122 D7 -2.60506 0.00083 0.00000 0.00872 0.00869 -2.59637 D8 2.49238 0.00028 0.00000 0.00452 0.00450 2.49688 D9 -0.59567 -0.00026 0.00000 -0.00049 -0.00051 -0.59618 D10 0.58043 0.00042 0.00000 0.00477 0.00475 0.58517 D11 2.60784 -0.00085 0.00000 -0.00871 -0.00868 2.59916 D12 -2.49925 -0.00016 0.00000 -0.00345 -0.00342 -2.50267 D13 0.59024 0.00055 0.00000 0.00605 0.00607 0.59632 D14 -0.58987 0.00005 0.00000 0.00151 0.00148 -0.58840 D15 -2.49409 -0.00001 0.00000 -0.00176 -0.00175 -2.49584 D16 2.60897 -0.00051 0.00000 -0.00630 -0.00634 2.60263 D17 -0.74628 -0.00025 0.00000 -0.00405 -0.00410 -0.75038 D18 2.39531 -0.00027 0.00000 -0.00454 -0.00459 2.39073 D19 -2.30784 -0.00053 0.00000 -0.00707 -0.00706 -2.31490 D20 0.83375 -0.00055 0.00000 -0.00756 -0.00755 0.82620 D21 2.30661 0.00050 0.00000 0.00692 0.00691 2.31352 D22 -0.83498 0.00048 0.00000 0.00643 0.00642 -0.82856 D23 0.74426 0.00031 0.00000 0.00504 0.00509 0.74935 D24 -2.39733 0.00029 0.00000 0.00455 0.00460 -2.39273 D25 -0.56432 0.00022 0.00000 0.00086 0.00085 -0.56347 D26 0.56214 -0.00014 0.00000 -0.00003 -0.00003 0.56211 D27 0.62235 -0.00051 0.00000 -0.00383 -0.00383 0.61852 D28 -0.62847 0.00044 0.00000 0.00297 0.00299 -0.62548 D29 0.41301 0.00076 0.00000 0.00862 0.00858 0.42158 D30 -0.74747 0.00084 0.00000 0.00812 0.00811 -0.73936 D31 0.75611 -0.00092 0.00000 -0.00871 -0.00869 0.74742 D32 -0.41762 -0.00066 0.00000 -0.00770 -0.00767 -0.42529 D33 -1.05208 -0.00005 0.00000 0.00022 0.00022 -1.05186 D34 0.00645 -0.00005 0.00000 -0.00015 -0.00016 0.00630 D35 0.00605 0.00021 0.00000 0.00191 0.00191 0.00796 D36 1.06458 0.00020 0.00000 0.00153 0.00153 1.06611 D37 1.49960 0.00114 0.00000 0.01081 0.01081 1.51042 D38 0.38519 0.00022 0.00000 0.00292 0.00291 0.38810 D39 0.44586 0.00071 0.00000 0.00700 0.00702 0.45288 D40 -0.66855 -0.00021 0.00000 -0.00088 -0.00088 -0.66943 D41 -1.50296 -0.00103 0.00000 -0.00995 -0.00995 -1.51292 D42 -0.38035 -0.00017 0.00000 -0.00248 -0.00247 -0.38282 D43 -0.44133 -0.00073 0.00000 -0.00728 -0.00730 -0.44864 D44 0.68129 0.00013 0.00000 0.00018 0.00018 0.68146 D45 -0.00611 -0.00021 0.00000 -0.00192 -0.00191 -0.00802 D46 -1.06918 -0.00012 0.00000 -0.00086 -0.00086 -1.07004 D47 1.05157 -0.00001 0.00000 -0.00063 -0.00062 1.05095 D48 -0.01150 0.00008 0.00000 0.00043 0.00043 -0.01107 D49 1.05251 -0.00020 0.00000 -0.00192 -0.00191 1.05060 D50 -0.01078 -0.00036 0.00000 -0.00206 -0.00205 -0.01283 D51 -0.00611 -0.00020 0.00000 -0.00191 -0.00191 -0.00801 D52 -1.06939 -0.00036 0.00000 -0.00205 -0.00205 -1.07144 D53 -1.63058 0.00018 0.00000 0.00314 0.00315 -1.62743 D54 -0.50101 0.00037 0.00000 0.00331 0.00331 -0.49770 D55 -0.45013 -0.00059 0.00000 -0.00255 -0.00254 -0.45267 D56 0.67944 -0.00040 0.00000 -0.00238 -0.00238 0.67706 D57 1.62748 0.00008 0.00000 -0.00069 -0.00071 1.62678 D58 0.50865 -0.00020 0.00000 -0.00163 -0.00164 0.50701 D59 0.44900 0.00066 0.00000 0.00320 0.00320 0.45220 D60 -0.66983 0.00039 0.00000 0.00226 0.00227 -0.66756 D61 0.00607 0.00020 0.00000 0.00191 0.00191 0.00797 D62 1.06420 0.00045 0.00000 0.00295 0.00295 1.06715 D63 -1.05215 0.00013 0.00000 0.00121 0.00120 -1.05095 D64 0.00599 0.00037 0.00000 0.00225 0.00224 0.00823 D65 -1.42260 -0.00132 0.00000 -0.01171 -0.01170 -1.43430 D66 -0.30658 -0.00082 0.00000 -0.00852 -0.00850 -0.31508 D67 -0.42874 -0.00010 0.00000 -0.00101 -0.00101 -0.42975 D68 0.68728 0.00040 0.00000 0.00218 0.00219 0.68947 D69 1.66933 0.00025 0.00000 0.00152 0.00146 1.67079 D70 0.54577 -0.00030 0.00000 -0.00352 -0.00355 0.54221 D71 0.43254 0.00049 0.00000 0.00445 0.00442 0.43696 D72 -0.69102 -0.00006 0.00000 -0.00059 -0.00060 -0.69162 D73 -0.00137 0.00013 0.00000 0.00038 0.00038 -0.00100 D74 1.05320 0.00040 0.00000 0.00240 0.00240 1.05561 D75 -1.05960 -0.00022 0.00000 -0.00165 -0.00165 -1.06126 D76 -0.00502 0.00004 0.00000 0.00037 0.00037 -0.00465 D77 -1.06069 -0.00024 0.00000 -0.00081 -0.00080 -1.06149 D78 -0.00699 0.00014 0.00000 0.00140 0.00140 -0.00559 D79 0.00503 -0.00004 0.00000 -0.00038 -0.00038 0.00465 D80 1.05873 0.00034 0.00000 0.00183 0.00182 1.06055 D81 1.06609 0.00023 0.00000 0.00181 0.00181 1.06790 D82 0.00204 0.00002 0.00000 0.00028 0.00028 0.00232 D83 0.00503 -0.00004 0.00000 -0.00038 -0.00038 0.00465 D84 -1.05903 -0.00025 0.00000 -0.00190 -0.00191 -1.06093 D85 -0.00362 -0.00026 0.00000 -0.00162 -0.00162 -0.00524 D86 1.05562 0.00014 0.00000 0.00072 0.00072 1.05634 D87 -1.06424 -0.00036 0.00000 -0.00197 -0.00197 -1.06621 D88 -0.00500 0.00004 0.00000 0.00037 0.00037 -0.00463 D89 -1.65997 -0.00041 0.00000 -0.00295 -0.00289 -1.66286 D90 -0.42199 -0.00058 0.00000 -0.00508 -0.00506 -0.42704 D91 -0.55486 0.00030 0.00000 0.00338 0.00341 -0.55145 D92 0.68312 0.00014 0.00000 0.00125 0.00125 0.68437 D93 1.43791 0.00105 0.00000 0.00906 0.00904 1.44695 D94 0.43235 0.00007 0.00000 0.00049 0.00049 0.43283 D95 0.32156 0.00054 0.00000 0.00573 0.00572 0.32728 D96 -0.68400 -0.00045 0.00000 -0.00284 -0.00284 -0.68684 D97 3.14159 -0.00003 0.00000 -0.00071 -0.00071 3.14088 D98 0.00000 -0.00002 0.00000 -0.00048 -0.00048 -0.00048 D99 0.00000 -0.00001 0.00000 -0.00024 -0.00024 -0.00024 D100 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D101 3.14148 0.00003 0.00000 0.00081 0.00081 -3.14090 D102 0.00008 0.00001 0.00000 0.00032 0.00032 0.00040 D103 -0.00012 0.00001 0.00000 0.00034 0.00033 0.00022 D104 -3.14151 -0.00001 0.00000 -0.00015 -0.00016 3.14151 D105 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00011 D106 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D107 -3.14145 -0.00001 0.00000 -0.00028 -0.00028 3.14145 D108 -0.00010 -0.00001 0.00000 -0.00015 -0.00015 -0.00025 D109 0.00009 -0.00001 0.00000 -0.00015 -0.00015 -0.00006 D110 -3.14153 0.00000 0.00000 -0.00010 -0.00010 3.14156 D111 3.14148 0.00001 0.00000 0.00036 0.00036 -3.14135 D112 -0.00014 0.00001 0.00000 0.00041 0.00041 0.00027 D113 -0.00016 0.00001 0.00000 0.00022 0.00022 0.00005 D114 -3.14057 -0.00002 0.00000 -0.00065 -0.00065 -3.14122 D115 -3.14151 0.00000 0.00000 0.00009 0.00009 -3.14142 D116 0.00127 -0.00003 0.00000 -0.00078 -0.00078 0.00048 D117 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D118 3.14047 0.00003 0.00000 0.00074 0.00074 3.14120 D119 -3.14151 -0.00001 0.00000 -0.00018 -0.00018 3.14149 D120 -0.00110 0.00002 0.00000 0.00069 0.00069 -0.00042 Item Value Threshold Converged? Maximum Force 0.042094 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.158232 0.001800 NO RMS Displacement 0.036164 0.001200 NO Predicted change in Energy=-7.088556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 16:43:50 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.003988 0.000058 0.042050 2 29 0 0.019294 0.000173 6.121845 3 29 0 1.948824 0.000949 4.067629 4 29 0 -1.509153 0.000973 4.246908 5 29 0 0.230897 -1.717420 4.165567 6 29 0 1.319830 -1.214507 1.924746 7 29 0 -1.098280 -1.212227 2.050604 8 29 0 -1.112480 1.220500 2.063441 9 29 0 1.315260 1.216632 1.925754 10 29 0 0.208169 1.713291 4.168499 11 7 0 -0.004787 0.000547 -1.933320 12 6 0 1.168845 0.003063 -2.628144 13 6 0 -1.176300 -0.002176 -2.634636 14 6 0 1.213209 0.002666 -4.029525 15 1 0 2.082316 0.005198 -2.038445 16 6 0 -1.215138 -0.002732 -4.036151 17 1 0 -2.094552 -0.004215 -2.052989 18 6 0 0.000944 -0.000316 -4.748367 19 1 0 2.172634 0.004751 -4.535866 20 1 0 -2.172101 -0.004970 -4.547233 21 1 0 0.003890 -0.001040 -5.834961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.079814 0.000000 3 Cu 4.470758 2.818313 0.000000 4 Cu 4.468828 2.418996 3.462621 0.000000 5 Cu 4.472651 2.611882 2.431801 2.446890 0.000000 6 Cu 2.598298 4.558780 2.542620 3.856549 2.541647 7 Cu 2.592087 4.392480 3.850328 2.542522 2.548529 8 Cu 2.611896 4.386428 3.856897 2.532216 3.854214 9 Cu 2.597659 4.557025 2.543013 3.852647 3.847242 10 Cu 4.472632 2.604996 2.443802 2.426391 3.430787 11 N 1.975389 8.055201 6.310941 6.360686 6.340613 12 C 2.913217 8.825178 6.741049 7.378211 7.070665 13 C 2.925360 8.837726 7.395050 6.889589 7.152973 14 C 4.247345 10.221337 8.130500 8.712668 8.431083 15 H 2.940738 8.417032 6.107535 7.239084 6.699622 16 C 4.256524 10.232727 8.699536 8.288276 8.502902 17 H 2.965312 8.443712 7.335590 6.327038 6.856619 18 C 4.790418 10.870227 9.028622 9.121149 9.080723 19 H 5.065606 10.873072 8.606406 9.523270 9.080261 20 H 5.079065 10.891807 9.549759 8.819096 9.198900 21 H 5.877011 11.956816 10.091782 10.194772 10.149288 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421383 0.000000 8 Cu 3.444507 2.432802 0.000000 9 Cu 2.431144 3.426386 2.431645 0.000000 10 Cu 3.852560 3.840695 2.533422 2.549946 0.000000 11 N 4.256247 4.305601 4.323121 4.256036 6.341217 12 C 4.715303 5.339238 5.357011 4.715101 7.074046 13 C 5.337450 4.839605 4.854991 5.337652 7.151379 14 C 6.078340 6.617168 6.634469 6.078608 8.434687 15 H 4.216154 5.321526 5.339397 4.215546 6.704936 16 C 6.589898 6.206861 6.221886 6.590454 8.502166 17 H 5.380073 4.392189 4.405609 5.380305 6.852683 18 C 6.909715 6.993070 7.009339 6.910303 9.082395 19 H 6.629734 7.453958 7.471337 6.629953 9.085384 20 H 7.452723 6.792792 6.806290 7.453426 9.196852 21 H 7.963495 8.053812 8.069895 7.964366 10.151348 11 12 13 14 15 11 N 0.000000 12 C 1.363890 0.000000 13 C 1.365392 2.345160 0.000000 14 C 2.424375 1.402083 2.766856 0.000000 15 H 2.089754 1.087281 3.312715 2.172499 0.000000 16 C 2.426285 2.768735 1.402054 2.428362 3.855398 17 H 2.093194 3.313700 1.086969 3.853313 4.176904 18 C 2.815053 2.420609 2.419456 1.409372 3.416989 19 H 3.393291 2.155690 3.850985 1.084842 2.499053 20 H 3.395559 3.852906 2.156306 3.424675 4.939047 21 H 3.901651 3.411864 3.411002 2.173032 4.328213 16 17 18 19 20 16 C 0.000000 17 H 2.169401 0.000000 18 C 1.409296 3.414115 0.000000 19 H 3.424438 4.936966 2.182068 0.000000 20 H 1.084890 2.495450 2.182338 4.344760 0.000000 21 H 2.172959 4.325134 1.086598 2.528069 2.528477 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3199943 0.0923623 0.0907915 Leave Link 202 at Tue Jul 29 16:44:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3713.3932477144 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 16:44:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6765 LenP2D= 26467. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 16:44:34 2008, MaxMem= 1009254400 cpu: 38.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 16:44:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2371.93282872493 Leave Link 401 at Tue Jul 29 16:45:09 2008, MaxMem= 1009254400 cpu: 52.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06225836951 DIIS: error= 4.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06225836951 IErMin= 1 ErrMin= 4.57D-03 ErrMax= 4.57D-03 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.20D-04 MaxDP=4.14D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-04 CP: 1.00D+00 E= -2210.06272438364 Delta-E= -0.000466014135 Rises=F Damp=T DIIS: error= 3.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06272438364 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 9.05D-04 BMatP= 1.79D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 Coeff-Com: -0.134D+01 0.234D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.130D+01 0.230D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=2.93D-02 DE=-4.66D-04 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-04 CP: 9.99D-01 3.00D+00 E= -2210.06336073349 Delta-E= -0.000636349846 Rises=F Damp=F DIIS: error= 3.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06336073349 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 3.90D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 9.05D-04 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: -0.141D+01 0.192D+01 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D+00 0.265D+00 0.929D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=1.64D-02 DE=-6.36D-04 OVMax= 1.80D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-04 CP: 9.98D-01 3.00D+00 -1.88D-01 E= -2210.06017856601 Delta-E= 0.003182167474 Rises=F Damp=F DIIS: error= 9.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.06336073349 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 9.87D-03 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 9.05D-04 IDIUse=3 WtCom= 9.15D-02 WtEn= 9.09D-01 Coeff-Com: -0.680D+00 0.894D+00 0.614D+00 0.172D+00 Coeff-En: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.622D-01 0.818D-01 0.755D+00 0.225D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=9.22D-03 DE= 3.18D-03 OVMax= 7.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.26D-05 CP: 9.99D-01 3.00D+00 5.12D-01 4.15D-01 E= -2210.06386918163 Delta-E= -0.003690615617 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06386918163 IErMin= 5 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 9.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.178D+00 0.228D+00 0.522D+00 0.133D+00 0.296D+00 Coeff-En: 0.000D+00 0.000D+00 0.309D+00 0.000D+00 0.691D+00 Coeff: -0.175D+00 0.224D+00 0.518D+00 0.130D+00 0.303D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=4.25D-03 DE=-3.69D-03 OVMax= 4.59D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 9.99D-01 3.00D+00 6.87D-01 3.08D-01 4.34D-01 E= -2210.06412921173 Delta-E= -0.000260030096 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06412921173 IErMin= 6 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 8.28D-07 BMatP= 3.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00-0.163D+00 0.170D+00 0.343D-01 0.241D+00 0.597D+00 Coeff: 0.120D+00-0.163D+00 0.170D+00 0.343D-01 0.241D+00 0.597D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=2.16D-04 DE=-2.60D-04 OVMax= 1.00D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.72D-06 CP: 9.99D-01 3.00D+00 6.88D-01 3.05D-01 5.01D-01 CP: 9.41D-01 E= -2210.06412985096 Delta-E= -0.000000639230 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06412985096 IErMin= 7 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 8.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D+00-0.194D+00 0.165D-01-0.477D-02 0.136D+00 0.516D+00 Coeff-Com: 0.385D+00 Coeff: 0.145D+00-0.194D+00 0.165D-01-0.477D-02 0.136D+00 0.516D+00 Coeff: 0.385D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=1.76D-04 DE=-6.39D-07 OVMax= 4.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 9.99D-01 3.00D+00 6.90D-01 3.07D-01 5.10D-01 CP: 1.11D+00 7.62D-01 E= -2210.06413034834 Delta-E= -0.000000497383 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06413034834 IErMin= 8 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-01-0.885D-01-0.666D-02-0.665D-02 0.548D-01 0.236D+00 Coeff-Com: 0.216D+00 0.528D+00 Coeff: 0.666D-01-0.885D-01-0.666D-02-0.665D-02 0.548D-01 0.236D+00 Coeff: 0.216D+00 0.528D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.83D-05 DE=-4.97D-07 OVMax= 2.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 9.99D-01 3.00D+00 6.91D-01 3.07D-01 5.16D-01 CP: 1.14D+00 8.72D-01 1.00D+00 E= -2210.06413038361 Delta-E= -0.000000035268 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06413038361 IErMin= 9 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-02-0.551D-02-0.113D-01-0.408D-02-0.121D-02 0.201D-01 Coeff-Com: 0.410D-01 0.421D+00 0.535D+00 Coeff: 0.431D-02-0.551D-02-0.113D-01-0.408D-02-0.121D-02 0.201D-01 Coeff: 0.410D-01 0.421D+00 0.535D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.80D-05 DE=-3.53D-08 OVMax= 2.39D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.78D-07 CP: 9.99D-01 3.00D+00 6.91D-01 3.07D-01 5.20D-01 CP: 1.17D+00 9.11D-01 1.23D+00 1.03D+00 E= -2210.06413040460 Delta-E= -0.000000020987 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06413040460 IErMin=10 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 9.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.168D-01-0.439D-02-0.762D-03-0.124D-01-0.410D-01 Coeff-Com: -0.265D-01 0.105D+00 0.323D+00 0.653D+00 Coeff: -0.125D-01 0.168D-01-0.439D-02-0.762D-03-0.124D-01-0.410D-01 Coeff: -0.265D-01 0.105D+00 0.323D+00 0.653D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.64D-05 DE=-2.10D-08 OVMax= 1.86D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 9.99D-01 3.00D+00 6.91D-01 3.08D-01 5.21D-01 CP: 1.19D+00 9.52D-01 1.34D+00 1.28D+00 1.11D+00 E= -2210.06413041060 Delta-E= -0.000000006009 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06413041060 IErMin=11 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.138D-01-0.188D-03 0.621D-03-0.914D-02-0.407D-01 Coeff-Com: -0.347D-01-0.619D-01 0.822D-01 0.586D+00 0.474D+00 Coeff: -0.104D-01 0.138D-01-0.188D-03 0.621D-03-0.914D-02-0.407D-01 Coeff: -0.347D-01-0.619D-01 0.822D-01 0.586D+00 0.474D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=1.32D-05 DE=-6.01D-09 OVMax= 1.03D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 9.99D-01 3.00D+00 6.92D-01 3.08D-01 5.22D-01 CP: 1.20D+00 9.79D-01 1.42D+00 1.40D+00 1.39D+00 CP: 9.42D-01 E= -2210.06413041319 Delta-E= -0.000000002588 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06413041319 IErMin=12 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.433D-02 0.122D-02 0.700D-03-0.265D-02-0.181D-01 Coeff-Com: -0.171D-01-0.826D-01-0.462D-01 0.252D+00 0.364D+00 0.548D+00 Coeff: -0.327D-02 0.433D-02 0.122D-02 0.700D-03-0.265D-02-0.181D-01 Coeff: -0.171D-01-0.826D-01-0.462D-01 0.252D+00 0.364D+00 0.548D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=6.64D-06 DE=-2.59D-09 OVMax= 5.70D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 3.00D+00 6.92D-01 3.08D-01 5.22D-01 CP: 1.20D+00 9.93D-01 1.47D+00 1.47D+00 1.50D+00 CP: 1.06D+00 8.62D-01 E= -2210.06413041370 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06413041370 IErMin=13 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-03 0.815D-03 0.836D-03 0.382D-03-0.425D-03-0.616D-02 Coeff-Com: -0.618D-02-0.452D-01-0.411D-01 0.696D-01 0.165D+00 0.348D+00 Coeff-Com: 0.515D+00 Coeff: -0.623D-03 0.815D-03 0.836D-03 0.382D-03-0.425D-03-0.616D-02 Coeff: -0.618D-02-0.452D-01-0.411D-01 0.696D-01 0.165D+00 0.348D+00 Coeff: 0.515D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=1.95D-06 DE=-5.02D-10 OVMax= 1.60D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 9.99D-01 3.00D+00 6.92D-01 3.08D-01 5.23D-01 CP: 1.21D+00 9.97D-01 1.48D+00 1.50D+00 1.54D+00 CP: 1.07D+00 8.66D-01 8.61D-01 E= -2210.06413041370 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.06413041370 IErMin=14 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03-0.839D-03 0.347D-03 0.111D-03 0.566D-03 0.768D-03 Coeff-Com: 0.339D-03-0.140D-01-0.213D-01-0.177D-01 0.303D-01 0.129D+00 Coeff-Com: 0.428D+00 0.464D+00 Coeff: 0.626D-03-0.839D-03 0.347D-03 0.111D-03 0.566D-03 0.768D-03 Coeff: 0.339D-03-0.140D-01-0.213D-01-0.177D-01 0.303D-01 0.129D+00 Coeff: 0.428D+00 0.464D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.26D-08 MaxDP=7.36D-07 DE=-9.09D-12 OVMax= 7.48D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 9.99D-01 3.00D+00 6.92D-01 3.08D-01 5.23D-01 CP: 1.21D+00 9.98D-01 1.48D+00 1.51D+00 1.56D+00 CP: 1.10D+00 8.92D-01 9.71D-01 7.56D-01 E= -2210.06413041379 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.06413041379 IErMin=15 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.532D-03 0.543D-04-0.248D-05 0.363D-03 0.155D-02 Coeff-Com: 0.135D-02 0.195D-02-0.322D-02-0.231D-01-0.177D-01 0.350D-03 Coeff-Com: 0.143D+00 0.282D+00 0.613D+00 Coeff: 0.400D-03-0.532D-03 0.543D-04-0.248D-05 0.363D-03 0.155D-02 Coeff: 0.135D-02 0.195D-02-0.322D-02-0.231D-01-0.177D-01 0.350D-03 Coeff: 0.143D+00 0.282D+00 0.613D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.50D-07 DE=-8.46D-11 OVMax= 2.25D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 9.99D-01 3.00D+00 6.92D-01 3.08D-01 5.23D-01 CP: 1.21D+00 9.98D-01 1.48D+00 1.51D+00 1.57D+00 CP: 1.11D+00 9.08D-01 9.75D-01 8.83D-01 9.76D-01 E= -2210.06413041376 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2210.06413041379 IErMin=16 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.143D-03-0.139D-04-0.121D-04 0.979D-04 0.649D-03 Coeff-Com: 0.619D-03 0.275D-02 0.107D-02-0.809D-02-0.116D-01-0.198D-01 Coeff-Com: 0.165D-01 0.655D-01 0.298D+00 0.655D+00 Coeff: 0.108D-03-0.143D-03-0.139D-04-0.121D-04 0.979D-04 0.649D-03 Coeff: 0.619D-03 0.275D-02 0.107D-02-0.809D-02-0.116D-01-0.198D-01 Coeff: 0.165D-01 0.655D-01 0.298D+00 0.655D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=9.98D-08 DE= 2.91D-11 OVMax= 8.09D-07 SCF Done: E(RB+HF-LYP) = -2210.06413041 A.U. after 16 cycles Convg = 0.6046D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521073646958D+03 PE=-1.281002484723D+04 EE= 5.365493822145D+03 Leave Link 502 at Tue Jul 29 16:56:16 2008, MaxMem= 1009254400 cpu: 2577.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6765 LenP2D= 26467. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 16:56:38 2008, MaxMem= 1009254400 cpu: 43.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 16:56:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 16:59:29 2008, MaxMem= 1009254400 cpu: 593.5 (Enter /share/apps//g03/l716.exe) Dipole = 1.02853634D-02-4.17783109D-04-4.05179432D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005164201 -0.000018302 0.008578912 2 29 0.004584739 0.000019280 0.007169481 3 29 0.000141080 0.000483869 -0.000021988 4 29 -0.005658464 -0.001043107 -0.003514598 5 29 -0.000931357 -0.000786819 -0.000023493 6 29 -0.001063940 0.001811165 0.000443984 7 29 0.000263492 0.001100234 0.001780622 8 29 0.000697241 -0.001085833 0.000902738 9 29 -0.001747342 -0.001801931 0.000554214 10 29 0.000768763 0.001218010 0.000151672 11 7 -0.003014711 0.000145019 -0.017150303 12 6 -0.000157084 -0.000021038 0.001343686 13 6 0.000776067 -0.000020086 0.000657342 14 6 -0.002366861 -0.000002316 -0.000586977 15 1 -0.001149116 0.000005137 0.000648477 16 6 0.002301377 0.000002098 -0.000363550 17 1 0.001150801 0.000008994 0.000766456 18 6 0.000190260 -0.000021233 -0.000188587 19 1 0.000149097 -0.000006279 -0.000582452 20 1 -0.000117682 -0.000004432 -0.000559030 21 1 0.000019439 0.000017569 -0.000006608 ------------------------------------------------------------------- Cartesian Forces: Max 0.017150303 RMS 0.002986824 Leave Link 716 at Tue Jul 29 16:59:41 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016031030 RMS 0.001276386 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.18D+00 RLast= 2.45D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02178 0.02209 0.02348 0.03057 0.03811 Eigenvalues --- 0.05479 0.05639 0.05745 0.05912 0.06071 Eigenvalues --- 0.06343 0.06775 0.06967 0.07103 0.07391 Eigenvalues --- 0.07932 0.08031 0.08057 0.08160 0.08211 Eigenvalues --- 0.09076 0.09183 0.09367 0.10282 0.10511 Eigenvalues --- 0.12200 0.12579 0.13617 0.13677 0.14777 Eigenvalues --- 0.14868 0.15409 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16648 0.21992 0.22001 0.23837 Eigenvalues --- 0.24986 0.33176 0.33366 0.33815 0.33968 Eigenvalues --- 0.34791 0.41038 0.43994 0.44788 0.46004 Eigenvalues --- 0.54813 0.589941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.33878735D-03. Quartic linear search produced a step of 0.49895. Iteration 1 RMS(Cart)= 0.03340427 RMS(Int)= 0.00010457 Iteration 2 RMS(Cart)= 0.00009907 RMS(Int)= 0.00005666 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91007 0.00094 0.00698 0.00880 0.01588 4.92595 R2 4.89834 0.00261 0.01707 0.03406 0.05118 4.94951 R3 4.93577 0.00230 0.01537 0.03053 0.04596 4.98172 R4 4.90886 0.00091 0.00675 0.00826 0.01512 4.92398 R5 3.73295 0.01603 0.09937 0.05914 0.15851 3.89145 R6 5.32584 0.00026 0.00351 0.00176 0.00528 5.33112 R7 4.57124 0.00469 0.02647 0.05335 0.07986 4.65110 R8 4.93574 0.00157 0.01054 0.01857 0.02921 4.96495 R9 4.92273 0.00164 0.01088 0.01920 0.03011 4.95284 R10 4.59544 -0.00008 0.00285 0.00600 0.00876 4.60420 R11 4.80485 0.00053 0.00345 0.00437 0.00783 4.81268 R12 4.80560 0.00040 0.00297 0.00356 0.00656 4.81216 R13 4.61812 -0.00065 -0.00050 -0.00116 -0.00173 4.61639 R14 4.62395 0.00010 0.00156 0.00072 0.00221 4.62616 R15 4.80467 0.00009 0.00040 -0.00045 -0.00008 4.80459 R16 4.78520 0.00050 0.00288 0.00499 0.00786 4.79305 R17 4.58522 0.00095 0.00635 0.01104 0.01737 4.60258 R18 4.80302 0.00079 0.00574 0.00987 0.01563 4.81865 R19 4.81602 0.00049 0.00318 0.00360 0.00677 4.82279 R20 4.57575 -0.00094 -0.00180 -0.00398 -0.00578 4.56998 R21 4.59420 -0.00182 -0.00592 -0.01043 -0.01650 4.57770 R22 4.59733 -0.00126 -0.00485 -0.01105 -0.01608 4.58125 R23 4.59514 -0.00118 -0.00303 -0.00717 -0.01020 4.58495 R24 4.78747 0.00089 0.00546 0.00865 0.01407 4.80155 R25 4.81870 0.00057 0.00446 0.00702 0.01151 4.83021 R26 2.57738 -0.00190 0.01573 -0.01583 -0.00011 2.57727 R27 2.58022 -0.00230 0.01696 -0.01773 -0.00078 2.57944 R28 2.64955 0.00114 -0.00452 0.00685 0.00233 2.65188 R29 2.05466 -0.00061 -0.01631 0.00786 -0.00846 2.04621 R30 2.64950 0.00111 -0.00463 0.00679 0.00216 2.65166 R31 2.05407 -0.00056 -0.01668 0.00833 -0.00835 2.04573 R32 2.66333 -0.00156 0.01253 -0.01324 -0.00071 2.66262 R33 2.05005 0.00040 -0.01187 0.00949 -0.00238 2.04768 R34 2.66318 -0.00128 0.01256 -0.01236 0.00020 2.66339 R35 2.05015 0.00037 -0.01183 0.00932 -0.00251 2.04763 R36 2.05337 0.00001 -0.01194 0.00781 -0.00414 2.04924 A1 1.44458 -0.00111 -0.00570 -0.01048 -0.01605 1.42853 A2 2.38466 0.00083 0.00502 0.01059 0.01545 2.40012 A3 1.44223 -0.00110 -0.00564 -0.01040 -0.01592 1.42631 A4 2.45451 0.00032 0.00105 0.00073 0.00168 2.45619 A5 2.45261 0.00031 0.00089 0.00041 0.00122 2.45383 A6 2.38514 0.00081 0.00482 0.01023 0.01490 2.40003 A7 1.43805 -0.00057 -0.00316 -0.00575 -0.00887 1.42918 A8 1.43534 -0.00075 -0.00364 -0.00668 -0.01031 1.42503 A9 2.03174 0.00060 0.00317 0.00676 0.00993 2.04167 A10 2.03026 0.00064 0.00338 0.00710 0.01049 2.04075 A11 1.76779 -0.00026 -0.00103 -0.00181 -0.00285 1.76494 A12 1.56108 -0.00005 -0.00031 -0.00103 -0.00138 1.55970 A13 1.76556 -0.00018 -0.00063 -0.00087 -0.00152 1.76404 A14 2.17399 -0.00024 -0.00101 -0.00295 -0.00404 2.16996 A15 2.17672 -0.00037 -0.00179 -0.00458 -0.00639 2.17032 A16 1.77027 -0.00032 -0.00110 -0.00231 -0.00343 1.76684 A17 1.56201 -0.00043 -0.00151 -0.00251 -0.00406 1.55795 A18 1.76649 -0.00032 -0.00119 -0.00247 -0.00369 1.76280 A19 2.17115 0.00007 -0.00003 -0.00090 -0.00100 2.17015 A20 2.03640 0.00075 0.00379 0.00826 0.01197 2.04837 A21 1.57826 0.00027 0.00106 0.00210 0.00320 1.58146 A22 1.76700 -0.00013 -0.00088 -0.00197 -0.00282 1.76418 A23 1.76708 -0.00018 -0.00090 -0.00118 -0.00205 1.76502 A24 2.10889 0.00075 0.00352 0.00621 0.00966 2.11855 A25 2.11105 0.00087 0.00438 0.00893 0.01324 2.12429 A26 1.77500 0.00009 0.00024 0.00038 0.00060 1.77560 A27 1.76878 0.00008 0.00049 0.00074 0.00120 1.76999 A28 1.56796 0.00007 0.00017 -0.00006 0.00010 1.56805 A29 2.11171 0.00072 0.00366 0.00703 0.01062 2.12233 A30 2.11061 0.00037 0.00164 0.00198 0.00353 2.11414 A31 1.77903 0.00027 0.00137 0.00276 0.00416 1.78319 A32 1.76898 0.00003 0.00046 0.00106 0.00151 1.77049 A33 1.57784 -0.00012 -0.00043 -0.00062 -0.00104 1.57680 A34 2.10511 0.00069 0.00336 0.00631 0.00958 2.11470 A35 2.10728 0.00036 0.00152 0.00174 0.00316 2.11044 A36 1.77671 0.00029 0.00142 0.00286 0.00430 1.78100 A37 1.56308 0.00000 0.00019 0.00075 0.00095 1.56403 A38 1.76792 0.00004 0.00035 0.00079 0.00112 1.76904 A39 2.10906 0.00081 0.00378 0.00670 0.01040 2.11946 A40 2.10581 0.00098 0.00499 0.01041 0.01535 2.12116 A41 1.77400 0.00011 0.00037 0.00076 0.00111 1.77511 A42 1.57429 0.00005 0.00007 -0.00006 0.00000 1.57429 A43 1.76802 0.00011 0.00048 0.00079 0.00125 1.76928 A44 2.04580 0.00063 0.00318 0.00698 0.01010 2.05590 A45 2.16869 0.00013 0.00042 0.00009 0.00046 2.16915 A46 1.58178 0.00021 0.00075 0.00141 0.00219 1.58396 A47 1.77288 -0.00016 -0.00094 -0.00212 -0.00303 1.76985 A48 1.77038 -0.00028 -0.00142 -0.00236 -0.00375 1.76662 A49 2.10089 -0.00108 -0.00890 -0.00050 -0.00940 2.09149 A50 2.11466 0.00120 -0.00204 0.00868 0.00665 2.12130 A51 2.06764 -0.00013 0.01094 -0.00818 0.00275 2.07039 A52 2.13698 0.00011 -0.00908 0.00606 -0.00302 2.13395 A53 2.03381 -0.00125 0.00704 -0.01554 -0.00849 2.02532 A54 2.11239 0.00115 0.00204 0.00948 0.01152 2.12391 A55 2.13792 0.00002 -0.00874 0.00519 -0.00355 2.13437 A56 2.03754 -0.00131 0.00899 -0.01725 -0.00825 2.02929 A57 2.10773 0.00129 -0.00026 0.01206 0.01180 2.11953 A58 2.07439 0.00040 0.00286 0.00126 0.00412 2.07851 A59 2.08805 0.00026 -0.00633 0.00646 0.00012 2.08817 A60 2.12075 -0.00066 0.00347 -0.00771 -0.00424 2.11651 A61 2.07290 0.00052 0.00229 0.00235 0.00465 2.07755 A62 2.08903 0.00019 -0.00583 0.00568 -0.00016 2.08887 A63 2.12125 -0.00071 0.00354 -0.00803 -0.00449 2.11676 A64 2.07655 -0.00093 0.00172 -0.00668 -0.00495 2.07160 A65 2.10332 0.00045 -0.00076 0.00312 0.00235 2.10568 A66 2.10332 0.00048 -0.00096 0.00356 0.00259 2.10591 D1 -0.59523 -0.00048 -0.00306 -0.00774 -0.01083 -0.60606 D2 0.58720 -0.00003 -0.00037 -0.00190 -0.00220 0.58500 D3 2.49661 -0.00005 0.00048 0.00171 0.00221 2.49882 D4 -2.60415 0.00040 0.00316 0.00755 0.01084 -2.59331 D5 0.59871 0.00010 -0.00012 -0.00223 -0.00231 0.59640 D6 -0.59122 -0.00029 -0.00221 -0.00565 -0.00779 -0.59901 D7 -2.59637 0.00064 0.00433 0.00949 0.01370 -2.58267 D8 2.49688 0.00025 0.00224 0.00608 0.00823 2.50511 D9 -0.59618 -0.00017 -0.00025 0.00125 0.00094 -0.59524 D10 0.58517 0.00034 0.00237 0.00578 0.00807 0.59324 D11 2.59916 -0.00066 -0.00433 -0.00953 -0.01374 2.58542 D12 -2.50267 -0.00016 -0.00171 -0.00500 -0.00662 -2.50929 D13 0.59632 0.00047 0.00303 0.00791 0.01099 0.60730 D14 -0.58840 0.00008 0.00074 0.00287 0.00353 -0.58487 D15 -2.49584 0.00000 -0.00087 -0.00244 -0.00332 -2.49916 D16 2.60263 -0.00040 -0.00316 -0.00748 -0.01078 2.59185 D17 -0.75038 -0.00024 -0.00204 -0.00584 -0.00804 -0.75842 D18 2.39073 -0.00025 -0.00229 -0.00658 -0.00903 2.38170 D19 -2.31490 -0.00044 -0.00352 -0.00900 -0.01247 -2.32737 D20 0.82620 -0.00045 -0.00377 -0.00974 -0.01345 0.81275 D21 2.31352 0.00042 0.00345 0.00899 0.01237 2.32590 D22 -0.82856 0.00040 0.00320 0.00825 0.01139 -0.81717 D23 0.74935 0.00029 0.00254 0.00724 0.00994 0.75929 D24 -2.39273 0.00027 0.00230 0.00650 0.00896 -2.38377 D25 -0.56347 0.00015 0.00042 0.00021 0.00058 -0.56289 D26 0.56211 -0.00009 -0.00001 0.00064 0.00062 0.56273 D27 0.61852 -0.00042 -0.00191 -0.00437 -0.00625 0.61227 D28 -0.62548 0.00036 0.00149 0.00348 0.00499 -0.62049 D29 0.42158 0.00065 0.00428 0.01114 0.01528 0.43687 D30 -0.73936 0.00068 0.00405 0.01003 0.01406 -0.72530 D31 0.74742 -0.00075 -0.00434 -0.01069 -0.01499 0.73244 D32 -0.42529 -0.00057 -0.00383 -0.01005 -0.01378 -0.43907 D33 -1.05186 -0.00004 0.00011 0.00041 0.00052 -1.05134 D34 0.00630 -0.00002 -0.00008 0.00039 0.00031 0.00661 D35 0.00796 0.00015 0.00095 0.00183 0.00278 0.01074 D36 1.06611 0.00017 0.00076 0.00181 0.00257 1.06868 D37 1.51042 0.00092 0.00540 0.01269 0.01813 1.52855 D38 0.38810 0.00019 0.00145 0.00393 0.00537 0.39348 D39 0.45288 0.00058 0.00350 0.00859 0.01216 0.46504 D40 -0.66943 -0.00015 -0.00044 -0.00017 -0.00060 -0.67003 D41 -1.51292 -0.00084 -0.00497 -0.01195 -0.01695 -1.52987 D42 -0.38282 -0.00015 -0.00123 -0.00347 -0.00467 -0.38749 D43 -0.44864 -0.00060 -0.00364 -0.00910 -0.01283 -0.46146 D44 0.68146 0.00009 0.00009 -0.00062 -0.00055 0.68091 D45 -0.00802 -0.00015 -0.00095 -0.00182 -0.00277 -0.01079 D46 -1.07004 -0.00010 -0.00043 -0.00110 -0.00152 -1.07156 D47 1.05095 0.00000 -0.00031 -0.00078 -0.00107 1.04987 D48 -0.01107 0.00005 0.00022 -0.00005 0.00018 -0.01090 D49 1.05060 -0.00017 -0.00095 -0.00196 -0.00291 1.04769 D50 -0.01283 -0.00028 -0.00102 -0.00157 -0.00259 -0.01542 D51 -0.00801 -0.00015 -0.00095 -0.00182 -0.00276 -0.01077 D52 -1.07144 -0.00026 -0.00102 -0.00143 -0.00244 -1.07388 D53 -1.62743 0.00023 0.00157 0.00583 0.00741 -1.62002 D54 -0.49770 0.00032 0.00165 0.00456 0.00620 -0.49150 D55 -0.45267 -0.00040 -0.00127 -0.00042 -0.00167 -0.45433 D56 0.67706 -0.00031 -0.00119 -0.00169 -0.00288 0.67419 D57 1.62678 -0.00002 -0.00035 -0.00318 -0.00358 1.62320 D58 0.50701 -0.00019 -0.00082 -0.00282 -0.00366 0.50335 D59 0.45220 0.00046 0.00160 0.00119 0.00279 0.45499 D60 -0.66756 0.00030 0.00113 0.00156 0.00271 -0.66486 D61 0.00797 0.00015 0.00095 0.00182 0.00277 0.01074 D62 1.06715 0.00033 0.00147 0.00246 0.00392 1.07107 D63 -1.05095 0.00011 0.00060 0.00122 0.00180 -1.04915 D64 0.00823 0.00029 0.00112 0.00186 0.00295 0.01118 D65 -1.43430 -0.00103 -0.00584 -0.01266 -0.01844 -1.45275 D66 -0.31508 -0.00068 -0.00424 -0.01049 -0.01468 -0.32977 D67 -0.42975 -0.00004 -0.00050 -0.00061 -0.00109 -0.43084 D68 0.68947 0.00030 0.00109 0.00156 0.00267 0.69214 D69 1.67079 0.00014 0.00073 0.00025 0.00079 1.67158 D70 0.54221 -0.00027 -0.00177 -0.00502 -0.00691 0.53530 D71 0.43696 0.00035 0.00220 0.00441 0.00653 0.44350 D72 -0.69162 -0.00005 -0.00030 -0.00085 -0.00116 -0.69278 D73 -0.00100 0.00009 0.00019 -0.00029 -0.00011 -0.00110 D74 1.05561 0.00029 0.00120 0.00192 0.00314 1.05874 D75 -1.06126 -0.00017 -0.00083 -0.00181 -0.00265 -1.06390 D76 -0.00465 0.00004 0.00019 0.00041 0.00059 -0.00406 D77 -1.06149 -0.00017 -0.00040 -0.00034 -0.00072 -1.06222 D78 -0.00559 0.00012 0.00070 0.00165 0.00234 -0.00325 D79 0.00465 -0.00004 -0.00019 -0.00041 -0.00060 0.00405 D80 1.06055 0.00025 0.00091 0.00157 0.00246 1.06302 D81 1.06790 0.00018 0.00090 0.00183 0.00274 1.07064 D82 0.00232 0.00002 0.00014 0.00027 0.00041 0.00273 D83 0.00465 -0.00004 -0.00019 -0.00041 -0.00060 0.00405 D84 -1.06093 -0.00020 -0.00095 -0.00197 -0.00292 -1.06386 D85 -0.00524 -0.00019 -0.00081 -0.00101 -0.00182 -0.00706 D86 1.05634 0.00011 0.00036 0.00078 0.00115 1.05748 D87 -1.06621 -0.00027 -0.00098 -0.00139 -0.00238 -1.06859 D88 -0.00463 0.00004 0.00018 0.00040 0.00059 -0.00404 D89 -1.66286 -0.00026 -0.00144 -0.00167 -0.00295 -1.66581 D90 -0.42704 -0.00042 -0.00252 -0.00500 -0.00745 -0.43449 D91 -0.55145 0.00028 0.00170 0.00493 0.00674 -0.54471 D92 0.68437 0.00012 0.00062 0.00160 0.00224 0.68661 D93 1.44695 0.00081 0.00451 0.00956 0.01402 1.46097 D94 0.43283 0.00002 0.00024 -0.00014 0.00009 0.43292 D95 0.32728 0.00044 0.00285 0.00720 0.01001 0.33729 D96 -0.68684 -0.00035 -0.00142 -0.00250 -0.00392 -0.69076 D97 3.14088 -0.00001 -0.00036 -0.00073 -0.00108 3.13980 D98 -0.00048 -0.00001 -0.00024 -0.00070 -0.00094 -0.00142 D99 -0.00024 0.00000 -0.00012 -0.00001 -0.00013 -0.00037 D100 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D101 -3.14090 0.00001 0.00041 0.00076 0.00117 -3.13973 D102 0.00040 0.00001 0.00016 0.00069 0.00086 0.00126 D103 0.00022 0.00000 0.00017 0.00003 0.00019 0.00041 D104 3.14151 0.00000 -0.00008 -0.00004 -0.00012 3.14140 D105 0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00008 D106 3.14159 0.00000 0.00005 0.00010 0.00014 -3.14145 D107 3.14145 0.00000 -0.00014 -0.00003 -0.00017 3.14128 D108 -0.00025 0.00000 -0.00007 0.00006 -0.00001 -0.00026 D109 -0.00006 0.00000 -0.00008 -0.00004 -0.00011 -0.00018 D110 3.14156 0.00000 -0.00005 -0.00002 -0.00007 3.14149 D111 -3.14135 0.00000 0.00018 0.00003 0.00022 -3.14113 D112 0.00027 0.00000 0.00020 0.00005 0.00026 0.00053 D113 0.00005 0.00000 0.00011 -0.00001 0.00010 0.00016 D114 -3.14122 -0.00001 -0.00032 -0.00049 -0.00082 3.14115 D115 -3.14142 0.00000 0.00004 -0.00011 -0.00007 -3.14149 D116 0.00048 -0.00001 -0.00039 -0.00059 -0.00098 -0.00050 D117 -0.00008 0.00000 -0.00007 0.00003 -0.00004 -0.00011 D118 3.14120 0.00001 0.00037 0.00051 0.00088 -3.14110 D119 3.14149 0.00000 -0.00009 0.00001 -0.00008 3.14141 D120 -0.00042 0.00001 0.00034 0.00049 0.00084 0.00042 Item Value Threshold Converged? Maximum Force 0.016031 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.164350 0.001800 NO RMS Displacement 0.033372 0.001200 NO Predicted change in Energy=-1.610117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 16:59:55 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013264 0.000178 0.070917 2 29 0 0.047080 0.000330 6.208815 3 29 0 1.949959 0.002401 4.126099 4 29 0 -1.517466 -0.001939 4.308823 5 29 0 0.227185 -1.717397 4.228943 6 29 0 1.313752 -1.209881 1.978634 7 29 0 -1.101007 -1.208462 2.109945 8 29 0 -1.113560 1.215773 2.120850 9 29 0 1.308554 1.212529 1.979291 10 29 0 0.209732 1.713564 4.232040 11 7 0 -0.008915 0.001465 -1.988230 12 6 0 1.166796 0.003722 -2.679420 13 6 0 -1.179853 -0.001602 -2.689707 14 6 0 1.211263 0.002563 -4.082029 15 1 0 2.069657 0.006109 -2.081671 16 6 0 -1.213295 -0.002992 -4.092504 17 1 0 -2.089749 -0.003508 -2.103186 18 6 0 0.002325 -0.000950 -4.805723 19 1 0 2.169539 0.004325 -4.587856 20 1 0 -2.167183 -0.005536 -4.606504 21 1 0 0.007231 -0.001498 -5.890121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.137991 0.000000 3 Cu 4.493917 2.821109 0.000000 4 Cu 4.505884 2.461256 3.472239 0.000000 5 Cu 4.503887 2.627340 2.436439 2.448057 0.000000 6 Cu 2.606702 4.578591 2.546761 3.860661 2.549919 7 Cu 2.619168 4.424932 3.852203 2.542480 2.552109 8 Cu 2.636215 4.419937 3.857258 2.536374 3.852939 9 Cu 2.605659 4.577075 2.546487 3.858503 3.848995 10 Cu 4.504357 2.620929 2.442886 2.435583 3.431007 11 N 2.059267 8.197236 6.420453 6.475231 6.454724 12 C 2.982449 8.958487 6.850433 7.486043 7.181267 13 C 3.007420 8.982709 7.500064 7.006669 7.265771 14 C 4.322287 10.356485 8.241301 8.823400 8.543941 15 H 2.976982 8.533640 6.208926 7.328434 6.796251 16 C 4.340338 10.378137 8.806341 8.406831 8.617461 17 H 3.024798 8.582273 7.424505 6.437498 6.957115 18 C 4.876652 11.014629 9.141703 9.240385 9.199018 19 H 5.133586 11.003315 8.716722 9.630418 9.190920 20 H 5.160683 11.039661 9.654495 8.938971 9.312818 21 H 5.961042 12.099002 10.202886 10.312282 10.265873 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.418327 0.000000 8 Cu 3.434511 2.424292 0.000000 9 Cu 2.422415 3.418224 2.426249 0.000000 10 Cu 3.852691 3.841818 2.540870 2.556037 0.000000 11 N 4.353483 4.410400 4.424853 4.352427 6.455296 12 C 4.815797 5.436022 5.450843 4.815069 7.183857 13 C 5.428758 4.949685 4.962646 5.428243 7.265213 14 C 6.181599 6.719651 6.734418 6.181672 8.547182 15 H 4.305358 5.394250 5.409006 4.304200 6.799828 16 C 6.685900 6.319504 6.332543 6.686097 8.617981 17 H 5.449808 4.492215 4.503562 5.449204 6.954929 18 C 7.014902 7.106468 7.120606 7.015352 9.201289 19 H 6.732419 7.551679 7.566577 6.732642 9.195265 20 H 7.545290 6.906116 6.918020 7.545669 9.312619 21 H 8.067496 8.166150 8.180072 8.068144 10.268426 11 12 13 14 15 11 N 0.000000 12 C 1.363834 0.000000 13 C 1.364982 2.346678 0.000000 14 C 2.423392 1.403314 2.766950 0.000000 15 H 2.080676 1.082805 3.305916 2.176759 0.000000 16 C 2.424566 2.767975 1.403196 2.424588 3.849845 17 H 2.084013 3.307141 1.082553 3.848706 4.159473 18 C 2.817516 2.424289 2.423854 1.408998 3.419703 19 H 3.391714 2.155834 3.849861 1.083585 2.508175 20 H 3.393159 3.850864 2.156141 3.418924 4.932112 21 H 3.901925 3.413681 3.413476 2.172305 4.331045 16 17 18 19 20 16 C 0.000000 17 H 2.173834 0.000000 18 C 1.409404 3.417673 0.000000 19 H 3.418917 4.931042 2.178143 0.000000 20 H 1.083561 2.504516 2.178641 4.336773 0.000000 21 H 2.172812 4.328765 1.084409 2.524184 2.525027 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3205385 0.0902808 0.0887438 Leave Link 202 at Tue Jul 29 17:00:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3693.0357471984 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:00:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6748 LenP2D= 26324. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 297 297 297 297. Leave Link 302 at Tue Jul 29 17:00:35 2008, MaxMem= 1009254400 cpu: 25.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 17:00:46 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2364.62729498638 Leave Link 401 at Tue Jul 29 17:01:11 2008, MaxMem= 1009254400 cpu: 51.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06579009693 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06579009693 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 6.45D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.73D-04 MaxDP=2.91D-02 OVMax= 1.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2210.06598812488 Delta-E= -0.000198027950 Rises=F Damp=T DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06598812488 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.121D+01 0.221D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=2.16D-02 DE=-1.98D-04 OVMax= 6.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.70D-04 CP: 1.00D+00 3.00D+00 E= -2210.06622353601 Delta-E= -0.000235411128 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06622353601 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 5.71D-04 BMatP= 3.46D-04 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.152D+01 0.205D+01 0.473D+00 Coeff-En: 0.000D+00 0.192D-01 0.981D+00 Coeff: -0.247D+00 0.348D+00 0.898D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=1.37D-02 DE=-2.35D-04 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-04 CP: 9.99D-01 3.00D+00 -2.35D-01 E= -2210.06429238382 Delta-E= 0.001931152184 Rises=F Damp=F DIIS: error= 6.57D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.06622353601 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 6.57D-03 EMaxC= 1.00D-01 BMatC= 3.31D-03 BMatP= 3.46D-04 IDIUse=3 WtCom= 1.10D-01 WtEn= 8.90D-01 Coeff-Com: -0.715D+00 0.937D+00 0.612D+00 0.166D+00 Coeff-En: 0.000D+00 0.000D+00 0.779D+00 0.221D+00 Coeff: -0.785D-01 0.103D+00 0.760D+00 0.215D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=7.18D-03 DE= 1.93D-03 OVMax= 5.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 9.99D-01 3.00D+00 4.44D-01 4.67D-01 E= -2210.06646273138 Delta-E= -0.002170347552 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06646273138 IErMin= 5 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 3.46D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 Coeff-Com: -0.993D-01 0.121D+00 0.523D+00 0.117D+00 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.347D+00 0.000D+00 0.653D+00 Coeff: -0.977D-01 0.119D+00 0.520D+00 0.115D+00 0.344D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.79D-05 MaxDP=2.13D-03 DE=-2.17D-03 OVMax= 1.84D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 3.00D+00 6.76D-01 3.22D-01 4.47D-01 E= -2210.06662398736 Delta-E= -0.000161255980 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06662398736 IErMin= 6 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 2.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D+00-0.360D+00 0.170D+00 0.188D-01 0.325D+00 0.578D+00 Coeff: 0.268D+00-0.360D+00 0.170D+00 0.188D-01 0.325D+00 0.578D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=1.17D-04 DE=-1.61D-04 OVMax= 9.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.51D-06 CP: 1.00D+00 3.00D+00 6.78D-01 3.21D-01 5.18D-01 CP: 1.07D+00 E= -2210.06662454003 Delta-E= -0.000000552673 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06662454003 IErMin= 7 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 5.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00-0.291D+00 0.338D-01-0.911D-02 0.191D+00 0.441D+00 Coeff-Com: 0.415D+00 Coeff: 0.219D+00-0.291D+00 0.338D-01-0.911D-02 0.191D+00 0.441D+00 Coeff: 0.415D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.52D-04 DE=-5.53D-07 OVMax= 3.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 3.00D+00 6.81D-01 3.22D-01 5.51D-01 CP: 1.17D+00 8.16D-01 E= -2210.06662473114 Delta-E= -0.000000191113 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06662473114 IErMin= 8 ErrMin= 6.35D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.136D+00-0.196D-02-0.909D-02 0.804D-01 0.208D+00 Coeff-Com: 0.268D+00 0.488D+00 Coeff: 0.102D+00-0.136D+00-0.196D-02-0.909D-02 0.804D-01 0.208D+00 Coeff: 0.268D+00 0.488D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=4.37D-05 DE=-1.91D-07 OVMax= 2.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 3.00D+00 6.81D-01 3.23D-01 5.60D-01 CP: 1.19D+00 9.20D-01 1.05D+00 E= -2210.06662475622 Delta-E= -0.000000025079 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06662475622 IErMin= 9 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.232D-01-0.116D-01-0.435D-02 0.748D-02 0.370D-01 Coeff-Com: 0.790D-01 0.339D+00 0.559D+00 Coeff: 0.177D-01-0.232D-01-0.116D-01-0.435D-02 0.748D-02 0.370D-01 Coeff: 0.790D-01 0.339D+00 0.559D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.18D-05 DE=-2.51D-08 OVMax= 1.69D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 3.00D+00 6.81D-01 3.24D-01 5.60D-01 CP: 1.23D+00 9.64D-01 1.23D+00 1.01D+00 E= -2210.06662476675 Delta-E= -0.000000010529 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06662476675 IErMin=10 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.192D-01-0.644D-02-0.546D-03-0.145D-01-0.272D-01 Coeff-Com: -0.158D-01 0.813D-01 0.405D+00 0.573D+00 Coeff: -0.144D-01 0.192D-01-0.644D-02-0.546D-03-0.145D-01-0.272D-01 Coeff: -0.158D-01 0.813D-01 0.405D+00 0.573D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=1.05D-05 DE=-1.05D-08 OVMax= 1.29D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 3.00D+00 6.80D-01 3.24D-01 5.63D-01 CP: 1.25D+00 1.01D+00 1.30D+00 1.15D+00 1.02D+00 E= -2210.06662477032 Delta-E= -0.000000003568 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06662477032 IErMin=11 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.227D-01-0.125D-02 0.106D-02-0.142D-01-0.389D-01 Coeff-Com: -0.461D-01-0.628D-01 0.140D+00 0.515D+00 0.501D+00 Coeff: -0.171D-01 0.227D-01-0.125D-02 0.106D-02-0.142D-01-0.389D-01 Coeff: -0.461D-01-0.628D-01 0.140D+00 0.515D+00 0.501D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=1.00D-05 DE=-3.57D-09 OVMax= 8.07D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 3.00D+00 6.81D-01 3.24D-01 5.64D-01 CP: 1.26D+00 1.04D+00 1.38D+00 1.20D+00 1.28D+00 CP: 1.06D+00 E= -2210.06662477190 Delta-E= -0.000000001584 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06662477190 IErMin=12 ErrMin= 7.19D-07 ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-02 0.104D-01 0.585D-03 0.810D-03-0.599D-02-0.205D-01 Coeff-Com: -0.276D-01-0.615D-01-0.443D-02 0.230D+00 0.335D+00 0.551D+00 Coeff: -0.783D-02 0.104D-01 0.585D-03 0.810D-03-0.599D-02-0.205D-01 Coeff: -0.276D-01-0.615D-01-0.443D-02 0.230D+00 0.335D+00 0.551D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=4.23D-06 DE=-1.58D-09 OVMax= 3.27D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.96D-08 CP: 1.00D+00 3.00D+00 6.81D-01 3.24D-01 5.65D-01 CP: 1.26D+00 1.05D+00 1.43D+00 1.25D+00 1.32D+00 CP: 1.13D+00 9.51D-01 E= -2210.06662477206 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06662477206 IErMin=13 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.390D-02 0.606D-03 0.442D-03-0.220D-02-0.901D-02 Coeff-Com: -0.127D-01-0.351D-01-0.229D-01 0.774D-01 0.152D+00 0.398D+00 Coeff-Com: 0.452D+00 Coeff: -0.295D-02 0.390D-02 0.606D-03 0.442D-03-0.220D-02-0.901D-02 Coeff: -0.127D-01-0.351D-01-0.229D-01 0.774D-01 0.152D+00 0.398D+00 Coeff: 0.452D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=1.31D-06 DE=-1.60D-10 OVMax= 9.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 3.00D+00 6.81D-01 3.24D-01 5.65D-01 CP: 1.26D+00 1.05D+00 1.44D+00 1.27D+00 1.36D+00 CP: 1.15D+00 9.86D-01 8.23D-01 E= -2210.06662477212 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.06662477212 IErMin=13 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.896D-03 0.251D-03 0.447D-04 0.524D-03 0.363D-03 Coeff-Com: 0.147D-03-0.701D-02-0.144D-01-0.167D-01 0.258D-02 0.120D+00 Coeff-Com: 0.360D+00 0.554D+00 Coeff: 0.670D-03-0.896D-03 0.251D-03 0.447D-04 0.524D-03 0.363D-03 Coeff: 0.147D-03-0.701D-02-0.144D-01-0.167D-01 0.258D-02 0.120D+00 Coeff: 0.360D+00 0.554D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=6.62D-07 DE=-5.55D-11 OVMax= 4.91D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 3.00D+00 6.81D-01 3.24D-01 5.65D-01 CP: 1.26D+00 1.05D+00 1.44D+00 1.27D+00 1.37D+00 CP: 1.17D+00 1.00D+00 8.63D-01 8.09D-01 E= -2210.06662477211 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2210.06662477212 IErMin=15 ErrMin= 4.53D-08 ErrMax= 4.53D-08 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 6.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-03-0.836D-03 0.819D-04-0.303D-04 0.539D-03 0.125D-02 Coeff-Com: 0.138D-02 0.172D-02-0.325D-02-0.161D-01-0.184D-01 0.333D-03 Coeff-Com: 0.118D+00 0.280D+00 0.635D+00 Coeff: 0.628D-03-0.836D-03 0.819D-04-0.303D-04 0.539D-03 0.125D-02 Coeff: 0.138D-02 0.172D-02-0.325D-02-0.161D-01-0.184D-01 0.333D-03 Coeff: 0.118D+00 0.280D+00 0.635D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=2.30D-07 DE= 6.37D-12 OVMax= 1.06D-06 SCF Done: E(RB+HF-LYP) = -2210.06662477 A.U. after 15 cycles Convg = 0.9857D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521149222644D+03 PE=-1.276952945213D+04 EE= 5.345277857513D+03 Leave Link 502 at Tue Jul 29 17:11:16 2008, MaxMem= 1009254400 cpu: 2343.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6748 LenP2D= 26324. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 17:11:39 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 17:11:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 17:14:27 2008, MaxMem= 1009254400 cpu: 582.6 (Enter /share/apps//g03/l716.exe) Dipole =-1.20679157D-03-3.01498845D-04-3.99624103D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003926891 -0.000011247 -0.000809409 2 29 0.003209168 0.000019868 0.003552176 3 29 -0.000409813 0.000253228 -0.000168633 4 29 -0.003313401 -0.000626733 -0.002004026 5 29 -0.000741786 0.000102790 -0.000125190 6 29 -0.000972195 0.001228245 0.000450418 7 29 0.000365803 0.000765431 0.001232368 8 29 0.000688198 -0.000751750 0.000651728 9 29 -0.001520443 -0.001236805 0.000547535 10 29 0.000287532 0.000197969 0.000016412 11 7 -0.002152124 0.000101994 -0.006057067 12 6 -0.004772966 -0.000050124 0.000457279 13 6 0.005233643 -0.000047533 0.000142072 14 6 -0.001169943 -0.000012095 -0.000316234 15 1 0.002178117 0.000014941 0.001098656 16 6 0.001398291 0.000007441 -0.000414912 17 1 -0.002100386 0.000012819 0.001238262 18 6 -0.000123414 0.000057507 0.003551271 19 1 0.001199031 0.000006337 -0.000817832 20 1 -0.001202117 -0.000004384 -0.000836252 21 1 -0.000008086 -0.000027900 -0.001388623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057067 RMS 0.001745192 Leave Link 716 at Tue Jul 29 17:14:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003359472 RMS 0.000585612 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.55D+00 RLast= 2.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02141 Eigenvalues --- 0.02176 0.02207 0.02348 0.03056 0.03811 Eigenvalues --- 0.04124 0.05547 0.05646 0.05847 0.05974 Eigenvalues --- 0.06341 0.06628 0.06784 0.06974 0.07154 Eigenvalues --- 0.07550 0.07988 0.08061 0.08160 0.08201 Eigenvalues --- 0.08731 0.09090 0.09366 0.09990 0.10501 Eigenvalues --- 0.11805 0.12512 0.13567 0.13618 0.14732 Eigenvalues --- 0.14827 0.15958 0.16000 0.16000 0.16001 Eigenvalues --- 0.16188 0.16494 0.22001 0.22165 0.23853 Eigenvalues --- 0.24981 0.33176 0.33570 0.33845 0.33968 Eigenvalues --- 0.35949 0.41032 0.44036 0.44823 0.46004 Eigenvalues --- 0.54816 0.612201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86357570D-04. Quartic linear search produced a step of 0.65046. Iteration 1 RMS(Cart)= 0.02379465 RMS(Int)= 0.00012324 Iteration 2 RMS(Cart)= 0.00009753 RMS(Int)= 0.00009392 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92595 0.00035 0.01033 0.00071 0.01118 4.93713 R2 4.94951 0.00157 0.03329 0.01951 0.05284 5.00235 R3 4.98172 0.00138 0.02989 0.01757 0.04752 5.02924 R4 4.92398 0.00032 0.00983 0.00029 0.01028 4.93426 R5 3.89145 0.00336 0.10310 -0.00098 0.10213 3.99358 R6 5.33112 -0.00018 0.00344 -0.00686 -0.00340 5.32772 R7 4.65110 0.00272 0.05195 0.02725 0.07923 4.73033 R8 4.96495 0.00069 0.01900 0.00516 0.02430 4.98925 R9 4.95284 0.00072 0.01958 0.00531 0.02493 4.97777 R10 4.60420 -0.00023 0.00570 0.00146 0.00704 4.61125 R11 4.81268 0.00013 0.00509 -0.00098 0.00412 4.81680 R12 4.81216 0.00006 0.00427 -0.00111 0.00320 4.81537 R13 4.61639 -0.00055 -0.00113 -0.00203 -0.00325 4.61313 R14 4.62616 -0.00008 0.00144 -0.00260 -0.00124 4.62491 R15 4.80459 0.00001 -0.00005 -0.00140 -0.00149 4.80310 R16 4.79305 0.00026 0.00511 0.00167 0.00676 4.79981 R17 4.60258 0.00043 0.01130 0.00295 0.01423 4.61682 R18 4.81865 0.00032 0.01017 0.00275 0.01296 4.83161 R19 4.82279 0.00009 0.00440 -0.00160 0.00278 4.82557 R20 4.56998 -0.00071 -0.00376 -0.00378 -0.00748 4.56250 R21 4.57770 -0.00120 -0.01073 -0.00523 -0.01619 4.56151 R22 4.58125 -0.00082 -0.01046 -0.00730 -0.01804 4.56321 R23 4.58495 -0.00090 -0.00663 -0.00620 -0.01278 4.57217 R24 4.80155 0.00034 0.00915 0.00140 0.01052 4.81206 R25 4.83021 0.00018 0.00749 0.00108 0.00862 4.83883 R26 2.57727 -0.00235 -0.00007 -0.00311 -0.00317 2.57410 R27 2.57944 -0.00276 -0.00050 -0.00376 -0.00426 2.57518 R28 2.65188 0.00010 0.00151 -0.00164 -0.00013 2.65175 R29 2.04621 0.00242 -0.00550 0.01064 0.00514 2.05134 R30 2.65166 0.00016 0.00140 -0.00144 -0.00004 2.65162 R31 2.04573 0.00244 -0.00543 0.01058 0.00515 2.05088 R32 2.66262 -0.00115 -0.00046 -0.00030 -0.00076 2.66186 R33 2.04768 0.00144 -0.00155 0.00462 0.00308 2.05076 R34 2.66339 -0.00129 0.00013 -0.00114 -0.00101 2.66238 R35 2.04763 0.00146 -0.00163 0.00476 0.00312 2.05075 R36 2.04924 0.00139 -0.00269 0.00505 0.00236 2.05160 A1 1.42853 -0.00066 -0.01044 -0.00546 -0.01574 1.41279 A2 2.40012 0.00054 0.01005 0.00720 0.01700 2.41712 A3 1.42631 -0.00066 -0.01035 -0.00550 -0.01570 1.41061 A4 2.45619 0.00014 0.00109 -0.00119 -0.00025 2.45594 A5 2.45383 0.00013 0.00079 -0.00141 -0.00075 2.45308 A6 2.40003 0.00054 0.00969 0.00702 0.01646 2.41649 A7 1.42918 -0.00029 -0.00577 -0.00210 -0.00781 1.42137 A8 1.42503 -0.00044 -0.00671 -0.00280 -0.00953 1.41551 A9 2.04167 0.00038 0.00646 0.00411 0.01057 2.05224 A10 2.04075 0.00040 0.00682 0.00411 0.01094 2.05169 A11 1.76494 -0.00015 -0.00185 -0.00070 -0.00259 1.76234 A12 1.55970 -0.00005 -0.00090 -0.00100 -0.00198 1.55772 A13 1.76404 -0.00010 -0.00099 -0.00009 -0.00112 1.76292 A14 2.16996 -0.00022 -0.00263 -0.00294 -0.00568 2.16428 A15 2.17032 -0.00030 -0.00416 -0.00378 -0.00797 2.16235 A16 1.76684 -0.00023 -0.00223 -0.00156 -0.00384 1.76300 A17 1.55795 -0.00029 -0.00264 -0.00119 -0.00393 1.55402 A18 1.76280 -0.00023 -0.00240 -0.00159 -0.00406 1.75873 A19 2.17015 0.00003 -0.00065 -0.00128 -0.00204 2.16811 A20 2.04837 0.00049 0.00779 0.00518 0.01285 2.06122 A21 1.58146 0.00019 0.00208 0.00131 0.00349 1.58495 A22 1.76418 -0.00007 -0.00183 -0.00110 -0.00289 1.76129 A23 1.76502 -0.00006 -0.00134 0.00014 -0.00114 1.76388 A24 2.11855 0.00044 0.00628 0.00284 0.00903 2.12758 A25 2.12429 0.00055 0.00861 0.00536 0.01390 2.13819 A26 1.77560 0.00004 0.00039 0.00008 0.00044 1.77605 A27 1.76999 0.00003 0.00078 -0.00001 0.00074 1.77073 A28 1.56805 0.00004 0.00006 -0.00036 -0.00031 1.56774 A29 2.12233 0.00043 0.00691 0.00369 0.01050 2.13283 A30 2.11414 0.00018 0.00229 0.00003 0.00219 2.11633 A31 1.78319 0.00019 0.00270 0.00156 0.00432 1.78750 A32 1.77049 0.00000 0.00098 0.00049 0.00147 1.77196 A33 1.57680 -0.00008 -0.00068 -0.00016 -0.00083 1.57596 A34 2.11470 0.00041 0.00623 0.00326 0.00939 2.12409 A35 2.11044 0.00018 0.00205 -0.00007 0.00183 2.11228 A36 1.78100 0.00019 0.00280 0.00158 0.00441 1.78541 A37 1.56403 -0.00001 0.00062 0.00061 0.00123 1.56526 A38 1.76904 0.00000 0.00073 0.00028 0.00099 1.77003 A39 2.11946 0.00048 0.00677 0.00305 0.00971 2.12917 A40 2.12116 0.00063 0.00998 0.00640 0.01631 2.13747 A41 1.77511 0.00007 0.00072 0.00045 0.00115 1.77627 A42 1.57429 0.00005 0.00000 -0.00008 -0.00008 1.57421 A43 1.76928 0.00006 0.00082 0.00019 0.00098 1.77025 A44 2.05590 0.00042 0.00657 0.00452 0.01098 2.06688 A45 2.16915 0.00006 0.00030 -0.00074 -0.00052 2.16863 A46 1.58396 0.00015 0.00142 0.00086 0.00235 1.58632 A47 1.76985 -0.00009 -0.00197 -0.00128 -0.00321 1.76664 A48 1.76662 -0.00013 -0.00244 -0.00063 -0.00302 1.76360 A49 2.09149 -0.00073 -0.00611 -0.00312 -0.00923 2.08226 A50 2.12130 0.00044 0.00432 0.00033 0.00466 2.12596 A51 2.07039 0.00029 0.00179 0.00278 0.00457 2.07496 A52 2.13395 0.00030 -0.00197 0.00027 -0.00170 2.13226 A53 2.02532 0.00014 -0.00552 0.00699 0.00146 2.02678 A54 2.12391 -0.00044 0.00749 -0.00726 0.00023 2.12415 A55 2.13437 0.00034 -0.00231 0.00064 -0.00167 2.13270 A56 2.02929 -0.00007 -0.00537 0.00550 0.00013 2.02942 A57 2.11953 -0.00027 0.00768 -0.00614 0.00154 2.12107 A58 2.07851 -0.00069 0.00268 -0.00500 -0.00232 2.07619 A59 2.08817 0.00051 0.00008 0.00198 0.00206 2.09022 A60 2.11651 0.00018 -0.00276 0.00302 0.00026 2.11677 A61 2.07755 -0.00063 0.00302 -0.00511 -0.00209 2.07546 A62 2.08887 0.00048 -0.00010 0.00210 0.00200 2.09087 A63 2.11676 0.00015 -0.00292 0.00301 0.00009 2.11685 A64 2.07160 0.00040 -0.00322 0.00641 0.00319 2.07479 A65 2.10568 -0.00018 0.00153 -0.00297 -0.00144 2.10424 A66 2.10591 -0.00022 0.00169 -0.00345 -0.00176 2.10415 D1 -0.60606 -0.00034 -0.00705 -0.00573 -0.01283 -0.61889 D2 0.58500 -0.00006 -0.00143 -0.00215 -0.00349 0.58151 D3 2.49882 0.00002 0.00144 0.00249 0.00402 2.50284 D4 -2.59331 0.00029 0.00705 0.00607 0.01336 -2.57995 D5 0.59640 0.00002 -0.00150 -0.00290 -0.00434 0.59206 D6 -0.59901 -0.00019 -0.00506 -0.00407 -0.00900 -0.60800 D7 -2.58267 0.00045 0.00891 0.00695 0.01560 -2.56708 D8 2.50511 0.00023 0.00535 0.00578 0.01094 2.51604 D9 -0.59524 -0.00007 0.00061 0.00223 0.00277 -0.59247 D10 0.59324 0.00021 0.00525 0.00395 0.00906 0.60231 D11 2.58542 -0.00046 -0.00894 -0.00688 -0.01557 2.56985 D12 -2.50929 -0.00018 -0.00430 -0.00516 -0.00928 -2.51856 D13 0.60730 0.00035 0.00715 0.00611 0.01333 0.62063 D14 -0.58487 0.00009 0.00229 0.00279 0.00497 -0.57989 D15 -2.49916 -0.00003 -0.00216 -0.00280 -0.00505 -2.50421 D16 2.59185 -0.00030 -0.00701 -0.00612 -0.01340 2.57845 D17 -0.75842 -0.00023 -0.00523 -0.00564 -0.01118 -0.76960 D18 2.38170 -0.00024 -0.00587 -0.00620 -0.01237 2.36933 D19 -2.32737 -0.00034 -0.00811 -0.00734 -0.01530 -2.34267 D20 0.81275 -0.00035 -0.00875 -0.00790 -0.01650 0.79625 D21 2.32590 0.00032 0.00805 0.00733 0.01522 2.34111 D22 -0.81717 0.00031 0.00741 0.00676 0.01402 -0.80315 D23 0.75929 0.00026 0.00647 0.00673 0.01351 0.77280 D24 -2.38377 0.00025 0.00583 0.00617 0.01231 -2.37146 D25 -0.56289 0.00007 0.00038 -0.00049 -0.00019 -0.56309 D26 0.56273 -0.00004 0.00040 0.00097 0.00137 0.56410 D27 0.61227 -0.00029 -0.00407 -0.00302 -0.00704 0.60523 D28 -0.62049 0.00026 0.00325 0.00252 0.00579 -0.61470 D29 0.43687 0.00046 0.00994 0.00842 0.01816 0.45503 D30 -0.72530 0.00046 0.00915 0.00733 0.01647 -0.70883 D31 0.73244 -0.00051 -0.00975 -0.00774 -0.01745 0.71499 D32 -0.43907 -0.00040 -0.00897 -0.00770 -0.01652 -0.45560 D33 -1.05134 -0.00003 0.00034 0.00032 0.00065 -1.05068 D34 0.00661 0.00002 0.00020 0.00090 0.00108 0.00769 D35 0.01074 0.00008 0.00181 0.00085 0.00266 0.01340 D36 1.06868 0.00013 0.00167 0.00143 0.00309 1.07177 D37 1.52855 0.00062 0.01179 0.00885 0.02072 1.54927 D38 0.39348 0.00013 0.00350 0.00290 0.00639 0.39987 D39 0.46504 0.00042 0.00791 0.00644 0.01445 0.47949 D40 -0.67003 -0.00008 -0.00039 0.00050 0.00012 -0.66991 D41 -1.52987 -0.00059 -0.01103 -0.00879 -0.01989 -1.54975 D42 -0.38749 -0.00010 -0.00304 -0.00278 -0.00578 -0.39327 D43 -0.46146 -0.00045 -0.00834 -0.00704 -0.01552 -0.47698 D44 0.68091 0.00004 -0.00036 -0.00103 -0.00141 0.67950 D45 -0.01079 -0.00008 -0.00180 -0.00085 -0.00263 -0.01342 D46 -1.07156 -0.00009 -0.00099 -0.00104 -0.00201 -1.07357 D47 1.04987 0.00001 -0.00070 -0.00041 -0.00108 1.04879 D48 -0.01090 0.00000 0.00012 -0.00060 -0.00046 -0.01136 D49 1.04769 -0.00012 -0.00189 -0.00116 -0.00304 1.04465 D50 -0.01542 -0.00019 -0.00169 -0.00063 -0.00233 -0.01775 D51 -0.01077 -0.00008 -0.00179 -0.00085 -0.00262 -0.01339 D52 -1.07388 -0.00015 -0.00159 -0.00032 -0.00190 -1.07578 D53 -1.62002 0.00022 0.00482 0.00557 0.01038 -1.60964 D54 -0.49150 0.00024 0.00403 0.00376 0.00775 -0.48375 D55 -0.45433 -0.00021 -0.00108 0.00133 0.00027 -0.45406 D56 0.67419 -0.00020 -0.00187 -0.00048 -0.00236 0.67183 D57 1.62320 -0.00010 -0.00233 -0.00417 -0.00654 1.61666 D58 0.50335 -0.00017 -0.00238 -0.00290 -0.00530 0.49806 D59 0.45499 0.00026 0.00182 -0.00091 0.00092 0.45591 D60 -0.66486 0.00019 0.00176 0.00037 0.00216 -0.66269 D61 0.01074 0.00008 0.00180 0.00085 0.00264 0.01338 D62 1.07107 0.00018 0.00255 0.00092 0.00345 1.07452 D63 -1.04915 0.00009 0.00117 0.00083 0.00197 -1.04718 D64 0.01118 0.00019 0.00192 0.00089 0.00278 0.01396 D65 -1.45275 -0.00064 -0.01200 -0.00772 -0.01963 -1.47238 D66 -0.32977 -0.00047 -0.00955 -0.00745 -0.01692 -0.34669 D67 -0.43084 0.00001 -0.00071 0.00011 -0.00055 -0.43139 D68 0.69214 0.00018 0.00174 0.00038 0.00216 0.69430 D69 1.67158 0.00003 0.00051 -0.00115 -0.00092 1.67066 D70 0.53530 -0.00020 -0.00449 -0.00425 -0.00892 0.52638 D71 0.44350 0.00019 0.00425 0.00230 0.00642 0.44991 D72 -0.69278 -0.00005 -0.00076 -0.00081 -0.00159 -0.69437 D73 -0.00110 0.00005 -0.00007 -0.00063 -0.00070 -0.00180 D74 1.05874 0.00017 0.00204 0.00066 0.00273 1.06148 D75 -1.06390 -0.00010 -0.00172 -0.00102 -0.00277 -1.06668 D76 -0.00406 0.00003 0.00039 0.00027 0.00065 -0.00340 D77 -1.06222 -0.00009 -0.00047 0.00015 -0.00029 -1.06250 D78 -0.00325 0.00008 0.00152 0.00106 0.00258 -0.00067 D79 0.00405 -0.00003 -0.00039 -0.00027 -0.00066 0.00340 D80 1.06302 0.00015 0.00160 0.00064 0.00221 1.06523 D81 1.07064 0.00011 0.00178 0.00103 0.00281 1.07345 D82 0.00273 0.00000 0.00027 0.00008 0.00035 0.00308 D83 0.00405 -0.00003 -0.00039 -0.00027 -0.00066 0.00339 D84 -1.06386 -0.00013 -0.00190 -0.00121 -0.00312 -1.06698 D85 -0.00706 -0.00011 -0.00118 0.00005 -0.00114 -0.00820 D86 1.05748 0.00007 0.00075 0.00052 0.00128 1.05876 D87 -1.06859 -0.00015 -0.00155 -0.00021 -0.00177 -1.07036 D88 -0.00404 0.00003 0.00038 0.00026 0.00065 -0.00340 D89 -1.66581 -0.00010 -0.00192 0.00050 -0.00117 -1.66699 D90 -0.43449 -0.00023 -0.00484 -0.00256 -0.00729 -0.44178 D91 -0.54471 0.00022 0.00438 0.00432 0.00885 -0.53586 D92 0.68661 0.00009 0.00146 0.00125 0.00273 0.68934 D93 1.46097 0.00051 0.00912 0.00584 0.01489 1.47586 D94 0.43292 -0.00002 0.00006 -0.00066 -0.00064 0.43228 D95 0.33729 0.00031 0.00651 0.00533 0.01178 0.34907 D96 -0.69076 -0.00022 -0.00255 -0.00118 -0.00375 -0.69451 D97 3.13980 0.00000 -0.00070 -0.00014 -0.00084 3.13896 D98 -0.00142 -0.00001 -0.00061 -0.00052 -0.00112 -0.00254 D99 -0.00037 0.00001 -0.00008 0.00041 0.00032 -0.00004 D100 -3.14158 0.00000 0.00001 0.00003 0.00004 -3.14154 D101 -3.13973 0.00000 0.00076 0.00006 0.00083 -3.13890 D102 0.00126 0.00001 0.00056 0.00072 0.00128 0.00254 D103 0.00041 -0.00001 0.00013 -0.00050 -0.00037 0.00004 D104 3.14140 0.00000 -0.00008 0.00016 0.00008 3.14148 D105 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00006 D106 -3.14145 0.00000 0.00009 -0.00009 0.00001 -3.14145 D107 3.14128 0.00001 -0.00011 0.00039 0.00027 3.14156 D108 -0.00026 0.00000 -0.00001 0.00032 0.00031 0.00005 D109 -0.00018 0.00000 -0.00007 0.00019 0.00012 -0.00005 D110 3.14149 0.00000 -0.00005 0.00009 0.00004 3.14153 D111 -3.14113 -0.00001 0.00014 -0.00050 -0.00035 -3.14148 D112 0.00053 -0.00001 0.00017 -0.00060 -0.00043 0.00010 D113 0.00016 -0.00001 0.00007 -0.00029 -0.00022 -0.00007 D114 3.14115 0.00001 -0.00053 0.00055 0.00002 3.14117 D115 -3.14149 0.00000 -0.00004 -0.00022 -0.00026 3.14143 D116 -0.00050 0.00001 -0.00064 0.00063 -0.00001 -0.00052 D117 -0.00011 0.00000 -0.00002 0.00020 0.00018 0.00007 D118 -3.14110 -0.00001 0.00057 -0.00064 -0.00007 -3.14117 D119 3.14141 0.00001 -0.00005 0.00031 0.00026 -3.14152 D120 0.00042 -0.00001 0.00054 -0.00053 0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.124518 0.001800 NO RMS Displacement 0.023748 0.001200 NO Predicted change in Energy=-3.949672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 17:14:55 2008, MaxMem= 1009254400 cpu: 10.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.027623 0.000181 0.083652 2 29 0 0.075110 0.000560 6.274707 3 29 0 1.947687 0.003786 4.167113 4 29 0 -1.527789 -0.004858 4.352051 5 29 0 0.220075 -1.716191 4.274108 6 29 0 1.306555 -1.205330 2.016745 7 29 0 -1.104050 -1.204178 2.151535 8 29 0 -1.114902 1.210529 2.160317 9 29 0 1.300338 1.208508 2.017040 10 29 0 0.208005 1.712773 4.277390 11 7 0 -0.009481 0.002284 -2.029331 12 6 0 1.166466 0.004181 -2.716798 13 6 0 -1.179974 -0.001294 -2.727158 14 6 0 1.211982 0.002524 -4.119303 15 1 0 2.071004 0.006973 -2.116658 16 6 0 -1.214061 -0.003135 -4.129918 17 1 0 -2.090985 -0.002806 -2.137336 18 6 0 0.002257 -0.001154 -4.840892 19 1 0 2.171035 0.004000 -4.627147 20 1 0 -2.168609 -0.006046 -4.646171 21 1 0 0.007024 -0.002110 -5.926542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.191237 0.000000 3 Cu 4.512352 2.819309 0.000000 4 Cu 4.542969 2.503182 3.480404 0.000000 5 Cu 4.532427 2.640197 2.440166 2.447399 0.000000 6 Cu 2.612618 4.593568 2.548941 3.863715 2.556777 7 Cu 2.647132 4.454476 3.851601 2.541691 2.553582 8 Cu 2.661362 4.450658 3.855244 2.539949 3.849151 9 Cu 2.611100 4.592173 2.548182 3.863009 3.849050 10 Cu 4.533536 2.634123 2.441166 2.443115 3.428986 11 N 2.113309 8.304469 6.498187 6.559523 6.537522 12 C 3.023160 9.057495 6.928098 7.564900 7.261412 13 C 3.059239 9.088938 7.570552 7.087749 7.342938 14 C 4.366639 10.455999 8.319012 8.903383 8.624802 15 H 3.002801 8.625465 6.284983 7.402409 6.872928 16 C 4.392717 10.484188 8.879045 8.487770 8.695917 17 H 3.069413 8.686452 7.487122 6.513781 7.027326 18 C 4.924609 11.115838 9.215687 9.319402 9.277501 19 H 5.175505 11.101501 8.797096 9.711198 9.273491 20 H 5.214854 11.148986 9.727177 9.021012 9.391581 21 H 6.010229 12.201439 10.278525 10.392552 10.345856 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.414371 0.000000 8 Cu 3.423513 2.414747 0.000000 9 Cu 2.413846 3.408845 2.419486 0.000000 10 Cu 3.851319 3.840488 2.546435 2.560598 0.000000 11 N 4.422783 4.487011 4.498329 4.420828 6.538181 12 C 4.887634 5.506000 5.517804 4.886465 7.263374 13 C 5.489730 5.025369 5.035887 5.488440 7.343582 14 C 6.254513 6.792904 6.804946 6.254351 8.627710 15 H 4.374824 5.455761 5.467272 4.373222 6.874909 16 C 6.751315 6.396191 6.407018 6.750954 8.697669 17 H 5.499612 4.561990 4.571077 5.497926 7.026897 18 C 7.083673 7.180893 7.192576 7.083751 9.280245 19 H 6.808164 7.624723 7.636934 6.808389 9.277078 20 H 7.609829 6.984097 6.994186 7.609672 9.393220 21 H 8.138324 8.242255 8.253878 8.138719 10.348983 11 12 13 14 15 11 N 0.000000 12 C 1.362155 0.000000 13 C 1.362728 2.346469 0.000000 14 C 2.420734 1.403245 2.767586 0.000000 15 H 2.082323 1.085525 3.307814 2.179111 0.000000 16 C 2.421469 2.768370 1.403176 2.426073 3.852918 17 H 2.084310 3.308596 1.085280 3.851987 4.162052 18 C 2.811588 2.422228 2.421888 1.408594 3.420706 19 H 3.391651 2.158377 3.852174 1.085214 2.512482 20 H 3.392603 3.852961 2.158711 3.421411 4.936894 21 H 3.897248 3.412741 3.412480 2.172109 4.333048 16 17 18 19 20 16 C 0.000000 17 H 2.177011 0.000000 18 C 1.408872 3.419193 0.000000 19 H 3.421427 4.935991 2.179291 0.000000 20 H 1.085213 2.510038 2.179587 4.339697 0.000000 21 H 2.172304 4.331249 1.085661 2.524164 2.524429 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3212930 0.0888150 0.0872887 Leave Link 202 at Tue Jul 29 17:15:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.7768842382 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:15:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6741 LenP2D= 26238. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 17:15:45 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 17:15:58 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.35222127059 Leave Link 401 at Tue Jul 29 17:16:22 2008, MaxMem= 1009254400 cpu: 51.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06689790302 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06689790302 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 GapD= 0.049 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.38D-04 MaxDP=2.09D-02 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -2210.06699391657 Delta-E= -0.000096013547 Rises=F Damp=T DIIS: error= 9.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06699391657 IErMin= 2 ErrMin= 9.23D-04 ErrMax= 9.23D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: -0.123D+01 0.223D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.122D+01 0.222D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.51D-02 DE=-9.60D-05 OVMax= 4.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-04 CP: 1.00D+00 3.00D+00 E= -2210.06712124556 Delta-E= -0.000127328990 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06712124556 IErMin= 2 ErrMin= 9.23D-04 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: -0.159D+01 0.212D+01 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.288D+00 0.385D+00 0.904D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=8.71D-03 DE=-1.27D-04 OVMax= 7.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-04 CP: 9.99D-01 3.00D+00 -1.46D-01 E= -2210.06621354575 Delta-E= 0.000907699813 Rises=F Damp=F DIIS: error= 5.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.06712124556 IErMin= 2 ErrMin= 9.23D-04 ErrMax= 5.02D-03 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 1.50D-04 IDIUse=3 WtCom= 1.24D-01 WtEn= 8.76D-01 Coeff-Com: -0.760D+00 0.996D+00 0.605D+00 0.159D+00 Coeff-En: 0.000D+00 0.000D+00 0.780D+00 0.220D+00 Coeff: -0.941D-01 0.123D+00 0.758D+00 0.212D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=4.65D-03 DE= 9.08D-04 OVMax= 3.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 3.00D+00 4.78D-01 4.82D-01 E= -2210.06723216989 Delta-E= -0.001018624147 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06723216989 IErMin= 2 ErrMin= 9.23D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.667D-01-0.984D-01 0.508D+00 0.109D+00 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.346D+00 0.000D+00 0.654D+00 Coeff: 0.658D-01-0.972D-01 0.505D+00 0.108D+00 0.418D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=1.38D-03 DE=-1.02D-03 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 3.00D+00 7.03D-01 3.26D-01 4.62D-01 E= -2210.06730586438 Delta-E= -0.000073694487 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06730586438 IErMin= 6 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D+00-0.451D+00 0.235D+00 0.374D-01 0.382D+00 0.460D+00 Coeff: 0.337D+00-0.451D+00 0.235D+00 0.374D-01 0.382D+00 0.460D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=7.77D-05 DE=-7.37D-05 OVMax= 5.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 3.00D+00 7.05D-01 3.24D-01 5.39D-01 CP: 9.98D-01 E= -2210.06730616301 Delta-E= -0.000000298632 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06730616301 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D+00-0.314D+00 0.694D-01 0.376D-02 0.204D+00 0.336D+00 Coeff-Com: 0.465D+00 Coeff: 0.236D+00-0.314D+00 0.694D-01 0.376D-02 0.204D+00 0.336D+00 Coeff: 0.465D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=9.13D-05 DE=-2.99D-07 OVMax= 2.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 3.00D+00 7.06D-01 3.26D-01 5.65D-01 CP: 1.10D+00 8.52D-01 E= -2210.06730622205 Delta-E= -0.000000059041 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06730622205 IErMin= 8 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00-0.138D+00 0.199D-02-0.539D-02 0.727D-01 0.153D+00 Coeff-Com: 0.339D+00 0.473D+00 Coeff: 0.104D+00-0.138D+00 0.199D-02-0.539D-02 0.727D-01 0.153D+00 Coeff: 0.339D+00 0.473D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.97D-05 DE=-5.90D-08 OVMax= 1.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.73D-01 CP: 1.13D+00 9.94D-01 1.06D+00 E= -2210.06730623596 Delta-E= -0.000000013907 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06730623596 IErMin= 9 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01-0.228D-01-0.123D-01-0.366D-02 0.355D-02 0.250D-01 Coeff-Com: 0.997D-01 0.280D+00 0.613D+00 Coeff: 0.174D-01-0.228D-01-0.123D-01-0.366D-02 0.355D-02 0.250D-01 Coeff: 0.997D-01 0.280D+00 0.613D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=1.43D-05 DE=-1.39D-08 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.72D-01 CP: 1.17D+00 1.03D+00 1.18D+00 9.59D-01 E= -2210.06730623919 Delta-E= -0.000000003229 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06730623919 IErMin=10 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.192D-01-0.827D-02-0.124D-02-0.144D-01-0.182D-01 Coeff-Com: -0.137D-01 0.563D-01 0.502D+00 0.492D+00 Coeff: -0.143D-01 0.192D-01-0.827D-02-0.124D-02-0.144D-01-0.182D-01 Coeff: -0.137D-01 0.563D-01 0.502D+00 0.492D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=6.51D-06 DE=-3.23D-09 OVMax= 7.02D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.75D-01 CP: 1.18D+00 1.06D+00 1.23D+00 1.12D+00 8.87D-01 E= -2210.06730624082 Delta-E= -0.000000001628 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06730624082 IErMin=11 ErrMin= 9.60D-07 ErrMax= 9.60D-07 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 7.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.244D-01-0.295D-02 0.197D-03-0.139D-01-0.290D-01 Coeff-Com: -0.558D-01-0.561D-01 0.235D+00 0.424D+00 0.492D+00 Coeff: -0.184D-01 0.244D-01-0.295D-02 0.197D-03-0.139D-01-0.290D-01 Coeff: -0.558D-01-0.561D-01 0.235D+00 0.424D+00 0.492D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=5.52D-06 DE=-1.63D-09 OVMax= 4.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.77D-01 CP: 1.19D+00 1.09D+00 1.29D+00 1.17D+00 1.07D+00 CP: 1.08D+00 E= -2210.06730624129 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06730624129 IErMin=12 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-02 0.127D-01-0.281D-03 0.401D-03-0.649D-02-0.162D-01 Coeff-Com: -0.358D-01-0.544D-01 0.444D-01 0.204D+00 0.312D+00 0.549D+00 Coeff: -0.956D-02 0.127D-01-0.281D-03 0.401D-03-0.649D-02-0.162D-01 Coeff: -0.358D-01-0.544D-01 0.444D-01 0.204D+00 0.312D+00 0.549D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.58D-06 DE=-4.76D-10 OVMax= 1.75D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.78D-01 CP: 1.19D+00 1.10D+00 1.33D+00 1.20D+00 1.12D+00 CP: 1.15D+00 1.11D+00 E= -2210.06730624137 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06730624137 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 7.82D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.365D-02 0.368D-03 0.271D-03-0.180D-02-0.560D-02 Coeff-Com: -0.138D-01-0.267D-01-0.114D-01 0.517D-01 0.102D+00 0.377D+00 Coeff-Com: 0.527D+00 Coeff: -0.276D-02 0.365D-02 0.368D-03 0.271D-03-0.180D-02-0.560D-02 Coeff: -0.138D-01-0.267D-01-0.114D-01 0.517D-01 0.102D+00 0.377D+00 Coeff: 0.527D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=8.81D-07 DE=-7.82D-11 OVMax= 6.54D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.78D-01 CP: 1.19D+00 1.10D+00 1.33D+00 1.21D+00 1.16D+00 CP: 1.17D+00 1.17D+00 8.14D-01 E= -2210.06730624133 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06730624137 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 7.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-03-0.796D-03 0.340D-03 0.774D-04 0.480D-03 0.263D-03 Coeff-Com: -0.209D-03-0.628D-02-0.163D-01-0.127D-01-0.142D-02 0.130D+00 Coeff-Com: 0.419D+00 0.488D+00 Coeff: 0.594D-03-0.796D-03 0.340D-03 0.774D-04 0.480D-03 0.263D-03 Coeff: -0.209D-03-0.628D-02-0.163D-01-0.127D-01-0.142D-02 0.130D+00 Coeff: 0.419D+00 0.488D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.89D-07 DE= 4.37D-11 OVMax= 2.26D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 3.00D+00 7.06D-01 3.27D-01 5.78D-01 CP: 1.19D+00 1.10D+00 1.33D+00 1.22D+00 1.16D+00 CP: 1.19D+00 1.16D+00 8.71D-01 7.71D-01 E= -2210.06730624137 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2210.06730624137 IErMin=15 ErrMin= 4.18D-08 ErrMax= 4.18D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.939D-03 0.177D-03 0.149D-05 0.583D-03 0.953D-03 Coeff-Com: 0.175D-02 0.893D-03-0.721D-02-0.152D-01-0.185D-01 0.128D-01 Coeff-Com: 0.164D+00 0.295D+00 0.564D+00 Coeff: 0.705D-03-0.939D-03 0.177D-03 0.149D-05 0.583D-03 0.953D-03 Coeff: 0.175D-02 0.893D-03-0.721D-02-0.152D-01-0.185D-01 0.128D-01 Coeff: 0.164D+00 0.295D+00 0.564D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.46D-07 DE=-3.91D-11 OVMax= 6.45D-07 SCF Done: E(RB+HF-LYP) = -2210.06730624 A.U. after 15 cycles Convg = 0.6421D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521196012166D+03 PE=-1.274114385539D+04 EE= 5.331103652740D+03 Leave Link 502 at Tue Jul 29 17:27:02 2008, MaxMem= 1009254400 cpu: 2445.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6741 LenP2D= 26238. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 17:27:29 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 17:27:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 17:30:19 2008, MaxMem= 1009254400 cpu: 572.7 (Enter /share/apps//g03/l716.exe) Dipole =-1.48947992D-02-4.03884595D-04-3.95472109D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002814774 -0.000007643 -0.003542530 2 29 0.001995827 0.000016804 0.000681086 3 29 -0.000726313 0.000025419 -0.000174800 4 29 -0.001550974 -0.000216978 -0.000819837 5 29 -0.000448975 0.000723538 -0.000133813 6 29 -0.000761539 0.000625388 0.000418976 7 29 0.000358115 0.000279416 0.000739113 8 29 0.000532853 -0.000270650 0.000438677 9 29 -0.001139050 -0.000654936 0.000504560 10 29 -0.000082345 -0.000546221 -0.000030479 11 7 -0.001259277 0.000029850 0.000844158 12 6 -0.002682188 -0.000014050 0.001129446 13 6 0.002865974 -0.000004807 0.001164577 14 6 -0.000105089 -0.000006541 -0.000854111 15 1 0.000546818 -0.000000423 0.000065968 16 6 0.000267176 0.000000628 -0.001000596 17 1 -0.000534528 0.000001200 0.000129888 18 6 -0.000099546 0.000028369 0.001493751 19 1 0.000173354 0.000010349 -0.000245532 20 1 -0.000171511 0.000004199 -0.000230220 21 1 0.000006446 -0.000022911 -0.000578282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542530 RMS 0.000972565 Leave Link 716 at Tue Jul 29 17:30:30 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001901330 RMS 0.000311088 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.73D+00 RLast= 1.88D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02141 Eigenvalues --- 0.02176 0.02207 0.02346 0.02392 0.03055 Eigenvalues --- 0.03811 0.05538 0.05630 0.05801 0.06004 Eigenvalues --- 0.06342 0.06763 0.06791 0.06981 0.07133 Eigenvalues --- 0.07564 0.08025 0.08068 0.08167 0.08207 Eigenvalues --- 0.08729 0.09086 0.09366 0.09940 0.10503 Eigenvalues --- 0.11851 0.12458 0.13520 0.13563 0.14709 Eigenvalues --- 0.14786 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16393 0.17783 0.22001 0.22184 0.23914 Eigenvalues --- 0.24974 0.33176 0.33586 0.33849 0.33968 Eigenvalues --- 0.36017 0.41037 0.44042 0.44857 0.46006 Eigenvalues --- 0.54822 0.605151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21852318D-04. Quartic linear search produced a step of 0.23501. Iteration 1 RMS(Cart)= 0.00592603 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00002075 RMS(Int)= 0.00003176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93713 -0.00005 0.00263 -0.00191 0.00076 4.93789 R2 5.00235 0.00075 0.01242 0.00861 0.02104 5.02339 R3 5.02924 0.00067 0.01117 0.00783 0.01900 5.04825 R4 4.93426 -0.00008 0.00242 -0.00219 0.00027 4.93454 R5 3.99358 -0.00190 0.02400 -0.00897 0.01504 4.00861 R6 5.32772 -0.00050 -0.00080 -0.00928 -0.01007 5.31765 R7 4.73033 0.00116 0.01862 0.01106 0.02968 4.76001 R8 4.98925 0.00000 0.00571 -0.00193 0.00381 4.99306 R9 4.97777 -0.00001 0.00586 -0.00197 0.00389 4.98166 R10 4.61125 -0.00033 0.00166 -0.00177 -0.00015 4.61110 R11 4.81680 -0.00013 0.00097 -0.00235 -0.00138 4.81542 R12 4.81537 -0.00016 0.00075 -0.00223 -0.00147 4.81390 R13 4.61313 -0.00039 -0.00076 -0.00242 -0.00320 4.60993 R14 4.62491 -0.00012 -0.00029 -0.00233 -0.00264 4.62228 R15 4.80310 -0.00002 -0.00035 -0.00114 -0.00150 4.80160 R16 4.79981 0.00008 0.00159 -0.00008 0.00150 4.80131 R17 4.61682 0.00006 0.00334 -0.00063 0.00271 4.61953 R18 4.83161 -0.00004 0.00305 -0.00078 0.00228 4.83389 R19 4.82557 -0.00018 0.00065 -0.00273 -0.00208 4.82349 R20 4.56250 -0.00044 -0.00176 -0.00320 -0.00492 4.55758 R21 4.56151 -0.00061 -0.00381 -0.00266 -0.00654 4.55497 R22 4.56321 -0.00034 -0.00424 -0.00306 -0.00739 4.55582 R23 4.57217 -0.00057 -0.00300 -0.00450 -0.00747 4.56469 R24 4.81206 -0.00006 0.00247 -0.00146 0.00100 4.81307 R25 4.83883 -0.00010 0.00203 -0.00145 0.00059 4.83942 R26 2.57410 -0.00157 -0.00075 -0.00196 -0.00270 2.57140 R27 2.57518 -0.00179 -0.00100 -0.00223 -0.00323 2.57195 R28 2.65175 0.00068 -0.00003 0.00162 0.00159 2.65333 R29 2.05134 0.00049 0.00121 -0.00053 0.00068 2.05202 R30 2.65162 0.00077 -0.00001 0.00183 0.00182 2.65344 R31 2.05088 0.00052 0.00121 -0.00045 0.00076 2.05164 R32 2.66186 -0.00071 -0.00018 -0.00069 -0.00087 2.66099 R33 2.05076 0.00027 0.00072 -0.00047 0.00026 2.05101 R34 2.66238 -0.00081 -0.00024 -0.00087 -0.00111 2.66127 R35 2.05075 0.00026 0.00073 -0.00050 0.00023 2.05099 R36 2.05160 0.00058 0.00056 0.00065 0.00121 2.05281 A1 1.41279 -0.00029 -0.00370 -0.00227 -0.00594 1.40685 A2 2.41712 0.00031 0.00400 0.00405 0.00797 2.42508 A3 1.41061 -0.00030 -0.00369 -0.00239 -0.00605 1.40456 A4 2.45594 -0.00001 -0.00006 -0.00152 -0.00162 2.45431 A5 2.45308 -0.00002 -0.00018 -0.00167 -0.00188 2.45120 A6 2.41649 0.00032 0.00387 0.00401 0.00780 2.42429 A7 1.42137 -0.00006 -0.00184 -0.00004 -0.00187 1.41950 A8 1.41551 -0.00018 -0.00224 -0.00067 -0.00293 1.41258 A9 2.05224 0.00020 0.00248 0.00210 0.00459 2.05682 A10 2.05169 0.00018 0.00257 0.00193 0.00450 2.05619 A11 1.76234 -0.00007 -0.00061 -0.00019 -0.00081 1.76153 A12 1.55772 -0.00005 -0.00046 -0.00065 -0.00114 1.55658 A13 1.76292 -0.00003 -0.00026 0.00011 -0.00017 1.76275 A14 2.16428 -0.00021 -0.00133 -0.00254 -0.00390 2.16038 A15 2.16235 -0.00023 -0.00187 -0.00274 -0.00463 2.15773 A16 1.76300 -0.00015 -0.00090 -0.00094 -0.00186 1.76113 A17 1.55402 -0.00019 -0.00092 -0.00091 -0.00186 1.55216 A18 1.75873 -0.00014 -0.00095 -0.00088 -0.00186 1.75687 A19 2.16811 0.00001 -0.00048 -0.00093 -0.00145 2.16666 A20 2.06122 0.00027 0.00302 0.00279 0.00578 2.06700 A21 1.58495 0.00013 0.00082 0.00089 0.00174 1.58669 A22 1.76129 0.00000 -0.00068 -0.00026 -0.00092 1.76036 A23 1.76388 0.00003 -0.00027 0.00047 0.00022 1.76410 A24 2.12758 0.00018 0.00212 0.00104 0.00314 2.13072 A25 2.13819 0.00027 0.00327 0.00266 0.00592 2.14411 A26 1.77605 0.00002 0.00010 0.00001 0.00011 1.77616 A27 1.77073 -0.00002 0.00017 -0.00035 -0.00018 1.77055 A28 1.56774 0.00001 -0.00007 -0.00021 -0.00029 1.56745 A29 2.13283 0.00018 0.00247 0.00137 0.00382 2.13666 A30 2.11633 0.00002 0.00051 -0.00053 -0.00005 2.11627 A31 1.78750 0.00011 0.00101 0.00081 0.00184 1.78935 A32 1.77196 -0.00003 0.00035 -0.00006 0.00028 1.77224 A33 1.57596 -0.00004 -0.00020 -0.00007 -0.00027 1.57569 A34 2.12409 0.00017 0.00221 0.00126 0.00345 2.12754 A35 2.11228 0.00003 0.00043 -0.00053 -0.00013 2.11214 A36 1.78541 0.00010 0.00104 0.00074 0.00179 1.78720 A37 1.56526 -0.00002 0.00029 0.00016 0.00045 1.56571 A38 1.77003 -0.00003 0.00023 -0.00018 0.00004 1.77007 A39 2.12917 0.00020 0.00228 0.00110 0.00336 2.13253 A40 2.13747 0.00033 0.00383 0.00320 0.00702 2.14449 A41 1.77627 0.00005 0.00027 0.00031 0.00057 1.77684 A42 1.57421 0.00005 -0.00002 0.00012 0.00010 1.57431 A43 1.77025 0.00002 0.00023 -0.00007 0.00016 1.77041 A44 2.06688 0.00025 0.00258 0.00258 0.00513 2.07201 A45 2.16863 0.00001 -0.00012 -0.00081 -0.00096 2.16767 A46 1.58632 0.00011 0.00055 0.00066 0.00123 1.58755 A47 1.76664 -0.00002 -0.00075 -0.00044 -0.00117 1.76547 A48 1.76360 -0.00001 -0.00071 0.00009 -0.00060 1.76300 A49 2.08226 -0.00002 -0.00217 0.00034 -0.00183 2.08043 A50 2.12596 0.00030 0.00109 0.00135 0.00244 2.12840 A51 2.07496 -0.00029 0.00107 -0.00169 -0.00061 2.07435 A52 2.13226 0.00049 -0.00040 0.00166 0.00126 2.13352 A53 2.02678 0.00001 0.00034 0.00068 0.00102 2.02780 A54 2.12415 -0.00050 0.00006 -0.00233 -0.00228 2.12187 A55 2.13270 0.00048 -0.00039 0.00155 0.00116 2.13386 A56 2.02942 -0.00006 0.00003 0.00056 0.00059 2.03001 A57 2.12107 -0.00043 0.00036 -0.00212 -0.00175 2.11931 A58 2.07619 -0.00033 -0.00054 -0.00070 -0.00124 2.07495 A59 2.09022 0.00030 0.00048 0.00099 0.00148 2.09170 A60 2.11677 0.00002 0.00006 -0.00030 -0.00023 2.11654 A61 2.07546 -0.00029 -0.00049 -0.00059 -0.00108 2.07439 A62 2.09087 0.00027 0.00047 0.00082 0.00129 2.09216 A63 2.11685 0.00002 0.00002 -0.00023 -0.00021 2.11664 A64 2.07479 -0.00007 0.00075 -0.00024 0.00051 2.07530 A65 2.10424 0.00003 -0.00034 0.00008 -0.00025 2.10399 A66 2.10415 0.00004 -0.00041 0.00016 -0.00026 2.10389 D1 -0.61889 -0.00020 -0.00301 -0.00302 -0.00605 -0.62494 D2 0.58151 -0.00008 -0.00082 -0.00153 -0.00233 0.57918 D3 2.50284 0.00008 0.00095 0.00229 0.00329 2.50613 D4 -2.57995 0.00020 0.00314 0.00379 0.00702 -2.57293 D5 0.59206 -0.00002 -0.00102 -0.00172 -0.00272 0.58934 D6 -0.60800 -0.00010 -0.00212 -0.00190 -0.00398 -0.61198 D7 -2.56708 0.00031 0.00367 0.00437 0.00793 -2.55915 D8 2.51604 0.00023 0.00257 0.00418 0.00667 2.52271 D9 -0.59247 0.00000 0.00065 0.00147 0.00210 -0.59037 D10 0.60231 0.00010 0.00213 0.00179 0.00388 0.60618 D11 2.56985 -0.00030 -0.00366 -0.00421 -0.00777 2.56207 D12 -2.51856 -0.00021 -0.00218 -0.00389 -0.00599 -2.52456 D13 0.62063 0.00023 0.00313 0.00335 0.00650 0.62713 D14 -0.57989 0.00008 0.00117 0.00171 0.00286 -0.57703 D15 -2.50421 -0.00008 -0.00119 -0.00235 -0.00359 -2.50780 D16 2.57845 -0.00023 -0.00315 -0.00399 -0.00723 2.57122 D17 -0.76960 -0.00022 -0.00263 -0.00411 -0.00685 -0.77645 D18 2.36933 -0.00022 -0.00291 -0.00413 -0.00715 2.36218 D19 -2.34267 -0.00025 -0.00360 -0.00454 -0.00807 -2.35074 D20 0.79625 -0.00025 -0.00388 -0.00455 -0.00836 0.78789 D21 2.34111 0.00023 0.00358 0.00422 0.00773 2.34884 D22 -0.80315 0.00023 0.00329 0.00421 0.00743 -0.79572 D23 0.77280 0.00023 0.00317 0.00441 0.00770 0.78051 D24 -2.37146 0.00023 0.00289 0.00440 0.00741 -2.36405 D25 -0.56309 0.00001 -0.00005 -0.00051 -0.00057 -0.56366 D26 0.56410 0.00000 0.00032 0.00069 0.00101 0.56511 D27 0.60523 -0.00017 -0.00165 -0.00171 -0.00334 0.60189 D28 -0.61470 0.00015 0.00136 0.00154 0.00290 -0.61180 D29 0.45503 0.00031 0.00427 0.00492 0.00914 0.46417 D30 -0.70883 0.00026 0.00387 0.00421 0.00809 -0.70074 D31 0.71499 -0.00029 -0.00410 -0.00441 -0.00851 0.70648 D32 -0.45560 -0.00027 -0.00388 -0.00456 -0.00841 -0.46401 D33 -1.05068 -0.00001 0.00015 0.00025 0.00040 -1.05028 D34 0.00769 0.00005 0.00025 0.00083 0.00108 0.00876 D35 0.01340 0.00003 0.00063 0.00036 0.00099 0.01438 D36 1.07177 0.00009 0.00073 0.00094 0.00166 1.07343 D37 1.54927 0.00036 0.00487 0.00471 0.00961 1.55888 D38 0.39987 0.00007 0.00150 0.00147 0.00298 0.40285 D39 0.47949 0.00027 0.00340 0.00359 0.00702 0.48651 D40 -0.66991 -0.00002 0.00003 0.00035 0.00039 -0.66952 D41 -1.54975 -0.00037 -0.00467 -0.00500 -0.00970 -1.55945 D42 -0.39327 -0.00006 -0.00136 -0.00157 -0.00292 -0.39620 D43 -0.47698 -0.00030 -0.00365 -0.00406 -0.00775 -0.48473 D44 0.67950 0.00000 -0.00033 -0.00064 -0.00097 0.67853 D45 -0.01342 -0.00003 -0.00062 -0.00036 -0.00097 -0.01439 D46 -1.07357 -0.00008 -0.00047 -0.00080 -0.00126 -1.07483 D47 1.04879 0.00001 -0.00025 -0.00018 -0.00043 1.04836 D48 -0.01136 -0.00004 -0.00011 -0.00062 -0.00072 -0.01207 D49 1.04465 -0.00008 -0.00072 -0.00073 -0.00144 1.04320 D50 -0.01775 -0.00012 -0.00055 -0.00060 -0.00115 -0.01890 D51 -0.01339 -0.00003 -0.00062 -0.00036 -0.00097 -0.01436 D52 -1.07578 -0.00006 -0.00045 -0.00023 -0.00068 -1.07646 D53 -1.60964 0.00019 0.00244 0.00345 0.00588 -1.60377 D54 -0.48375 0.00016 0.00182 0.00227 0.00407 -0.47969 D55 -0.45406 -0.00009 0.00006 0.00074 0.00081 -0.45325 D56 0.67183 -0.00012 -0.00055 -0.00044 -0.00100 0.67083 D57 1.61666 -0.00015 -0.00154 -0.00311 -0.00465 1.61201 D58 0.49806 -0.00014 -0.00124 -0.00211 -0.00335 0.49471 D59 0.45591 0.00011 0.00022 -0.00065 -0.00043 0.45548 D60 -0.66269 0.00012 0.00051 0.00035 0.00087 -0.66182 D61 0.01338 0.00003 0.00062 0.00036 0.00098 0.01436 D62 1.07452 0.00007 0.00081 0.00042 0.00123 1.07575 D63 -1.04718 0.00008 0.00046 0.00071 0.00116 -1.04602 D64 0.01396 0.00013 0.00065 0.00076 0.00141 0.01538 D65 -1.47238 -0.00031 -0.00461 -0.00368 -0.00827 -1.48065 D66 -0.34669 -0.00028 -0.00398 -0.00407 -0.00802 -0.35471 D67 -0.43139 0.00006 -0.00013 0.00064 0.00053 -0.43086 D68 0.69430 0.00009 0.00051 0.00025 0.00078 0.69508 D69 1.67066 -0.00004 -0.00022 -0.00151 -0.00180 1.66886 D70 0.52638 -0.00014 -0.00210 -0.00271 -0.00486 0.52152 D71 0.44991 0.00005 0.00151 0.00065 0.00212 0.45203 D72 -0.69437 -0.00005 -0.00037 -0.00056 -0.00094 -0.69531 D73 -0.00180 0.00003 -0.00016 -0.00021 -0.00037 -0.00217 D74 1.06148 0.00007 0.00064 0.00019 0.00084 1.06232 D75 -1.06668 -0.00003 -0.00065 -0.00024 -0.00090 -1.06758 D76 -0.00340 0.00002 0.00015 0.00016 0.00031 -0.00309 D77 -1.06250 -0.00004 -0.00007 0.00005 -0.00001 -1.06251 D78 -0.00067 0.00004 0.00061 0.00046 0.00106 0.00040 D79 0.00340 -0.00002 -0.00015 -0.00016 -0.00031 0.00308 D80 1.06523 0.00006 0.00052 0.00025 0.00076 1.06599 D81 1.07345 0.00005 0.00066 0.00041 0.00107 1.07452 D82 0.00308 -0.00001 0.00008 -0.00004 0.00004 0.00312 D83 0.00339 -0.00002 -0.00015 -0.00016 -0.00031 0.00308 D84 -1.06698 -0.00007 -0.00073 -0.00060 -0.00134 -1.06831 D85 -0.00820 -0.00004 -0.00027 0.00017 -0.00010 -0.00830 D86 1.05876 0.00003 0.00030 0.00020 0.00050 1.05926 D87 -1.07036 -0.00005 -0.00042 0.00013 -0.00030 -1.07065 D88 -0.00340 0.00002 0.00015 0.00016 0.00031 -0.00308 D89 -1.66699 0.00003 -0.00028 0.00138 0.00117 -1.66581 D90 -0.44178 -0.00006 -0.00171 -0.00076 -0.00244 -0.44423 D91 -0.53586 0.00016 0.00208 0.00285 0.00498 -0.53088 D92 0.68934 0.00006 0.00064 0.00071 0.00137 0.69071 D93 1.47586 0.00026 0.00350 0.00301 0.00648 1.48234 D94 0.43228 -0.00006 -0.00015 -0.00084 -0.00101 0.43127 D95 0.34907 0.00020 0.00277 0.00313 0.00589 0.35496 D96 -0.69451 -0.00013 -0.00088 -0.00071 -0.00160 -0.69611 D97 3.13896 0.00000 -0.00020 0.00003 -0.00017 3.13879 D98 -0.00254 0.00000 -0.00026 0.00000 -0.00026 -0.00280 D99 -0.00004 0.00000 0.00008 0.00004 0.00011 0.00007 D100 -3.14154 0.00000 0.00001 0.00001 0.00002 -3.14152 D101 -3.13890 0.00000 0.00020 0.00003 0.00022 -3.13867 D102 0.00254 0.00000 0.00030 0.00002 0.00032 0.00286 D103 0.00004 0.00000 -0.00009 0.00002 -0.00007 -0.00003 D104 3.14148 0.00000 0.00002 0.00001 0.00002 3.14150 D105 0.00006 0.00000 -0.00001 -0.00012 -0.00013 -0.00007 D106 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D107 3.14156 0.00000 0.00006 -0.00010 -0.00003 3.14152 D108 0.00005 0.00000 0.00007 -0.00012 -0.00005 0.00000 D109 -0.00005 0.00000 0.00003 0.00002 0.00005 -0.00001 D110 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 D111 -3.14148 0.00000 -0.00008 0.00003 -0.00005 -3.14154 D112 0.00010 0.00000 -0.00010 0.00001 -0.00009 0.00001 D113 -0.00007 0.00000 -0.00005 0.00015 0.00010 0.00003 D114 3.14117 0.00001 0.00001 0.00040 0.00041 3.14158 D115 3.14143 0.00000 -0.00006 0.00018 0.00012 3.14155 D116 -0.00052 0.00001 0.00000 0.00043 0.00042 -0.00009 D117 0.00007 0.00000 0.00004 -0.00011 -0.00006 0.00001 D118 -3.14117 -0.00001 -0.00002 -0.00036 -0.00037 -3.14154 D119 -3.14152 0.00000 0.00006 -0.00008 -0.00002 -3.14154 D120 0.00043 -0.00001 0.00000 -0.00033 -0.00033 0.00010 Item Value Threshold Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.029476 0.001800 NO RMS Displacement 0.005914 0.001200 NO Predicted change in Energy=-7.718764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 17:30:46 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.036865 0.000053 0.083335 2 29 0 0.086410 0.000768 6.290305 3 29 0 1.944215 0.004097 4.176767 4 29 0 -1.533222 -0.005743 4.361176 5 29 0 0.215332 -1.714438 4.284629 6 29 0 1.303047 -1.203613 2.026486 7 29 0 -1.104968 -1.202399 2.161000 8 29 0 -1.115141 1.208404 2.168819 9 29 0 1.296204 1.206763 2.026662 10 29 0 0.205226 1.711310 4.287958 11 7 0 -0.007353 0.002457 -2.037469 12 6 0 1.166359 0.004315 -2.725922 13 6 0 -1.176963 -0.001224 -2.733431 14 6 0 1.211629 0.002649 -4.129276 15 1 0 2.072679 0.007175 -2.127825 16 6 0 -1.213889 -0.003131 -4.137082 17 1 0 -2.088165 -0.002680 -2.143162 18 6 0 0.001264 -0.001160 -4.848889 19 1 0 2.169951 0.004228 -4.638786 20 1 0 -2.168916 -0.006121 -4.652707 21 1 0 0.004746 -0.002512 -5.935181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.207168 0.000000 3 Cu 4.515992 2.813981 0.000000 4 Cu 4.556877 2.518886 3.482337 0.000000 5 Cu 4.541167 2.642213 2.440089 2.446005 0.000000 6 Cu 2.613018 4.594658 2.548209 3.863947 2.557982 7 Cu 2.658264 4.462975 3.849215 2.540897 2.552483 8 Cu 2.671418 4.459681 3.852514 2.540743 3.845753 9 Cu 2.611245 4.593112 2.547406 3.863389 3.847092 10 Cu 4.542643 2.636183 2.439471 2.444551 3.425764 11 N 2.121266 8.328301 6.513474 6.578069 6.554863 12 C 3.027821 9.080675 6.946379 7.583851 7.280549 13 C 3.067173 9.111747 7.582389 7.103548 7.357089 14 C 4.373347 10.480161 8.338287 8.923119 8.644928 15 H 3.005631 8.649290 6.305901 7.423599 6.894437 16 C 4.401854 10.508149 8.893467 8.504256 8.711857 17 H 3.077832 8.709314 7.496775 6.527970 7.039369 18 C 4.932353 11.139520 9.232419 9.337021 9.295284 19 H 5.181554 11.125924 8.818443 9.732056 9.295251 20 H 5.224519 11.173005 9.740511 9.036271 9.406325 21 H 6.018602 12.225759 10.296265 10.410587 10.364340 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.411769 0.000000 8 Cu 3.418438 2.410837 0.000000 9 Cu 2.410385 3.404075 2.415532 0.000000 10 Cu 3.849187 3.838001 2.546966 2.560910 0.000000 11 N 4.437058 4.503729 4.513797 4.434723 6.555639 12 C 4.905421 5.522418 5.532953 4.904059 7.282316 13 C 5.500273 5.040185 5.049661 5.498570 7.358202 14 C 6.273502 6.810751 6.821561 6.273166 8.647670 15 H 4.395070 5.473073 5.483274 4.393368 6.895921 16 C 6.765035 6.412172 6.421990 6.764329 8.714041 17 H 5.507134 4.575131 4.583305 5.504919 7.039653 18 C 7.100093 7.197588 7.208165 7.099940 9.298179 19 H 6.829075 7.643176 7.654107 6.829182 9.298443 20 H 7.622345 6.999263 7.008476 7.621818 9.408593 21 H 8.155757 8.259500 8.270144 8.156050 10.367737 11 12 13 14 15 11 N 0.000000 12 C 1.360725 0.000000 13 C 1.361017 2.343341 0.000000 14 C 2.421069 1.404084 2.766545 0.000000 15 H 2.081999 1.085884 3.305602 2.178814 0.000000 16 C 2.421598 2.767130 1.404138 2.425537 3.852109 17 H 2.083501 3.306295 1.085683 3.851404 4.160884 18 C 2.811436 2.421666 2.421442 1.408135 3.419799 19 H 3.392272 2.160149 3.851265 1.085349 2.512847 20 H 3.392919 3.851840 2.160466 3.420840 4.936227 21 H 3.897734 3.413024 3.412864 2.172070 4.332713 16 17 18 19 20 16 C 0.000000 17 H 2.177171 0.000000 18 C 1.408285 3.418577 0.000000 19 H 3.420837 4.935558 2.178847 0.000000 20 H 1.085337 2.510846 2.179035 4.338902 0.000000 21 H 2.172149 4.331245 1.086298 2.523647 2.523799 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3218654 0.0884899 0.0869627 Leave Link 202 at Tue Jul 29 17:30:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3676.3806001623 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:31:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6738 LenP2D= 26227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 17:31:27 2008, MaxMem= 1009254400 cpu: 23.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 17:31:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2358.51381302848 Leave Link 401 at Tue Jul 29 17:32:04 2008, MaxMem= 1009254400 cpu: 51.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06739313413 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06739313413 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 2.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=5.68D-03 OVMax= 3.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -2210.06742645330 Delta-E= -0.000033319163 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06742645330 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: 0.330D+00 0.670D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.329D+00 0.671D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=9.21D-04 DE=-3.33D-05 OVMax= 9.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 1.01D+00 E= -2210.06741455549 Delta-E= 0.000011897811 Rises=F Damp=F DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06742645330 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 5.26D-04 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.891D-02 0.620D+00 0.389D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.270D-02 0.646D+00 0.356D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=6.91D-04 DE= 1.19D-05 OVMax= 8.60D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.03D+00 4.40D-01 E= -2210.06743389419 Delta-E= -0.000019338701 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06743389419 IErMin= 4 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.401D+00 0.221D+00 0.391D+00 Coeff: -0.127D-01 0.401D+00 0.221D+00 0.391D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=1.25D-04 DE=-1.93D-05 OVMax= 2.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 1.04D+00 3.97D-01 7.32D-01 E= -2210.06743440961 Delta-E= -0.000000515418 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06743440961 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-02 0.159D+00 0.855D-01 0.263D+00 0.499D+00 Coeff: -0.662D-02 0.159D+00 0.855D-01 0.263D+00 0.499D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=8.03D-05 DE=-5.15D-07 OVMax= 1.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.04D+00 4.11D-01 7.61D-01 7.78D-01 E= -2210.06743444895 Delta-E= -0.000000039344 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06743444895 IErMin= 6 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.155D-01 0.599D-02 0.120D+00 0.405D+00 0.456D+00 Coeff: -0.180D-02 0.155D-01 0.599D-02 0.120D+00 0.405D+00 0.456D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.19D-05 DE=-3.93D-08 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.28D-07 CP: 1.00D+00 1.04D+00 4.13D-01 7.82D-01 8.87D-01 CP: 8.55D-01 E= -2210.06743446698 Delta-E= -0.000000018026 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06743446698 IErMin= 7 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.222D-01-0.144D-01 0.407D-01 0.212D+00 0.333D+00 Coeff-Com: 0.451D+00 Coeff: 0.213D-04-0.222D-01-0.144D-01 0.407D-01 0.212D+00 0.333D+00 Coeff: 0.451D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=1.55D-05 DE=-1.80D-08 OVMax= 6.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.04D+00 4.12D-01 8.10D-01 9.03D-01 CP: 1.00D+00 8.30D-01 E= -2210.06743447136 Delta-E= -0.000000004382 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06743447136 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-03-0.230D-01-0.136D-01-0.189D-02 0.657D-01 0.136D+00 Coeff-Com: 0.349D+00 0.488D+00 Coeff: 0.532D-03-0.230D-01-0.136D-01-0.189D-02 0.657D-01 0.136D+00 Coeff: 0.349D+00 0.488D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=9.02D-06 DE=-4.38D-09 OVMax= 4.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.04D+00 4.13D-01 8.27D-01 9.30D-01 CP: 9.99D-01 1.00D+00 9.09D-01 E= -2210.06743447273 Delta-E= -0.000000001371 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06743447273 IErMin= 9 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 8.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.902D-02-0.500D-02-0.923D-02 0.212D-03 0.111D-01 Coeff-Com: 0.110D+00 0.319D+00 0.583D+00 Coeff: 0.301D-03-0.902D-02-0.500D-02-0.923D-02 0.212D-03 0.111D-01 Coeff: 0.110D+00 0.319D+00 0.583D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.41D-06 DE=-1.37D-09 OVMax= 3.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.04D+00 4.13D-01 8.32D-01 9.48D-01 CP: 1.02D+00 1.04D+00 1.08D+00 1.07D+00 E= -2210.06743447283 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06743447283 IErMin=10 ErrMin= 4.92D-07 ErrMax= 4.92D-07 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-04 0.739D-03 0.657D-03-0.536D-02-0.149D-01-0.253D-01 Coeff-Com: -0.433D-01 0.452D-01 0.490D+00 0.552D+00 Coeff: 0.420D-04 0.739D-03 0.657D-03-0.536D-02-0.149D-01-0.253D-01 Coeff: -0.433D-01 0.452D-01 0.490D+00 0.552D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.96D-06 DE=-1.00D-10 OVMax= 2.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 1.04D+00 4.13D-01 8.33D-01 9.52D-01 CP: 1.05D+00 1.10D+00 1.17D+00 1.26D+00 7.63D-01 E= -2210.06743447299 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06743447299 IErMin=11 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.279D-02 0.173D-02-0.225D-02-0.138D-01-0.268D-01 Coeff-Com: -0.616D-01-0.440D-01 0.252D+00 0.455D+00 0.437D+00 Coeff: -0.397D-04 0.279D-02 0.173D-02-0.225D-02-0.138D-01-0.268D-01 Coeff: -0.616D-01-0.440D-01 0.252D+00 0.455D+00 0.437D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.36D-06 DE=-1.66D-10 OVMax= 8.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.04D+00 4.13D-01 8.34D-01 9.54D-01 CP: 1.06D+00 1.12D+00 1.22D+00 1.34D+00 8.89D-01 CP: 7.49D-01 E= -2210.06743447296 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.06743447299 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.198D-02 0.116D-02-0.400D-03-0.679D-02-0.145D-01 Coeff-Com: -0.378D-01-0.504D-01 0.819D-01 0.220D+00 0.272D+00 0.533D+00 Coeff: -0.393D-04 0.198D-02 0.116D-02-0.400D-03-0.679D-02-0.145D-01 Coeff: -0.378D-01-0.504D-01 0.819D-01 0.220D+00 0.272D+00 0.533D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=6.51D-07 DE= 3.82D-11 OVMax= 4.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.04D+00 4.13D-01 8.35D-01 9.55D-01 CP: 1.06D+00 1.13D+00 1.24D+00 1.39D+00 9.22D-01 CP: 7.79D-01 1.12D+00 E= -2210.06743447294 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2210.06743447299 IErMin=13 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.757D-03 0.404D-03 0.449D-03-0.991D-03-0.323D-02 Coeff-Com: -0.117D-01-0.264D-01-0.763D-02 0.351D-01 0.716D-01 0.384D+00 Coeff-Com: 0.557D+00 Coeff: -0.215D-04 0.757D-03 0.404D-03 0.449D-03-0.991D-03-0.323D-02 Coeff: -0.117D-01-0.264D-01-0.763D-02 0.351D-01 0.716D-01 0.384D+00 Coeff: 0.557D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.05D-07 DE= 1.73D-11 OVMax= 2.10D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 1.04D+00 4.13D-01 8.35D-01 9.56D-01 CP: 1.06D+00 1.14D+00 1.25D+00 1.42D+00 9.50D-01 CP: 8.15D-01 1.23D+00 8.50D-01 E= -2210.06743447295 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -2210.06743447299 IErMin=14 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 6.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-05 0.449D-04 0.590D-05 0.366D-03 0.994D-03 0.140D-02 Coeff-Com: 0.116D-02-0.550D-02-0.211D-01-0.254D-01-0.168D-01 0.141D+00 Coeff-Com: 0.406D+00 0.518D+00 Coeff: -0.561D-05 0.449D-04 0.590D-05 0.366D-03 0.994D-03 0.140D-02 Coeff: 0.116D-02-0.550D-02-0.211D-01-0.254D-01-0.168D-01 0.141D+00 Coeff: 0.406D+00 0.518D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=8.50D-08 DE=-1.55D-11 OVMax= 5.60D-07 SCF Done: E(RB+HF-LYP) = -2210.06743447 A.U. after 14 cycles Convg = 0.4071D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521208174432D+03 PE=-1.273636939498D+04 EE= 5.328713185910D+03 Leave Link 502 at Tue Jul 29 17:41:27 2008, MaxMem= 1009254400 cpu: 2165.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6738 LenP2D= 26227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 17:41:48 2008, MaxMem= 1009254400 cpu: 42.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 17:41:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 17:44:34 2008, MaxMem= 1009254400 cpu: 575.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.21572425D-02-5.08485835D-04-3.94958564D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002361835 -0.000009435 -0.003514870 2 29 0.001560549 0.000013887 -0.000073726 3 29 -0.000641299 -0.000040940 -0.000072658 4 29 -0.001130890 -0.000078166 -0.000430784 5 29 -0.000321508 0.000752778 -0.000071692 6 29 -0.000573447 0.000355398 0.000334581 7 29 0.000256562 0.000054083 0.000509969 8 29 0.000355527 -0.000045817 0.000312251 9 29 -0.000865888 -0.000393615 0.000417980 10 29 -0.000173584 -0.000625141 0.000012956 11 7 -0.000932873 0.000004569 0.002192809 12 6 -0.000777911 0.000007789 0.000157479 13 6 0.000855337 0.000007344 0.000222975 14 6 -0.000068734 -0.000005183 -0.000077138 15 1 0.000310544 -0.000001970 0.000019832 16 6 0.000142750 -0.000002788 -0.000154349 17 1 -0.000304668 -0.000000769 0.000034596 18 6 -0.000052877 0.000006484 0.000434262 19 1 0.000126860 0.000003568 -0.000048511 20 1 -0.000131229 0.000002111 -0.000042755 21 1 0.000004944 -0.000004186 -0.000163207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514870 RMS 0.000725406 Leave Link 716 at Tue Jul 29 17:44:47 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002558148 RMS 0.000228109 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.66D+00 RLast= 6.92D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01230 0.02057 0.02064 0.02097 0.02114 Eigenvalues --- 0.02141 0.02176 0.02207 0.02349 0.03054 Eigenvalues --- 0.03811 0.05531 0.05622 0.05787 0.06043 Eigenvalues --- 0.06343 0.06793 0.06982 0.07012 0.07117 Eigenvalues --- 0.07595 0.07970 0.08065 0.08128 0.08200 Eigenvalues --- 0.08885 0.09104 0.09366 0.09813 0.10505 Eigenvalues --- 0.12022 0.12440 0.13505 0.13543 0.14696 Eigenvalues --- 0.14768 0.14927 0.16000 0.16000 0.16001 Eigenvalues --- 0.16184 0.16605 0.22001 0.22254 0.24189 Eigenvalues --- 0.24973 0.33176 0.33601 0.33872 0.33968 Eigenvalues --- 0.36049 0.41033 0.44060 0.45265 0.46003 Eigenvalues --- 0.54820 0.620341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21975549D-04. Quartic linear search produced a step of 1.28636. Iteration 1 RMS(Cart)= 0.00720755 RMS(Int)= 0.00010396 Iteration 2 RMS(Cart)= 0.00007585 RMS(Int)= 0.00008895 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93789 -0.00010 0.00097 -0.00282 -0.00177 4.93612 R2 5.02339 0.00050 0.02706 0.00813 0.03520 5.05859 R3 5.04825 0.00047 0.02445 0.00766 0.03210 5.08035 R4 4.93454 -0.00013 0.00035 -0.00310 -0.00265 4.93189 R5 4.00861 -0.00256 0.01934 -0.01781 0.00153 4.01014 R6 5.31765 -0.00054 -0.01295 -0.01327 -0.02620 5.29145 R7 4.76001 0.00071 0.03818 0.00952 0.04769 4.80769 R8 4.99306 -0.00018 0.00490 -0.00496 -0.00002 4.99304 R9 4.98166 -0.00019 0.00501 -0.00512 -0.00012 4.98155 R10 4.61110 -0.00028 -0.00019 -0.00256 -0.00280 4.60830 R11 4.81542 -0.00014 -0.00178 -0.00272 -0.00451 4.81091 R12 4.81390 -0.00016 -0.00189 -0.00248 -0.00436 4.80954 R13 4.60993 -0.00027 -0.00412 -0.00227 -0.00643 4.60350 R14 4.62228 -0.00006 -0.00339 -0.00213 -0.00552 4.61676 R15 4.80160 0.00002 -0.00193 -0.00062 -0.00257 4.79903 R16 4.80131 0.00006 0.00193 -0.00008 0.00185 4.80316 R17 4.61953 0.00000 0.00349 -0.00146 0.00204 4.62158 R18 4.83389 -0.00010 0.00293 -0.00152 0.00142 4.83531 R19 4.82349 -0.00019 -0.00267 -0.00327 -0.00594 4.81755 R20 4.55758 -0.00029 -0.00633 -0.00289 -0.00909 4.54849 R21 4.55497 -0.00038 -0.00841 -0.00156 -0.01018 4.54479 R22 4.55582 -0.00015 -0.00951 -0.00180 -0.01151 4.54431 R23 4.56469 -0.00038 -0.00961 -0.00410 -0.01359 4.55110 R24 4.81307 -0.00011 0.00129 -0.00222 -0.00094 4.81213 R25 4.83942 -0.00013 0.00076 -0.00204 -0.00125 4.83817 R26 2.57140 -0.00036 -0.00348 0.00065 -0.00283 2.56857 R27 2.57195 -0.00046 -0.00416 0.00053 -0.00363 2.56832 R28 2.65333 0.00001 0.00204 -0.00101 0.00103 2.65436 R29 2.05202 0.00027 0.00087 0.00065 0.00152 2.05355 R30 2.65344 0.00005 0.00234 -0.00094 0.00139 2.65483 R31 2.05164 0.00028 0.00098 0.00063 0.00161 2.05325 R32 2.66099 -0.00015 -0.00112 0.00042 -0.00069 2.66030 R33 2.05101 0.00013 0.00033 0.00025 0.00058 2.05159 R34 2.66127 -0.00021 -0.00142 0.00031 -0.00111 2.66016 R35 2.05099 0.00014 0.00030 0.00028 0.00058 2.05157 R36 2.05281 0.00016 0.00155 -0.00019 0.00136 2.05416 A1 1.40685 -0.00016 -0.00764 -0.00172 -0.00934 1.39751 A2 2.42508 0.00023 0.01025 0.00458 0.01464 2.43972 A3 1.40456 -0.00018 -0.00779 -0.00193 -0.00970 1.39486 A4 2.45431 -0.00006 -0.00209 -0.00259 -0.00477 2.44954 A5 2.45120 -0.00007 -0.00242 -0.00279 -0.00528 2.44592 A6 2.42429 0.00024 0.01003 0.00458 0.01440 2.43869 A7 1.41950 0.00002 -0.00241 0.00099 -0.00143 1.41807 A8 1.41258 -0.00009 -0.00376 0.00008 -0.00377 1.40881 A9 2.05682 0.00013 0.00590 0.00201 0.00791 2.06473 A10 2.05619 0.00011 0.00579 0.00169 0.00749 2.06368 A11 1.76153 -0.00005 -0.00105 -0.00013 -0.00122 1.76031 A12 1.55658 -0.00006 -0.00146 -0.00087 -0.00241 1.55417 A13 1.76275 -0.00002 -0.00022 0.00015 -0.00011 1.76264 A14 2.16038 -0.00021 -0.00502 -0.00344 -0.00850 2.15188 A15 2.15773 -0.00021 -0.00595 -0.00344 -0.00941 2.14832 A16 1.76113 -0.00012 -0.00240 -0.00103 -0.00349 1.75765 A17 1.55216 -0.00016 -0.00240 -0.00113 -0.00363 1.54853 A18 1.75687 -0.00011 -0.00239 -0.00093 -0.00339 1.75349 A19 2.16666 -0.00001 -0.00186 -0.00125 -0.00319 2.16347 A20 2.06700 0.00020 0.00743 0.00286 0.01023 2.07723 A21 1.58669 0.00012 0.00224 0.00110 0.00343 1.59012 A22 1.76036 0.00002 -0.00119 0.00004 -0.00110 1.75926 A23 1.76410 0.00005 0.00028 0.00083 0.00116 1.76526 A24 2.13072 0.00010 0.00404 0.00067 0.00467 2.13539 A25 2.14411 0.00017 0.00761 0.00244 0.01002 2.15413 A26 1.77616 0.00001 0.00014 -0.00001 0.00013 1.77629 A27 1.77055 -0.00004 -0.00023 -0.00063 -0.00088 1.76967 A28 1.56745 0.00001 -0.00037 -0.00027 -0.00064 1.56681 A29 2.13666 0.00010 0.00492 0.00095 0.00585 2.14251 A30 2.11627 -0.00002 -0.00007 -0.00101 -0.00113 2.11514 A31 1.78935 0.00008 0.00237 0.00082 0.00322 1.79257 A32 1.77224 -0.00004 0.00036 -0.00028 0.00007 1.77231 A33 1.57569 -0.00003 -0.00035 0.00000 -0.00034 1.57535 A34 2.12754 0.00010 0.00444 0.00092 0.00535 2.13289 A35 2.11214 -0.00002 -0.00017 -0.00099 -0.00123 2.11092 A36 1.78720 0.00007 0.00231 0.00067 0.00300 1.79020 A37 1.56571 -0.00003 0.00058 0.00005 0.00063 1.56635 A38 1.77007 -0.00004 0.00005 -0.00043 -0.00039 1.76968 A39 2.13253 0.00012 0.00432 0.00068 0.00496 2.13749 A40 2.14449 0.00022 0.00903 0.00296 0.01197 2.15646 A41 1.77684 0.00005 0.00074 0.00037 0.00110 1.77794 A42 1.57431 0.00005 0.00013 0.00022 0.00035 1.57467 A43 1.77041 0.00001 0.00020 -0.00021 -0.00002 1.77039 A44 2.07201 0.00019 0.00660 0.00275 0.00929 2.08130 A45 2.16767 -0.00002 -0.00123 -0.00126 -0.00255 2.16512 A46 1.58755 0.00010 0.00159 0.00089 0.00256 1.59011 A47 1.76547 0.00001 -0.00151 -0.00018 -0.00165 1.76382 A48 1.76300 0.00002 -0.00077 0.00049 -0.00025 1.76275 A49 2.08043 0.00000 -0.00236 -0.00024 -0.00260 2.07783 A50 2.12840 0.00003 0.00314 -0.00051 0.00263 2.13103 A51 2.07435 -0.00003 -0.00079 0.00075 -0.00003 2.07432 A52 2.13352 0.00010 0.00162 -0.00060 0.00102 2.13454 A53 2.02780 0.00011 0.00131 0.00132 0.00263 2.03043 A54 2.12187 -0.00021 -0.00293 -0.00072 -0.00366 2.11821 A55 2.13386 0.00010 0.00149 -0.00056 0.00094 2.13480 A56 2.03001 0.00009 0.00076 0.00133 0.00209 2.03210 A57 2.11931 -0.00019 -0.00226 -0.00077 -0.00303 2.11629 A58 2.07495 -0.00009 -0.00160 0.00012 -0.00148 2.07347 A59 2.09170 0.00003 0.00190 -0.00086 0.00104 2.09275 A60 2.11654 0.00006 -0.00030 0.00074 0.00044 2.11697 A61 2.07439 -0.00007 -0.00138 0.00010 -0.00128 2.07310 A62 2.09216 0.00001 0.00165 -0.00091 0.00075 2.09291 A63 2.11664 0.00006 -0.00027 0.00081 0.00054 2.11718 A64 2.07530 0.00000 0.00066 0.00018 0.00084 2.07614 A65 2.10399 0.00000 -0.00033 -0.00012 -0.00044 2.10354 A66 2.10389 0.00000 -0.00033 -0.00006 -0.00040 2.10350 D1 -0.62494 -0.00015 -0.00778 -0.00308 -0.01089 -0.63583 D2 0.57918 -0.00008 -0.00299 -0.00191 -0.00489 0.57429 D3 2.50613 0.00011 0.00424 0.00360 0.00806 2.51419 D4 -2.57293 0.00018 0.00903 0.00477 0.01406 -2.55887 D5 0.58934 -0.00002 -0.00350 -0.00190 -0.00537 0.58397 D6 -0.61198 -0.00006 -0.00512 -0.00176 -0.00680 -0.61878 D7 -2.55915 0.00027 0.01020 0.00551 0.01539 -2.54376 D8 2.52271 0.00023 0.00858 0.00565 0.01396 2.53668 D9 -0.59037 0.00001 0.00270 0.00176 0.00443 -0.58594 D10 0.60618 0.00005 0.00499 0.00160 0.00651 0.61269 D11 2.56207 -0.00026 -0.01000 -0.00522 -0.01491 2.54716 D12 -2.52456 -0.00022 -0.00771 -0.00538 -0.01283 -2.53739 D13 0.62713 0.00018 0.00837 0.00351 0.01191 0.63904 D14 -0.57703 0.00007 0.00368 0.00197 0.00563 -0.57140 D15 -2.50780 -0.00010 -0.00462 -0.00359 -0.00843 -2.51623 D16 2.57122 -0.00020 -0.00931 -0.00512 -0.01471 2.55651 D17 -0.77645 -0.00021 -0.00882 -0.00537 -0.01452 -0.79098 D18 2.36218 -0.00020 -0.00920 -0.00521 -0.01474 2.34744 D19 -2.35074 -0.00022 -0.01038 -0.00557 -0.01572 -2.36646 D20 0.78789 -0.00021 -0.01076 -0.00540 -0.01593 0.77196 D21 2.34884 0.00020 0.00994 0.00503 0.01473 2.36357 D22 -0.79572 0.00020 0.00956 0.00519 0.01451 -0.78120 D23 0.78051 0.00022 0.00991 0.00549 0.01574 0.79625 D24 -2.36405 0.00022 0.00953 0.00566 0.01553 -2.34852 D25 -0.56366 0.00000 -0.00073 -0.00068 -0.00144 -0.56510 D26 0.56511 0.00001 0.00130 0.00081 0.00210 0.56720 D27 0.60189 -0.00013 -0.00430 -0.00187 -0.00610 0.59579 D28 -0.61180 0.00012 0.00373 0.00176 0.00545 -0.60635 D29 0.46417 0.00025 0.01176 0.00558 0.01726 0.48143 D30 -0.70074 0.00020 0.01041 0.00469 0.01516 -0.68558 D31 0.70648 -0.00021 -0.01095 -0.00485 -0.01583 0.69065 D32 -0.46401 -0.00022 -0.01082 -0.00524 -0.01601 -0.48002 D33 -1.05028 0.00000 0.00052 0.00034 0.00084 -1.04943 D34 0.00876 0.00006 0.00138 0.00111 0.00248 0.01124 D35 0.01438 0.00001 0.00127 0.00026 0.00152 0.01590 D36 1.07343 0.00007 0.00214 0.00103 0.00315 1.07658 D37 1.55888 0.00025 0.01236 0.00468 0.01710 1.57598 D38 0.40285 0.00004 0.00383 0.00144 0.00528 0.40812 D39 0.48651 0.00020 0.00903 0.00374 0.01285 0.49936 D40 -0.66952 0.00000 0.00050 0.00050 0.00102 -0.66850 D41 -1.55945 -0.00028 -0.01247 -0.00523 -0.01777 -1.57722 D42 -0.39620 -0.00004 -0.00376 -0.00168 -0.00543 -0.40163 D43 -0.48473 -0.00024 -0.00997 -0.00433 -0.01439 -0.49912 D44 0.67853 -0.00001 -0.00125 -0.00078 -0.00205 0.67647 D45 -0.01439 -0.00001 -0.00125 -0.00026 -0.00149 -0.01589 D46 -1.07483 -0.00006 -0.00163 -0.00092 -0.00254 -1.07737 D47 1.04836 0.00001 -0.00055 -0.00017 -0.00071 1.04765 D48 -0.01207 -0.00004 -0.00092 -0.00084 -0.00175 -0.01383 D49 1.04320 -0.00007 -0.00186 -0.00075 -0.00261 1.04060 D50 -0.01890 -0.00010 -0.00148 -0.00074 -0.00224 -0.02115 D51 -0.01436 -0.00001 -0.00125 -0.00025 -0.00149 -0.01584 D52 -1.07646 -0.00004 -0.00087 -0.00024 -0.00112 -1.07759 D53 -1.60377 0.00017 0.00756 0.00404 0.01154 -1.59223 D54 -0.47969 0.00013 0.00523 0.00265 0.00781 -0.47188 D55 -0.45325 -0.00006 0.00104 0.00083 0.00186 -0.45139 D56 0.67083 -0.00010 -0.00129 -0.00055 -0.00187 0.66896 D57 1.61201 -0.00016 -0.00598 -0.00404 -0.00999 1.60202 D58 0.49471 -0.00012 -0.00431 -0.00272 -0.00697 0.48774 D59 0.45548 0.00006 -0.00055 -0.00089 -0.00143 0.45405 D60 -0.66182 0.00010 0.00112 0.00042 0.00159 -0.66023 D61 0.01436 0.00001 0.00126 0.00025 0.00150 0.01586 D62 1.07575 0.00004 0.00158 0.00033 0.00190 1.07766 D63 -1.04602 0.00007 0.00150 0.00087 0.00236 -1.04365 D64 0.01538 0.00010 0.00182 0.00095 0.00277 0.01814 D65 -1.48065 -0.00021 -0.01064 -0.00353 -0.01410 -1.49475 D66 -0.35471 -0.00022 -0.01032 -0.00435 -0.01462 -0.36933 D67 -0.43086 0.00007 0.00068 0.00109 0.00184 -0.42903 D68 0.69508 0.00007 0.00100 0.00027 0.00131 0.69639 D69 1.66886 -0.00006 -0.00232 -0.00230 -0.00477 1.66409 D70 0.52152 -0.00011 -0.00625 -0.00325 -0.00960 0.51192 D71 0.45203 0.00001 0.00272 0.00024 0.00289 0.45492 D72 -0.69531 -0.00004 -0.00121 -0.00071 -0.00194 -0.69725 D73 -0.00217 0.00002 -0.00048 -0.00014 -0.00061 -0.00279 D74 1.06232 0.00004 0.00109 0.00005 0.00116 1.06348 D75 -1.06758 0.00000 -0.00116 -0.00002 -0.00120 -1.06878 D76 -0.00309 0.00001 0.00040 0.00017 0.00058 -0.00251 D77 -1.06251 -0.00002 -0.00001 0.00009 0.00010 -1.06241 D78 0.00040 0.00003 0.00137 0.00037 0.00174 0.00214 D79 0.00308 -0.00001 -0.00040 -0.00017 -0.00057 0.00251 D80 1.06599 0.00003 0.00097 0.00011 0.00107 1.06705 D81 1.07452 0.00002 0.00137 0.00028 0.00165 1.07617 D82 0.00312 -0.00001 0.00006 -0.00007 -0.00001 0.00311 D83 0.00308 -0.00001 -0.00040 -0.00017 -0.00057 0.00251 D84 -1.06831 -0.00004 -0.00172 -0.00053 -0.00224 -1.07055 D85 -0.00830 -0.00003 -0.00013 0.00032 0.00017 -0.00813 D86 1.05926 0.00001 0.00065 0.00017 0.00083 1.06009 D87 -1.07065 -0.00002 -0.00038 0.00032 -0.00009 -1.07074 D88 -0.00308 0.00001 0.00040 0.00017 0.00057 -0.00251 D89 -1.66581 0.00007 0.00151 0.00233 0.00397 -1.66184 D90 -0.44423 -0.00001 -0.00314 -0.00032 -0.00340 -0.44763 D91 -0.53088 0.00013 0.00641 0.00341 0.00991 -0.52097 D92 0.69071 0.00005 0.00176 0.00075 0.00254 0.69325 D93 1.48234 0.00019 0.00834 0.00311 0.01139 1.49373 D94 0.43127 -0.00007 -0.00130 -0.00124 -0.00260 0.42867 D95 0.35496 0.00016 0.00758 0.00357 0.01112 0.36608 D96 -0.69611 -0.00010 -0.00206 -0.00077 -0.00287 -0.69899 D97 3.13879 0.00000 -0.00022 0.00001 -0.00021 3.13859 D98 -0.00280 0.00000 -0.00033 0.00014 -0.00019 -0.00299 D99 0.00007 0.00000 0.00014 -0.00015 0.00000 0.00007 D100 -3.14152 0.00000 0.00003 -0.00002 0.00001 -3.14151 D101 -3.13867 0.00000 0.00029 -0.00003 0.00026 -3.13841 D102 0.00286 0.00000 0.00041 -0.00009 0.00033 0.00319 D103 -0.00003 0.00000 -0.00009 0.00014 0.00004 0.00001 D104 3.14150 0.00000 0.00003 0.00007 0.00011 -3.14158 D105 -0.00007 0.00000 -0.00017 0.00011 -0.00005 -0.00012 D106 -3.14159 0.00000 -0.00018 0.00002 -0.00017 3.14143 D107 3.14152 0.00000 -0.00004 -0.00002 -0.00006 3.14146 D108 0.00000 0.00000 -0.00006 -0.00012 -0.00018 -0.00017 D109 -0.00001 0.00000 0.00006 -0.00009 -0.00003 -0.00004 D110 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D111 -3.14154 0.00000 -0.00007 -0.00003 -0.00010 3.14155 D112 0.00001 0.00000 -0.00012 0.00008 -0.00004 -0.00003 D113 0.00003 0.00000 0.00013 -0.00007 0.00006 0.00010 D114 3.14158 0.00000 0.00053 -0.00018 0.00034 -3.14126 D115 3.14155 0.00000 0.00015 0.00003 0.00018 -3.14146 D116 -0.00009 0.00000 0.00055 -0.00009 0.00046 0.00037 D117 0.00001 0.00000 -0.00008 0.00006 -0.00003 -0.00002 D118 -3.14154 0.00000 -0.00048 0.00017 -0.00031 3.14134 D119 -3.14154 0.00000 -0.00003 -0.00006 -0.00009 3.14156 D120 0.00010 0.00000 -0.00042 0.00006 -0.00037 -0.00027 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.037761 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-1.155140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 17:44:59 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.056847 -0.000344 0.076724 2 29 0 0.104241 0.001293 6.304531 3 29 0 1.935781 0.004342 4.186489 4 29 0 -1.544588 -0.006808 4.367046 5 29 0 0.205117 -1.710301 4.294182 6 29 0 1.297269 -1.201089 2.036964 7 29 0 -1.106099 -1.199631 2.168374 8 29 0 -1.115272 1.205089 2.174482 9 29 0 1.289137 1.203895 2.036966 10 29 0 0.197907 1.707835 4.297525 11 7 0 -0.000538 0.002507 -2.044575 12 6 0 1.169402 0.004488 -2.736486 13 6 0 -1.170968 -0.001242 -2.735385 14 6 0 1.211073 0.002877 -4.140495 15 1 0 2.080108 0.007398 -2.143609 16 6 0 -1.214234 -0.003157 -4.139594 17 1 0 -2.082012 -0.002701 -2.143310 18 6 0 -0.001886 -0.001074 -4.855007 19 1 0 2.167812 0.004713 -4.653617 20 1 0 -2.171461 -0.006180 -4.651775 21 1 0 -0.002327 -0.002713 -5.942023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.227988 0.000000 3 Cu 4.518914 2.800116 0.000000 4 Cu 4.579465 2.544121 3.485067 0.000000 5 Cu 4.553338 2.642202 2.438605 2.443085 0.000000 6 Cu 2.612083 4.591423 2.545824 3.864161 2.558735 7 Cu 2.676889 4.473806 3.843875 2.539539 2.549339 8 Cu 2.688405 4.471425 3.846932 2.541720 3.838757 9 Cu 2.609843 4.589373 2.545098 3.863298 3.842221 10 Cu 4.555539 2.636121 2.436068 2.445633 3.418146 11 N 2.122077 8.349764 6.524990 6.594927 6.569311 12 C 3.025220 9.103547 6.965265 7.604343 7.300729 13 C 3.068467 9.129417 7.587111 7.112254 7.364055 14 C 4.372320 10.503507 8.358461 8.942708 8.665490 15 H 3.003918 8.676126 6.331744 7.451660 6.921794 16 C 4.403747 10.527020 8.902039 8.513053 8.721093 17 H 3.082738 8.726153 7.497270 6.532502 7.041886 18 C 4.932081 11.160043 9.246796 9.350199 9.309778 19 H 5.179993 11.150756 8.843151 9.754712 9.319687 20 H 5.227245 11.190152 9.745996 9.040580 9.411817 21 H 6.019038 12.247018 10.312277 10.423794 10.379729 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.406959 0.000000 8 Cu 3.410126 2.404746 0.000000 9 Cu 2.404998 3.395786 2.408338 0.000000 10 Cu 3.844551 3.832372 2.546469 2.560247 0.000000 11 N 4.448810 4.518445 4.526509 4.445849 6.570370 12 C 4.924997 5.539446 5.547864 4.923288 7.302226 13 C 5.505192 5.048485 5.056198 5.502709 7.365907 14 C 6.294281 6.827675 6.836383 6.293614 8.667963 15 H 4.421591 5.495637 5.503710 4.419779 6.922599 16 C 6.774404 6.421347 6.429402 6.773015 8.723910 17 H 5.507301 4.579920 4.586575 5.504110 7.043317 18 C 7.115273 7.209973 7.218599 7.114632 9.312848 19 H 6.853881 7.662148 7.670886 6.853759 9.322237 20 H 7.628835 7.005266 7.012880 7.627534 9.414973 21 H 8.172471 8.272210 8.281007 8.172395 10.383372 11 12 13 14 15 11 N 0.000000 12 C 1.359229 0.000000 13 C 1.359095 2.340377 0.000000 14 C 2.420926 1.404628 2.765586 0.000000 15 H 2.083007 1.086691 3.304507 2.177797 0.000000 16 C 2.421197 2.765952 1.404876 2.425314 3.851851 17 H 2.083821 3.305087 1.086534 3.851387 4.162132 18 C 2.810435 2.420760 2.420650 1.407768 3.418545 19 H 3.392469 2.161531 3.850598 1.085656 2.511542 20 H 3.392708 3.850949 2.161841 3.420968 4.936286 21 H 3.897451 3.412985 3.412953 2.172066 4.331811 16 17 18 19 20 16 C 0.000000 17 H 2.176737 0.000000 18 C 1.407696 3.417634 0.000000 19 H 3.420895 4.935859 2.179032 0.000000 20 H 1.085643 2.510061 2.179079 4.339287 0.000000 21 H 2.171973 4.330739 1.087017 2.523797 2.523865 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3229188 0.0882124 0.0866707 Leave Link 202 at Tue Jul 29 17:45:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3675.2599098882 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:45:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6737 LenP2D= 26227. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 17:45:39 2008, MaxMem= 1009254400 cpu: 24.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 17:45:52 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2358.20258580851 Leave Link 401 at Tue Jul 29 17:46:17 2008, MaxMem= 1009254400 cpu: 51.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06747525930 DIIS: error= 4.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06747525930 IErMin= 1 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=7.39D-03 OVMax= 4.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.71D-04 CP: 1.00D+00 E= -2210.06758691723 Delta-E= -0.000111657933 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06758691723 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.221D+00 0.779D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.221D+00 0.779D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=1.41D-03 DE=-1.12D-04 OVMax= 1.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.41D-05 CP: 1.00D+00 1.00D+00 E= -2210.06755252550 Delta-E= 0.000034391729 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06758691723 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 3.52D-04 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: -0.123D-01 0.664D+00 0.348D+00 Coeff-En: 0.000D+00 0.713D+00 0.287D+00 Coeff: -0.428D-02 0.696D+00 0.308D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=8.80D-04 DE= 3.44D-05 OVMax= 1.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.03D+00 4.04D-01 E= -2210.06759999346 Delta-E= -0.000047467965 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06759999346 IErMin= 4 ErrMin= 7.48D-05 ErrMax= 7.48D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.409D+00 0.181D+00 0.425D+00 Coeff: -0.149D-01 0.409D+00 0.181D+00 0.425D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=3.28D-04 DE=-4.75D-05 OVMax= 5.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 1.03D+00 3.80D-01 7.34D-01 E= -2210.06760147621 Delta-E= -0.000001482750 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06760147621 IErMin= 5 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.140D+00 0.546D-01 0.256D+00 0.555D+00 Coeff: -0.630D-02 0.140D+00 0.546D-01 0.256D+00 0.555D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=8.20D-05 DE=-1.48D-06 OVMax= 2.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.04D+00 3.77D-01 7.20D-01 8.42D-01 E= -2210.06760157502 Delta-E= -0.000000098802 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06760157502 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.251D-01 0.471D-02 0.127D+00 0.457D+00 0.388D+00 Coeff: -0.205D-02 0.251D-01 0.471D-02 0.127D+00 0.457D+00 0.388D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.59D-05 DE=-9.88D-08 OVMax= 1.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.04D+00 3.80D-01 7.57D-01 9.44D-01 CP: 7.37D-01 E= -2210.06760162535 Delta-E= -0.000000050333 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06760162535 IErMin= 7 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.226D-01-0.133D-01 0.324D-01 0.245D+00 0.278D+00 Coeff-Com: 0.480D+00 Coeff: 0.195D-03-0.226D-01-0.133D-01 0.324D-01 0.245D+00 0.278D+00 Coeff: 0.480D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=2.43D-05 DE=-5.03D-08 OVMax= 8.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 1.04D+00 3.81D-01 7.82D-01 9.62D-01 CP: 8.11D-01 8.69D-01 E= -2210.06760163369 Delta-E= -0.000000008341 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06760163369 IErMin= 8 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 8.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.199D-01-0.975D-02 0.805D-03 0.978D-01 0.117D+00 Coeff-Com: 0.332D+00 0.481D+00 Coeff: 0.480D-03-0.199D-01-0.975D-02 0.805D-03 0.978D-01 0.117D+00 Coeff: 0.332D+00 0.481D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=9.11D-06 DE=-8.34D-09 OVMax= 4.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.04D+00 3.82D-01 7.93D-01 9.87D-01 CP: 8.04D-01 9.96D-01 9.54D-01 E= -2210.06760163558 Delta-E= -0.000000001884 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06760163558 IErMin= 9 ErrMin= 9.85D-07 ErrMax= 9.85D-07 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.837D-02-0.357D-02-0.679D-02 0.112D-01 0.113D-01 Coeff-Com: 0.109D+00 0.373D+00 0.514D+00 Coeff: 0.286D-03-0.837D-02-0.357D-02-0.679D-02 0.112D-01 0.113D-01 Coeff: 0.109D+00 0.373D+00 0.514D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=6.03D-06 DE=-1.88D-09 OVMax= 3.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.04D+00 3.82D-01 7.95D-01 1.00D+00 CP: 8.25D-01 1.01D+00 1.10D+00 8.89D-01 E= -2210.06760163618 Delta-E= -0.000000000601 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06760163618 IErMin=10 ErrMin= 7.53D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04-0.723D-04 0.227D-03-0.420D-02-0.160D-01-0.207D-01 Coeff-Com: -0.299D-01 0.945D-01 0.398D+00 0.578D+00 Coeff: 0.542D-04-0.723D-04 0.227D-03-0.420D-02-0.160D-01-0.207D-01 Coeff: -0.299D-01 0.945D-01 0.398D+00 0.578D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.57D-06 DE=-6.01D-10 OVMax= 2.94D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.22D-08 CP: 1.00D+00 1.04D+00 3.82D-01 7.97D-01 1.00D+00 CP: 8.47D-01 1.06D+00 1.17D+00 1.12D+00 9.05D-01 E= -2210.06760163641 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06760163641 IErMin=11 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.205D-02 0.113D-02-0.174D-02-0.158D-01-0.208D-01 Coeff-Com: -0.520D-01-0.208D-01 0.178D+00 0.468D+00 0.462D+00 Coeff: -0.313D-04 0.205D-02 0.113D-02-0.174D-02-0.158D-01-0.208D-01 Coeff: -0.520D-01-0.208D-01 0.178D+00 0.468D+00 0.462D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=1.71D-06 DE=-2.33D-10 OVMax= 1.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.04D+00 3.82D-01 7.98D-01 1.01D+00 CP: 8.50D-01 1.08D+00 1.24D+00 1.18D+00 9.99D-01 CP: 7.41D-01 E= -2210.06760163651 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06760163651 IErMin=12 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 3.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.182D-02 0.917D-03-0.433D-03-0.961D-02-0.131D-01 Coeff-Com: -0.397D-01-0.414D-01 0.656D-01 0.273D+00 0.334D+00 0.429D+00 Coeff: -0.401D-04 0.182D-02 0.917D-03-0.433D-03-0.961D-02-0.131D-01 Coeff: -0.397D-01-0.414D-01 0.656D-01 0.273D+00 0.334D+00 0.429D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=7.47D-07 DE=-1.05D-10 OVMax= 5.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.04D+00 3.82D-01 7.99D-01 1.01D+00 CP: 8.52D-01 1.09D+00 1.27D+00 1.20D+00 1.03D+00 CP: 8.41D-01 9.79D-01 E= -2210.06760163659 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06760163659 IErMin=13 ErrMin= 4.90D-08 ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.555D-03 0.223D-03 0.418D-03-0.857D-03-0.150D-02 Coeff-Com: -0.933D-02-0.229D-01-0.182D-01 0.167D-01 0.430D-01 0.281D+00 Coeff-Com: 0.711D+00 Coeff: -0.191D-04 0.555D-03 0.223D-03 0.418D-03-0.857D-03-0.150D-02 Coeff: -0.933D-02-0.229D-01-0.182D-01 0.167D-01 0.430D-01 0.281D+00 Coeff: 0.711D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=6.01D-07 DE=-8.09D-11 OVMax= 4.23D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.28D-09 CP: 1.00D+00 1.04D+00 3.82D-01 7.99D-01 1.01D+00 CP: 8.54D-01 1.10D+00 1.28D+00 1.23D+00 1.08D+00 CP: 8.95D-01 1.14D+00 1.01D+00 E= -2210.06760163658 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06760163659 IErMin=14 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-05-0.211D-04-0.378D-04 0.320D-03 0.146D-02 0.180D-02 Coeff-Com: 0.209D-02-0.607D-02-0.226D-01-0.395D-01-0.438D-01 0.998D-01 Coeff-Com: 0.459D+00 0.547D+00 Coeff: -0.374D-05-0.211D-04-0.378D-04 0.320D-03 0.146D-02 0.180D-02 Coeff: 0.209D-02-0.607D-02-0.226D-01-0.395D-01-0.438D-01 0.998D-01 Coeff: 0.459D+00 0.547D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=1.69D-07 DE= 1.36D-11 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -2210.06760164 A.U. after 14 cycles Convg = 0.6335D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521214681597D+03 PE=-1.273413157751D+04 EE= 5.327589384389D+03 Leave Link 502 at Tue Jul 29 17:56:02 2008, MaxMem= 1009254400 cpu: 2230.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6737 LenP2D= 26227. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 17:56:24 2008, MaxMem= 1009254400 cpu: 40.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 17:56:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 17:59:09 2008, MaxMem= 1009254400 cpu: 571.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.61289766D-02-6.14525724D-04-3.95473804D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001599183 -0.000014860 -0.002837248 2 29 0.000873496 0.000007713 -0.000932428 3 29 -0.000325222 -0.000119296 0.000164882 4 29 -0.000656574 0.000118614 0.000107151 5 29 -0.000114088 0.000625371 0.000068353 6 29 -0.000204449 -0.000079964 0.000139160 7 29 0.000034891 -0.000309143 0.000117868 8 29 -0.000006120 0.000319355 0.000079397 9 29 -0.000340120 0.000027259 0.000220838 10 29 -0.000268774 -0.000580990 0.000116790 11 7 -0.000453683 -0.000011839 0.003567860 12 6 0.001463725 0.000015894 -0.000788353 13 6 -0.001576105 0.000010124 -0.000670982 14 6 -0.000047708 0.000006575 0.000486793 15 1 -0.000306427 -0.000002200 -0.000027951 16 6 -0.000003292 0.000003233 0.000530322 17 1 0.000297648 -0.000002810 -0.000063305 18 6 0.000028402 -0.000017834 -0.000845998 19 1 -0.000068884 -0.000006203 0.000136886 20 1 0.000070251 -0.000002007 0.000132033 21 1 0.000003851 0.000013008 0.000297931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567860 RMS 0.000738097 Leave Link 716 at Tue Jul 29 17:59:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002738149 RMS 0.000237513 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.45D+00 RLast= 1.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00820 0.02057 0.02064 0.02097 0.02114 Eigenvalues --- 0.02141 0.02177 0.02208 0.02349 0.03054 Eigenvalues --- 0.03811 0.05490 0.05597 0.05766 0.05937 Eigenvalues --- 0.06344 0.06506 0.06797 0.06986 0.07014 Eigenvalues --- 0.07562 0.07711 0.08066 0.08114 0.08194 Eigenvalues --- 0.08890 0.09065 0.09369 0.09728 0.10508 Eigenvalues --- 0.11510 0.12297 0.12424 0.13485 0.13523 Eigenvalues --- 0.14693 0.14754 0.16000 0.16000 0.16001 Eigenvalues --- 0.16132 0.16771 0.22001 0.22514 0.24221 Eigenvalues --- 0.25043 0.33176 0.33618 0.33932 0.33968 Eigenvalues --- 0.36475 0.41030 0.44072 0.45307 0.46009 Eigenvalues --- 0.54819 0.678481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30428758D-04. Quartic linear search produced a step of 0.74216. Iteration 1 RMS(Cart)= 0.00695749 RMS(Int)= 0.00013924 Iteration 2 RMS(Cart)= 0.00008878 RMS(Int)= 0.00012634 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93612 -0.00012 -0.00131 -0.00351 -0.00473 4.93139 R2 5.05859 0.00017 0.02612 0.00378 0.02990 5.08849 R3 5.08035 0.00019 0.02382 0.00401 0.02783 5.10818 R4 4.93189 -0.00014 -0.00197 -0.00367 -0.00553 4.92636 R5 4.01014 -0.00274 0.00114 -0.02891 -0.02778 3.98237 R6 5.29145 -0.00051 -0.01945 -0.01437 -0.03377 5.25768 R7 4.80769 0.00014 0.03539 0.00278 0.03817 4.84586 R8 4.99304 -0.00036 -0.00002 -0.00802 -0.00802 4.98502 R9 4.98155 -0.00037 -0.00009 -0.00830 -0.00840 4.97315 R10 4.60830 -0.00015 -0.00208 -0.00287 -0.00501 4.60329 R11 4.81091 -0.00009 -0.00334 -0.00243 -0.00579 4.80512 R12 4.80954 -0.00008 -0.00324 -0.00211 -0.00536 4.80418 R13 4.60350 -0.00003 -0.00477 -0.00123 -0.00605 4.59745 R14 4.61676 0.00007 -0.00409 -0.00121 -0.00530 4.61146 R15 4.79903 0.00009 -0.00191 0.00028 -0.00164 4.79739 R16 4.80316 0.00006 0.00137 -0.00023 0.00114 4.80429 R17 4.62158 -0.00002 0.00152 -0.00249 -0.00095 4.62063 R18 4.83531 -0.00013 0.00106 -0.00232 -0.00125 4.83406 R19 4.81755 -0.00014 -0.00441 -0.00310 -0.00751 4.81004 R20 4.54849 -0.00001 -0.00675 -0.00142 -0.00798 4.54052 R21 4.54479 -0.00002 -0.00756 0.00076 -0.00707 4.53772 R22 4.54431 0.00016 -0.00854 0.00083 -0.00799 4.53632 R23 4.55110 -0.00003 -0.01009 -0.00197 -0.01188 4.53922 R24 4.81213 -0.00013 -0.00070 -0.00283 -0.00354 4.80859 R25 4.83817 -0.00013 -0.00093 -0.00238 -0.00329 4.83488 R26 2.56857 0.00093 -0.00210 0.00118 -0.00092 2.56765 R27 2.56832 0.00099 -0.00270 0.00124 -0.00145 2.56686 R28 2.65436 -0.00037 0.00076 -0.00045 0.00031 2.65467 R29 2.05355 -0.00027 0.00113 -0.00038 0.00075 2.05430 R30 2.65483 -0.00039 0.00104 -0.00045 0.00059 2.65542 R31 2.05325 -0.00028 0.00119 -0.00039 0.00080 2.05406 R32 2.66030 0.00034 -0.00051 0.00033 -0.00018 2.66011 R33 2.05159 -0.00013 0.00043 -0.00020 0.00023 2.05182 R34 2.66016 0.00037 -0.00083 0.00032 -0.00051 2.65965 R35 2.05157 -0.00012 0.00043 -0.00020 0.00023 2.05180 R36 2.05416 -0.00030 0.00101 -0.00036 0.00064 2.05481 A1 1.39751 0.00001 -0.00693 -0.00010 -0.00702 1.39049 A2 2.43972 0.00013 0.01086 0.00360 0.01419 2.45391 A3 1.39486 -0.00001 -0.00720 -0.00038 -0.00758 1.38728 A4 2.44954 -0.00013 -0.00354 -0.00335 -0.00699 2.44255 A5 2.44592 -0.00014 -0.00392 -0.00355 -0.00754 2.43837 A6 2.43869 0.00014 0.01069 0.00364 0.01404 2.45273 A7 1.41807 0.00014 -0.00106 0.00223 0.00115 1.41923 A8 1.40881 0.00003 -0.00280 0.00124 -0.00167 1.40714 A9 2.06473 0.00002 0.00587 0.00100 0.00686 2.07159 A10 2.06368 -0.00001 0.00556 0.00058 0.00614 2.06982 A11 1.76031 -0.00003 -0.00091 0.00003 -0.00095 1.75936 A12 1.55417 -0.00007 -0.00179 -0.00090 -0.00281 1.55137 A13 1.76264 -0.00002 -0.00009 0.00016 0.00001 1.76265 A14 2.15188 -0.00019 -0.00631 -0.00344 -0.00978 2.14209 A15 2.14832 -0.00017 -0.00698 -0.00313 -0.01013 2.13820 A16 1.75765 -0.00007 -0.00259 -0.00075 -0.00342 1.75423 A17 1.54853 -0.00012 -0.00269 -0.00099 -0.00382 1.54471 A18 1.75349 -0.00006 -0.00251 -0.00062 -0.00322 1.75027 A19 2.16347 -0.00002 -0.00237 -0.00123 -0.00370 2.15977 A20 2.07723 0.00008 0.00759 0.00180 0.00932 2.08655 A21 1.59012 0.00010 0.00255 0.00099 0.00366 1.59378 A22 1.75926 0.00006 -0.00082 0.00051 -0.00026 1.75900 A23 1.76526 0.00008 0.00086 0.00110 0.00203 1.76729 A24 2.13539 0.00000 0.00347 -0.00024 0.00321 2.13860 A25 2.15413 0.00003 0.00744 0.00106 0.00847 2.16260 A26 1.77629 0.00001 0.00010 -0.00003 0.00007 1.77636 A27 1.76967 -0.00005 -0.00065 -0.00084 -0.00152 1.76815 A28 1.56681 0.00000 -0.00047 -0.00026 -0.00074 1.56608 A29 2.14251 -0.00001 0.00434 -0.00013 0.00422 2.14673 A30 2.11514 -0.00008 -0.00084 -0.00137 -0.00228 2.11286 A31 1.79257 0.00004 0.00239 0.00049 0.00292 1.79549 A32 1.77231 -0.00004 0.00005 -0.00051 -0.00048 1.77184 A33 1.57535 0.00000 -0.00026 0.00014 -0.00012 1.57523 A34 2.13289 -0.00001 0.00397 -0.00002 0.00395 2.13684 A35 2.11092 -0.00008 -0.00091 -0.00135 -0.00233 2.10859 A36 1.79020 0.00002 0.00223 0.00026 0.00252 1.79273 A37 1.56635 -0.00004 0.00047 -0.00015 0.00032 1.56667 A38 1.76968 -0.00006 -0.00029 -0.00065 -0.00096 1.76872 A39 2.13749 0.00001 0.00368 -0.00029 0.00335 2.14084 A40 2.15646 0.00005 0.00888 0.00135 0.01021 2.16667 A41 1.77794 0.00004 0.00082 0.00032 0.00114 1.77909 A42 1.57467 0.00004 0.00026 0.00027 0.00054 1.57521 A43 1.77039 -0.00001 -0.00001 -0.00036 -0.00039 1.77000 A44 2.08130 0.00009 0.00690 0.00191 0.00874 2.09004 A45 2.16512 -0.00004 -0.00189 -0.00146 -0.00342 2.16170 A46 1.59011 0.00009 0.00190 0.00091 0.00293 1.59304 A47 1.76382 0.00005 -0.00122 0.00031 -0.00085 1.76297 A48 1.76275 0.00006 -0.00018 0.00094 0.00082 1.76357 A49 2.07783 0.00019 -0.00193 0.00142 -0.00051 2.07732 A50 2.13103 -0.00021 0.00195 -0.00103 0.00093 2.13196 A51 2.07432 0.00003 -0.00002 -0.00040 -0.00042 2.07390 A52 2.13454 -0.00022 0.00076 -0.00011 0.00065 2.13519 A53 2.03043 -0.00004 0.00196 -0.00027 0.00168 2.03211 A54 2.11821 0.00026 -0.00271 0.00038 -0.00233 2.11588 A55 2.13480 -0.00022 0.00069 -0.00009 0.00060 2.13540 A56 2.03210 0.00000 0.00155 -0.00015 0.00140 2.03351 A57 2.11629 0.00022 -0.00225 0.00024 -0.00201 2.11428 A58 2.07347 0.00023 -0.00110 0.00053 -0.00057 2.07290 A59 2.09275 -0.00020 0.00077 -0.00066 0.00012 2.09287 A60 2.11697 -0.00002 0.00032 0.00012 0.00045 2.11742 A61 2.07310 0.00021 -0.00095 0.00050 -0.00045 2.07265 A62 2.09291 -0.00019 0.00056 -0.00065 -0.00010 2.09281 A63 2.11718 -0.00002 0.00040 0.00015 0.00055 2.11772 A64 2.07614 -0.00003 0.00062 -0.00044 0.00018 2.07632 A65 2.10354 0.00001 -0.00033 0.00020 -0.00013 2.10341 A66 2.10350 0.00002 -0.00029 0.00025 -0.00005 2.10345 D1 -0.63583 -0.00007 -0.00809 -0.00195 -0.01007 -0.64590 D2 0.57429 -0.00007 -0.00363 -0.00178 -0.00542 0.56888 D3 2.51419 0.00015 0.00598 0.00438 0.01070 2.52489 D4 -2.55887 0.00014 0.01044 0.00455 0.01536 -2.54352 D5 0.58397 -0.00001 -0.00399 -0.00148 -0.00543 0.57854 D6 -0.61878 0.00000 -0.00504 -0.00085 -0.00579 -0.62457 D7 -2.54376 0.00021 0.01142 0.00512 0.01608 -2.52769 D8 2.53668 0.00023 0.01036 0.00576 0.01571 2.55238 D9 -0.58594 0.00002 0.00329 0.00157 0.00482 -0.58112 D10 0.61269 -0.00001 0.00483 0.00066 0.00541 0.61810 D11 2.54716 -0.00019 -0.01107 -0.00473 -0.01535 2.53182 D12 -2.53739 -0.00023 -0.00952 -0.00564 -0.01476 -2.55215 D13 0.63904 0.00010 0.00884 0.00236 0.01123 0.65028 D14 -0.57140 0.00005 0.00418 0.00164 0.00582 -0.56558 D15 -2.51623 -0.00013 -0.00626 -0.00428 -0.01088 -2.52711 D16 2.55651 -0.00017 -0.01091 -0.00500 -0.01630 2.54021 D17 -0.79098 -0.00018 -0.01078 -0.00530 -0.01654 -0.80752 D18 2.34744 -0.00017 -0.01094 -0.00505 -0.01645 2.33099 D19 -2.36646 -0.00017 -0.01166 -0.00493 -0.01623 -2.38268 D20 0.77196 -0.00016 -0.01182 -0.00468 -0.01614 0.75582 D21 2.36357 0.00015 0.01093 0.00438 0.01494 2.37851 D22 -0.78120 0.00015 0.01077 0.00463 0.01503 -0.76618 D23 0.79625 0.00018 0.01168 0.00522 0.01738 0.81363 D24 -2.34852 0.00019 0.01152 0.00547 0.01746 -2.33106 D25 -0.56510 -0.00001 -0.00107 -0.00068 -0.00176 -0.56686 D26 0.56720 0.00001 0.00155 0.00068 0.00222 0.56942 D27 0.59579 -0.00007 -0.00453 -0.00134 -0.00578 0.59001 D28 -0.60635 0.00007 0.00404 0.00136 0.00533 -0.60102 D29 0.48143 0.00016 0.01281 0.00439 0.01714 0.49857 D30 -0.68558 0.00009 0.01125 0.00356 0.01490 -0.67068 D31 0.69065 -0.00009 -0.01175 -0.00358 -0.01541 0.67524 D32 -0.48002 -0.00014 -0.01188 -0.00420 -0.01603 -0.49605 D33 -1.04943 0.00001 0.00063 0.00034 0.00095 -1.04848 D34 0.01124 0.00006 0.00184 0.00114 0.00297 0.01422 D35 0.01590 -0.00002 0.00113 -0.00003 0.00108 0.01698 D36 1.07658 0.00003 0.00234 0.00077 0.00310 1.07968 D37 1.57598 0.00008 0.01269 0.00273 0.01548 1.59146 D38 0.40812 0.00000 0.00391 0.00081 0.00473 0.41285 D39 0.49936 0.00010 0.00953 0.00250 0.01212 0.51148 D40 -0.66850 0.00002 0.00076 0.00058 0.00137 -0.66713 D41 -1.57722 -0.00012 -0.01319 -0.00348 -0.01672 -1.59394 D42 -0.40163 -0.00001 -0.00403 -0.00116 -0.00517 -0.40680 D43 -0.49912 -0.00013 -0.01068 -0.00304 -0.01382 -0.51294 D44 0.67647 -0.00002 -0.00152 -0.00073 -0.00228 0.67419 D45 -0.01589 0.00002 -0.00111 0.00003 -0.00106 -0.01695 D46 -1.07737 -0.00003 -0.00188 -0.00077 -0.00263 -1.08000 D47 1.04765 0.00000 -0.00053 -0.00011 -0.00062 1.04704 D48 -0.01383 -0.00005 -0.00130 -0.00090 -0.00219 -0.01601 D49 1.04060 -0.00004 -0.00193 -0.00048 -0.00241 1.03819 D50 -0.02115 -0.00007 -0.00166 -0.00065 -0.00233 -0.02348 D51 -0.01584 0.00002 -0.00110 0.00003 -0.00106 -0.01690 D52 -1.07759 -0.00001 -0.00083 -0.00014 -0.00098 -1.07856 D53 -1.59223 0.00012 0.00856 0.00334 0.01182 -1.58041 D54 -0.47188 0.00008 0.00580 0.00216 0.00785 -0.46403 D55 -0.45139 -0.00003 0.00138 0.00071 0.00207 -0.44932 D56 0.66896 -0.00007 -0.00139 -0.00047 -0.00190 0.66706 D57 1.60202 -0.00016 -0.00741 -0.00388 -0.01123 1.59080 D58 0.48774 -0.00010 -0.00517 -0.00255 -0.00762 0.48012 D59 0.45405 0.00001 -0.00106 -0.00099 -0.00203 0.45202 D60 -0.66023 0.00007 0.00118 0.00034 0.00157 -0.65865 D61 0.01586 -0.00002 0.00111 -0.00003 0.00106 0.01692 D62 1.07766 0.00000 0.00141 0.00002 0.00143 1.07909 D63 -1.04365 0.00006 0.00175 0.00079 0.00253 -1.04113 D64 0.01814 0.00007 0.00205 0.00084 0.00290 0.02104 D65 -1.49475 -0.00006 -0.01046 -0.00180 -0.01218 -1.50693 D66 -0.36933 -0.00011 -0.01085 -0.00303 -0.01383 -0.38317 D67 -0.42903 0.00009 0.00136 0.00138 0.00284 -0.42619 D68 0.69639 0.00003 0.00097 0.00016 0.00119 0.69758 D69 1.66409 -0.00009 -0.00354 -0.00261 -0.00631 1.65778 D70 0.51192 -0.00007 -0.00712 -0.00278 -0.01002 0.50191 D71 0.45492 -0.00006 0.00214 -0.00054 0.00152 0.45644 D72 -0.69725 -0.00004 -0.00144 -0.00070 -0.00218 -0.69944 D73 -0.00279 0.00002 -0.00046 0.00000 -0.00046 -0.00324 D74 1.06348 0.00000 0.00086 -0.00023 0.00067 1.06415 D75 -1.06878 0.00003 -0.00089 0.00034 -0.00058 -1.06935 D76 -0.00251 0.00001 0.00043 0.00012 0.00055 -0.00196 D77 -1.06241 0.00000 0.00008 0.00014 0.00024 -1.06217 D78 0.00214 0.00000 0.00129 0.00009 0.00138 0.00352 D79 0.00251 -0.00001 -0.00043 -0.00012 -0.00055 0.00196 D80 1.06705 -0.00001 0.00079 -0.00017 0.00060 1.06765 D81 1.07617 -0.00002 0.00123 -0.00001 0.00120 1.07737 D82 0.00311 -0.00001 -0.00001 -0.00009 -0.00009 0.00302 D83 0.00251 -0.00001 -0.00043 -0.00012 -0.00055 0.00196 D84 -1.07055 0.00000 -0.00166 -0.00019 -0.00184 -1.07239 D85 -0.00813 -0.00001 0.00013 0.00044 0.00055 -0.00758 D86 1.06009 -0.00001 0.00062 0.00005 0.00069 1.06078 D87 -1.07074 0.00001 -0.00006 0.00051 0.00041 -1.07032 D88 -0.00251 0.00001 0.00043 0.00012 0.00055 -0.00196 D89 -1.66184 0.00011 0.00295 0.00290 0.00600 -1.65585 D90 -0.44763 0.00006 -0.00253 0.00054 -0.00191 -0.44954 D91 -0.52097 0.00008 0.00736 0.00289 0.01036 -0.51061 D92 0.69325 0.00003 0.00188 0.00053 0.00245 0.69570 D93 1.49373 0.00008 0.00845 0.00195 0.01032 1.50406 D94 0.42867 -0.00007 -0.00193 -0.00139 -0.00341 0.42526 D95 0.36608 0.00010 0.00825 0.00282 0.01103 0.37711 D96 -0.69899 -0.00005 -0.00213 -0.00052 -0.00271 -0.70169 D97 3.13859 0.00000 -0.00015 0.00024 0.00009 3.13867 D98 -0.00299 0.00000 -0.00014 0.00021 0.00007 -0.00293 D99 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D100 -3.14151 0.00000 0.00001 -0.00003 -0.00002 -3.14153 D101 -3.13841 0.00000 0.00020 -0.00024 -0.00005 -3.13846 D102 0.00319 -0.00001 0.00024 -0.00026 -0.00002 0.00317 D103 0.00001 0.00000 0.00003 0.00001 0.00004 0.00005 D104 -3.14158 0.00000 0.00008 -0.00001 0.00007 -3.14151 D105 -0.00012 0.00000 -0.00004 -0.00001 -0.00005 -0.00017 D106 3.14143 0.00000 -0.00012 0.00003 -0.00009 3.14134 D107 3.14146 0.00000 -0.00005 0.00001 -0.00003 3.14142 D108 -0.00017 0.00000 -0.00013 0.00006 -0.00007 -0.00025 D109 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D110 3.14157 0.00000 0.00002 -0.00003 -0.00001 3.14156 D111 3.14155 0.00000 -0.00007 0.00002 -0.00005 3.14150 D112 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00006 D113 0.00010 0.00000 0.00005 0.00002 0.00007 0.00016 D114 -3.14126 -0.00001 0.00026 -0.00007 0.00018 -3.14108 D115 -3.14146 0.00000 0.00013 -0.00003 0.00010 -3.14135 D116 0.00037 -0.00001 0.00034 -0.00012 0.00022 0.00059 D117 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 D118 3.14134 0.00001 -0.00023 0.00008 -0.00015 3.14119 D119 3.14156 0.00000 -0.00006 0.00002 -0.00005 3.14151 D120 -0.00027 0.00001 -0.00027 0.00011 -0.00017 -0.00043 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.044161 0.001800 NO RMS Displacement 0.006957 0.001200 NO Predicted change in Energy=-9.885915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 17:59:32 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.080216 -0.000929 0.064210 2 29 0 0.116847 0.001985 6.302524 3 29 0 1.925373 0.004159 4.188261 4 29 0 -1.557772 -0.007082 4.360537 5 29 0 0.193254 -1.705416 4.293103 6 29 0 1.293059 -1.199589 2.039591 7 29 0 -1.106440 -1.197704 2.164276 8 29 0 -1.114977 1.202795 2.168843 9 29 0 1.283590 1.201651 2.039486 10 29 0 0.187974 1.703743 4.296363 11 7 0 0.010024 0.002219 -2.041996 12 6 0 1.175540 0.004488 -2.740384 13 6 0 -1.163414 -0.001498 -2.726158 14 6 0 1.210042 0.003205 -4.144753 15 1 0 2.090968 0.007382 -2.154085 16 6 0 -1.215037 -0.003143 -4.130396 17 1 0 -2.072476 -0.003135 -2.130268 18 6 0 -0.006868 -0.000781 -4.852322 19 1 0 2.164193 0.005350 -4.662927 20 1 0 -2.175450 -0.006158 -4.636841 21 1 0 -0.013335 -0.002346 -5.939658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.238422 0.000000 3 Cu 4.518011 2.782243 0.000000 4 Cu 4.597986 2.564321 3.487420 0.000000 5 Cu 4.560876 2.637959 2.435955 2.440281 0.000000 6 Cu 2.609579 4.582560 2.542757 3.864725 2.558075 7 Cu 2.692713 4.478926 3.838343 2.538669 2.545364 8 Cu 2.703131 4.477349 3.841680 2.542321 3.831663 9 Cu 2.606918 4.579735 2.542264 3.862855 3.836490 10 Cu 4.563840 2.631677 2.432864 2.445132 3.409165 11 N 2.107378 8.345204 6.518027 6.591700 6.563770 12 C 3.010899 9.104671 6.969102 7.608825 7.304697 13 C 3.054958 9.119001 7.572967 7.097662 7.349415 14 C 4.357969 10.504316 8.363661 8.944320 8.668947 15 H 2.993998 8.683975 6.344508 7.466848 6.935505 16 C 4.390035 10.517593 8.891698 8.497849 8.708407 17 H 3.074056 8.712355 7.477075 6.511182 7.020753 18 C 4.917303 11.155532 9.244767 9.342490 9.305086 19 H 5.166122 11.154943 8.854409 9.760947 9.328547 20 H 5.214206 11.176959 9.731356 9.018556 9.393728 21 H 6.004597 12.242875 10.311808 10.415342 10.375574 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.402737 0.000000 8 Cu 3.403938 2.400519 0.000000 9 Cu 2.401258 3.388911 2.402053 0.000000 10 Cu 3.839736 3.826185 2.544597 2.558508 0.000000 11 N 4.444083 4.514315 4.520860 4.440620 6.565185 12 C 4.930697 5.541516 5.548236 4.928695 7.306064 13 C 5.493819 5.034928 5.041200 5.490606 7.351864 14 C 6.300770 6.827307 6.834195 6.299722 8.671153 15 H 4.436255 5.506714 5.513148 4.434431 6.935943 16 C 6.766888 6.407938 6.414414 6.764770 8.711611 17 H 5.490541 4.561067 4.566554 5.486486 7.023151 18 C 7.115153 7.202384 7.209247 7.113940 9.308157 19 H 6.865457 7.665186 7.672021 6.865052 9.330533 20 H 7.617715 6.986971 6.993104 7.615583 9.397429 21 H 8.173645 8.264231 8.271262 8.173027 10.379181 11 12 13 14 15 11 N 0.000000 12 C 1.358742 0.000000 13 C 1.358325 2.339005 0.000000 14 C 2.421080 1.404792 2.765090 0.000000 15 H 2.083967 1.087089 3.304292 2.176880 0.000000 16 C 2.421201 2.765330 1.405188 2.425129 3.851699 17 H 2.084376 3.304831 1.086960 3.851378 4.163525 18 C 2.810378 2.420412 2.420365 1.407672 3.417816 19 H 3.392599 2.161852 3.850206 1.085777 2.509911 20 H 3.392578 3.850428 2.162163 3.421081 4.936252 21 H 3.897735 3.413038 3.413102 2.172181 4.331138 16 17 18 19 20 16 C 0.000000 17 H 2.176170 0.000000 18 C 1.407428 3.417063 0.000000 19 H 3.420943 4.935969 2.179315 0.000000 20 H 1.085767 2.508690 2.179267 4.339736 0.000000 21 H 2.171984 4.330302 1.087357 2.524229 2.524299 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3238504 0.0882815 0.0867112 Leave Link 202 at Tue Jul 29 17:59:44 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3677.4815560602 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:59:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6736 LenP2D= 26233. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 18:00:13 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 18:00:27 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.10464123114 Leave Link 401 at Tue Jul 29 18:00:59 2008, MaxMem= 1009254400 cpu: 51.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06758079636 DIIS: error= 5.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06758079636 IErMin= 1 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 9.79D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=4.87D-03 OVMax= 3.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.66D-04 CP: 1.00D+00 E= -2210.06773038827 Delta-E= -0.000149591911 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06773038827 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 9.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.183D+00 0.817D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D+00 0.817D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=1.44D-03 DE=-1.50D-04 OVMax= 1.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.97D-05 CP: 1.00D+00 9.78D-01 E= -2210.06768889275 Delta-E= 0.000041495523 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06773038827 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 7.62D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.155D-01 0.674D+00 0.341D+00 Coeff-En: 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.484D-02 0.708D+00 0.296D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=8.86D-04 DE= 4.15D-05 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 1.01D+00 4.13D-01 E= -2210.06774428404 Delta-E= -0.000055391290 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06774428404 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.188D-01 0.451D+00 0.195D+00 0.373D+00 Coeff-En: 0.000D+00 0.564D-01 0.000D+00 0.944D+00 Coeff: -0.188D-01 0.451D+00 0.194D+00 0.374D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=4.36D-04 DE=-5.54D-05 OVMax= 5.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.48D-06 CP: 1.00D+00 1.02D+00 3.91D-01 6.64D-01 E= -2210.06774666962 Delta-E= -0.000002385578 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06774666962 IErMin= 5 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.162D+00 0.629D-01 0.227D+00 0.556D+00 Coeff: -0.815D-02 0.162D+00 0.629D-01 0.227D+00 0.556D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=9.02D-05 DE=-2.39D-06 OVMax= 2.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 1.03D+00 3.79D-01 6.55D-01 7.33D-01 E= -2210.06774676944 Delta-E= -0.000000099825 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06774676944 IErMin= 6 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.224D-01 0.493D-02 0.808D-01 0.431D+00 0.463D+00 Coeff: -0.188D-02 0.224D-01 0.493D-02 0.808D-01 0.431D+00 0.463D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=5.74D-05 DE=-9.98D-08 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.03D+00 3.80D-01 6.90D-01 8.61D-01 CP: 6.48D-01 E= -2210.06774681949 Delta-E= -0.000000050050 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06774681949 IErMin= 7 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.175D-01-0.916D-02 0.197D-01 0.261D+00 0.376D+00 Coeff-Com: 0.370D+00 Coeff: 0.119D-03-0.175D-01-0.916D-02 0.197D-01 0.261D+00 0.376D+00 Coeff: 0.370D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=2.36D-05 DE=-5.01D-08 OVMax= 4.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.03D+00 3.83D-01 7.03D-01 8.84D-01 CP: 6.88D-01 5.64D-01 E= -2210.06774683825 Delta-E= -0.000000018759 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06774683825 IErMin= 8 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.174D-01-0.753D-02 0.346D-03 0.129D+00 0.211D+00 Coeff-Com: 0.253D+00 0.431D+00 Coeff: 0.412D-03-0.174D-01-0.753D-02 0.346D-03 0.129D+00 0.211D+00 Coeff: 0.253D+00 0.431D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=8.65D-06 DE=-1.88D-08 OVMax= 1.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.03D+00 3.85D-01 7.07D-01 8.93D-01 CP: 6.91D-01 6.13D-01 8.47D-01 E= -2210.06774683978 Delta-E= -0.000000001523 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06774683978 IErMin= 9 ErrMin= 6.95D-07 ErrMax= 6.95D-07 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.702D-02-0.257D-02-0.444D-02 0.192D-01 0.446D-01 Coeff-Com: 0.726D-01 0.277D+00 0.600D+00 Coeff: 0.248D-03-0.702D-02-0.257D-02-0.444D-02 0.192D-01 0.446D-01 Coeff: 0.726D-01 0.277D+00 0.600D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=4.48D-06 DE=-1.52D-09 OVMax= 1.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.03D+00 3.85D-01 7.09D-01 9.00D-01 CP: 7.06D-01 5.99D-01 9.30D-01 9.24D-01 E= -2210.06774683997 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06774683997 IErMin=10 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-04-0.147D-02-0.406D-03-0.264D-02-0.774D-02-0.713D-02 Coeff-Com: 0.359D-02 0.845D-01 0.385D+00 0.546D+00 Coeff: 0.845D-04-0.147D-02-0.406D-03-0.264D-02-0.774D-02-0.713D-02 Coeff: 0.359D-02 0.845D-01 0.385D+00 0.546D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=1.54D-06 DE=-1.98D-10 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 1.03D+00 3.85D-01 7.10D-01 9.02D-01 CP: 7.07D-01 6.30D-01 9.42D-01 1.06D+00 9.70D-01 E= -2210.06774684002 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06774684002 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-05 0.733D-03 0.369D-03-0.669D-03-0.976D-02-0.165D-01 Coeff-Com: -0.190D-01-0.555D-02 0.125D+00 0.419D+00 0.506D+00 Coeff: -0.398D-05 0.733D-03 0.369D-03-0.669D-03-0.976D-02-0.165D-01 Coeff: -0.190D-01-0.555D-02 0.125D+00 0.419D+00 0.506D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=9.08D-07 DE=-4.82D-11 OVMax= 6.76D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.03D+00 3.85D-01 7.10D-01 9.02D-01 CP: 7.08D-01 6.35D-01 9.80D-01 1.11D+00 1.05D+00 CP: 8.22D-01 E= -2210.06774684010 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06774684010 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-04 0.848D-03 0.353D-03 0.183D-05-0.598D-02-0.110D-01 Coeff-Com: -0.158D-01-0.200D-01 0.197D-01 0.219D+00 0.351D+00 0.463D+00 Coeff: -0.198D-04 0.848D-03 0.353D-03 0.183D-05-0.598D-02-0.110D-01 Coeff: -0.158D-01-0.200D-01 0.197D-01 0.219D+00 0.351D+00 0.463D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=4.38D-07 DE=-8.09D-11 OVMax= 2.99D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.03D+00 3.85D-01 7.10D-01 9.03D-01 CP: 7.08D-01 6.34D-01 9.99D-01 1.13D+00 1.09D+00 CP: 9.11D-01 1.08D+00 E= -2210.06774684004 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06774684010 IErMin=13 ErrMin= 2.95D-08 ErrMax= 2.95D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 2.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.297D-03 0.911D-04 0.269D-03-0.533D-03-0.181D-02 Coeff-Com: -0.444D-02-0.134D-01-0.235D-01 0.130D-01 0.450D-01 0.233D+00 Coeff-Com: 0.752D+00 Coeff: -0.112D-04 0.297D-03 0.911D-04 0.269D-03-0.533D-03-0.181D-02 Coeff: -0.444D-02-0.134D-01-0.235D-01 0.130D-01 0.450D-01 0.233D+00 Coeff: 0.752D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.07D-07 DE= 5.82D-11 OVMax= 2.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.61D-09 CP: 1.00D+00 1.03D+00 3.85D-01 7.11D-01 9.03D-01 CP: 7.09D-01 6.38D-01 1.01D+00 1.16D+00 1.14D+00 CP: 9.83D-01 1.30D+00 1.11D+00 E= -2210.06774684004 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.06774684010 IErMin=13 ErrMin= 2.95D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05-0.351D-05-0.167D-04 0.163D-03 0.109D-02 0.152D-02 Coeff-Com: 0.712D-03-0.366D-02-0.200D-01-0.440D-01-0.641D-01 0.192D-01 Coeff-Com: 0.557D+00 0.553D+00 Coeff: -0.297D-05-0.351D-05-0.167D-04 0.163D-03 0.109D-02 0.152D-02 Coeff: 0.712D-03-0.366D-02-0.200D-01-0.440D-01-0.641D-01 0.192D-01 Coeff: 0.557D+00 0.553D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=1.60D-07 DE= 9.09D-12 OVMax= 1.28D-06 SCF Done: E(RB+HF-LYP) = -2210.06774684 A.U. after 14 cycles Convg = 0.7012D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521206170244D+03 PE=-1.273854863412D+04 EE= 5.329793160978D+03 Leave Link 502 at Tue Jul 29 18:10:23 2008, MaxMem= 1009254400 cpu: 2174.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6736 LenP2D= 26233. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 18:10:49 2008, MaxMem= 1009254400 cpu: 43.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 18:11:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 18:13:35 2008, MaxMem= 1009254400 cpu: 572.8 (Enter /share/apps//g03/l716.exe) Dipole =-4.98879900D-02-6.81022706D-04-3.97500019D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000955663 -0.000023708 -0.001428239 2 29 0.000297539 0.000001532 -0.001205578 3 29 0.000123766 -0.000139667 0.000414225 4 29 -0.000453476 0.000232987 0.000451978 5 29 0.000042662 0.000338295 0.000209138 6 29 0.000135179 -0.000389943 -0.000072517 7 29 -0.000174733 -0.000554337 -0.000215221 8 29 -0.000343607 0.000571861 -0.000136059 9 29 0.000142931 0.000325066 0.000010437 10 29 -0.000276034 -0.000363759 0.000220210 11 7 -0.000154177 -0.000017900 0.003166502 12 6 0.002552877 0.000022622 -0.001342996 13 6 -0.002817521 0.000010291 -0.001176502 14 6 -0.000103502 0.000009277 0.000767479 15 1 -0.000648988 -0.000003075 -0.000000421 16 6 -0.000014937 0.000004646 0.000915665 17 1 0.000636863 -0.000003605 -0.000058853 18 6 0.000085835 -0.000027196 -0.001413206 19 1 -0.000162641 -0.000011129 0.000194747 20 1 0.000172311 -0.000003589 0.000178551 21 1 0.000003990 0.000021330 0.000520660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166502 RMS 0.000787797 Leave Link 716 at Tue Jul 29 18:13:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001735579 RMS 0.000249980 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 1.47D+00 RLast= 1.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00644 0.02057 0.02064 0.02097 0.02114 Eigenvalues --- 0.02142 0.02177 0.02209 0.02348 0.03054 Eigenvalues --- 0.03811 0.04605 0.05537 0.05620 0.05759 Eigenvalues --- 0.06220 0.06346 0.06799 0.06990 0.07010 Eigenvalues --- 0.07553 0.07772 0.08068 0.08115 0.08195 Eigenvalues --- 0.08783 0.09052 0.09372 0.09754 0.10510 Eigenvalues --- 0.10787 0.12364 0.12637 0.13474 0.13511 Eigenvalues --- 0.14736 0.14758 0.16000 0.16000 0.16001 Eigenvalues --- 0.16131 0.16868 0.22001 0.22492 0.24259 Eigenvalues --- 0.25157 0.33176 0.33619 0.33948 0.33968 Eigenvalues --- 0.36412 0.41028 0.44095 0.45396 0.46016 Eigenvalues --- 0.54819 0.703901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81832243D-05. Quartic linear search produced a step of 0.77346. Iteration 1 RMS(Cart)= 0.00836311 RMS(Int)= 0.00012319 Iteration 2 RMS(Cart)= 0.00007192 RMS(Int)= 0.00011560 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93139 -0.00006 -0.00366 -0.00108 -0.00468 4.92671 R2 5.08849 -0.00005 0.02313 -0.00410 0.01903 5.10752 R3 5.10818 0.00003 0.02152 -0.00297 0.01855 5.12673 R4 4.92636 -0.00007 -0.00427 -0.00094 -0.00514 4.92122 R5 3.98237 -0.00174 -0.02148 -0.01695 -0.03843 3.94394 R6 5.25768 -0.00037 -0.02612 -0.00509 -0.03118 5.22650 R7 4.84586 -0.00018 0.02952 -0.00709 0.02246 4.86832 R8 4.98502 -0.00038 -0.00620 -0.00600 -0.01222 4.97280 R9 4.97315 -0.00040 -0.00650 -0.00624 -0.01275 4.96040 R10 4.60329 0.00003 -0.00387 -0.00069 -0.00461 4.59868 R11 4.80512 0.00004 -0.00448 0.00064 -0.00387 4.80124 R12 4.80418 0.00004 -0.00414 0.00072 -0.00344 4.80074 R13 4.59745 0.00018 -0.00468 0.00155 -0.00317 4.59428 R14 4.61146 0.00021 -0.00410 0.00162 -0.00246 4.60900 R15 4.79739 0.00017 -0.00127 0.00195 0.00067 4.79806 R16 4.80429 0.00009 0.00088 0.00030 0.00117 4.80546 R17 4.62063 0.00002 -0.00073 -0.00139 -0.00211 4.61852 R18 4.83406 -0.00008 -0.00096 -0.00097 -0.00192 4.83214 R19 4.81004 -0.00003 -0.00581 0.00005 -0.00576 4.80428 R20 4.54052 0.00022 -0.00617 0.00194 -0.00406 4.53645 R21 4.53772 0.00022 -0.00547 0.00340 -0.00229 4.53543 R22 4.53632 0.00036 -0.00618 0.00419 -0.00221 4.53411 R23 4.53922 0.00025 -0.00919 0.00281 -0.00622 4.53300 R24 4.80859 -0.00005 -0.00274 -0.00087 -0.00360 4.80499 R25 4.83488 -0.00006 -0.00254 -0.00042 -0.00294 4.83194 R26 2.56765 0.00152 -0.00071 0.00206 0.00134 2.56899 R27 2.56686 0.00169 -0.00113 0.00235 0.00123 2.56809 R28 2.65467 -0.00056 0.00024 -0.00086 -0.00062 2.65405 R29 2.05430 -0.00055 0.00058 -0.00111 -0.00052 2.05378 R30 2.65542 -0.00064 0.00046 -0.00104 -0.00058 2.65484 R31 2.05406 -0.00056 0.00062 -0.00113 -0.00051 2.05355 R32 2.66011 0.00051 -0.00014 0.00038 0.00023 2.66035 R33 2.05182 -0.00024 0.00018 -0.00037 -0.00019 2.05163 R34 2.65965 0.00061 -0.00039 0.00060 0.00021 2.65986 R35 2.05180 -0.00024 0.00018 -0.00037 -0.00019 2.05161 R36 2.05481 -0.00052 0.00050 -0.00095 -0.00046 2.05435 A1 1.39049 0.00012 -0.00543 0.00199 -0.00345 1.38704 A2 2.45391 0.00006 0.01097 0.00030 0.01103 2.46494 A3 1.38728 0.00010 -0.00586 0.00181 -0.00407 1.38322 A4 2.44255 -0.00017 -0.00541 -0.00225 -0.00773 2.43482 A5 2.43837 -0.00018 -0.00583 -0.00234 -0.00822 2.43015 A6 2.45273 0.00007 0.01086 0.00038 0.01099 2.46372 A7 1.41923 0.00021 0.00089 0.00244 0.00333 1.42255 A8 1.40714 0.00010 -0.00129 0.00190 0.00051 1.40765 A9 2.07159 -0.00007 0.00531 -0.00110 0.00418 2.07578 A10 2.06982 -0.00010 0.00475 -0.00136 0.00337 2.07319 A11 1.75936 -0.00003 -0.00073 0.00006 -0.00073 1.75863 A12 1.55137 -0.00008 -0.00217 -0.00040 -0.00267 1.54869 A13 1.76265 -0.00003 0.00001 -0.00008 -0.00012 1.76252 A14 2.14209 -0.00016 -0.00757 -0.00112 -0.00870 2.13339 A15 2.13820 -0.00012 -0.00783 -0.00059 -0.00843 2.12976 A16 1.75423 -0.00003 -0.00264 0.00011 -0.00261 1.75162 A17 1.54471 -0.00008 -0.00295 -0.00026 -0.00333 1.54138 A18 1.75027 -0.00003 -0.00249 0.00016 -0.00240 1.74787 A19 2.15977 -0.00003 -0.00286 -0.00024 -0.00317 2.15660 A20 2.08655 0.00000 0.00721 -0.00078 0.00639 2.09293 A21 1.59378 0.00008 0.00283 0.00025 0.00320 1.59698 A22 1.75900 0.00009 -0.00020 0.00083 0.00068 1.75968 A23 1.76729 0.00008 0.00157 0.00064 0.00227 1.76955 A24 2.13860 -0.00005 0.00248 -0.00107 0.00141 2.14000 A25 2.16260 -0.00008 0.00655 -0.00153 0.00500 2.16760 A26 1.77636 0.00002 0.00005 0.00001 0.00006 1.77642 A27 1.76815 -0.00005 -0.00117 -0.00053 -0.00172 1.76643 A28 1.56608 0.00000 -0.00057 -0.00002 -0.00060 1.56548 A29 2.14673 -0.00008 0.00327 -0.00134 0.00195 2.14868 A30 2.11286 -0.00009 -0.00176 -0.00072 -0.00252 2.11034 A31 1.79549 0.00001 0.00226 -0.00023 0.00206 1.79755 A32 1.77184 -0.00004 -0.00037 -0.00049 -0.00087 1.77096 A33 1.57523 0.00001 -0.00009 0.00021 0.00013 1.57536 A34 2.13684 -0.00007 0.00306 -0.00114 0.00194 2.13878 A35 2.10859 -0.00010 -0.00180 -0.00075 -0.00260 2.10599 A36 1.79273 -0.00002 0.00195 -0.00042 0.00156 1.79429 A37 1.56667 -0.00004 0.00025 -0.00039 -0.00014 1.56652 A38 1.76872 -0.00006 -0.00074 -0.00052 -0.00128 1.76744 A39 2.14084 -0.00005 0.00259 -0.00115 0.00142 2.14226 A40 2.16667 -0.00007 0.00790 -0.00175 0.00613 2.17280 A41 1.77909 0.00005 0.00088 0.00009 0.00098 1.78007 A42 1.57521 0.00004 0.00042 0.00020 0.00062 1.57583 A43 1.77000 -0.00002 -0.00030 -0.00028 -0.00059 1.76941 A44 2.09004 0.00002 0.00676 -0.00047 0.00624 2.09628 A45 2.16170 -0.00005 -0.00264 -0.00062 -0.00332 2.15839 A46 1.59304 0.00009 0.00226 0.00042 0.00279 1.59583 A47 1.76297 0.00009 -0.00066 0.00083 0.00022 1.76318 A48 1.76357 0.00008 0.00063 0.00085 0.00154 1.76511 A49 2.07732 0.00032 -0.00039 0.00199 0.00160 2.07892 A50 2.13196 -0.00038 0.00072 -0.00189 -0.00117 2.13078 A51 2.07390 0.00006 -0.00032 -0.00010 -0.00042 2.07348 A52 2.13519 -0.00038 0.00050 -0.00065 -0.00014 2.13505 A53 2.03211 -0.00017 0.00130 -0.00172 -0.00042 2.03170 A54 2.11588 0.00055 -0.00180 0.00236 0.00056 2.11644 A55 2.13540 -0.00038 0.00047 -0.00066 -0.00020 2.13520 A56 2.03351 -0.00012 0.00109 -0.00150 -0.00041 2.03310 A57 2.11428 0.00050 -0.00155 0.00216 0.00061 2.11489 A58 2.07290 0.00037 -0.00044 0.00107 0.00063 2.07353 A59 2.09287 -0.00028 0.00009 -0.00079 -0.00070 2.09217 A60 2.11742 -0.00009 0.00035 -0.00028 0.00006 2.11748 A61 2.07265 0.00036 -0.00035 0.00105 0.00070 2.07336 A62 2.09281 -0.00026 -0.00008 -0.00069 -0.00077 2.09204 A63 2.11772 -0.00010 0.00042 -0.00036 0.00007 2.11779 A64 2.07632 -0.00003 0.00014 -0.00071 -0.00057 2.07575 A65 2.10341 0.00001 -0.00010 0.00036 0.00026 2.10367 A66 2.10345 0.00001 -0.00004 0.00036 0.00032 2.10377 D1 -0.64590 -0.00001 -0.00779 0.00103 -0.00678 -0.65268 D2 0.56888 -0.00005 -0.00419 -0.00030 -0.00451 0.56437 D3 2.52489 0.00017 0.00828 0.00278 0.01139 2.53629 D4 -2.54352 0.00012 0.01188 0.00145 0.01367 -2.52985 D5 0.57854 0.00001 -0.00420 0.00039 -0.00377 0.57477 D6 -0.62457 0.00005 -0.00448 0.00106 -0.00336 -0.62793 D7 -2.52769 0.00018 0.01243 0.00193 0.01393 -2.51375 D8 2.55238 0.00022 0.01215 0.00260 0.01435 2.56673 D9 -0.58112 0.00001 0.00373 -0.00001 0.00370 -0.57742 D10 0.61810 -0.00006 0.00418 -0.00113 0.00300 0.62110 D11 2.53182 -0.00015 -0.01187 -0.00163 -0.01307 2.51874 D12 -2.55215 -0.00023 -0.01142 -0.00275 -0.01377 -2.56592 D13 0.65028 0.00002 0.00869 -0.00096 0.00776 0.65804 D14 -0.56558 0.00002 0.00450 -0.00007 0.00445 -0.56114 D15 -2.52711 -0.00016 -0.00842 -0.00263 -0.01139 -2.53851 D16 2.54021 -0.00016 -0.01261 -0.00174 -0.01471 2.52550 D17 -0.80752 -0.00014 -0.01279 -0.00163 -0.01484 -0.82235 D18 2.33099 -0.00014 -0.01272 -0.00137 -0.01451 2.31648 D19 -2.38268 -0.00013 -0.01255 -0.00118 -0.01337 -2.39605 D20 0.75582 -0.00012 -0.01248 -0.00091 -0.01303 0.74279 D21 2.37851 0.00011 0.01155 0.00091 0.01210 2.39060 D22 -0.76618 0.00012 0.01162 0.00118 0.01243 -0.75374 D23 0.81363 0.00014 0.01344 0.00125 0.01511 0.82874 D24 -2.33106 0.00015 0.01351 0.00151 0.01544 -2.31561 D25 -0.56686 0.00000 -0.00136 -0.00005 -0.00141 -0.56827 D26 0.56942 -0.00001 0.00171 -0.00013 0.00157 0.57099 D27 0.59001 -0.00002 -0.00447 0.00018 -0.00422 0.58579 D28 -0.60102 0.00003 0.00412 -0.00002 0.00403 -0.59699 D29 0.49857 0.00008 0.01325 -0.00028 0.01294 0.51151 D30 -0.67068 0.00001 0.01152 -0.00052 0.01108 -0.65959 D31 0.67524 0.00001 -0.01192 0.00071 -0.01129 0.66395 D32 -0.49605 -0.00008 -0.01240 0.00014 -0.01224 -0.50829 D33 -1.04848 0.00002 0.00074 0.00010 0.00082 -1.04766 D34 0.01422 0.00005 0.00230 0.00038 0.00267 0.01689 D35 0.01698 -0.00004 0.00083 -0.00040 0.00042 0.01740 D36 1.07968 0.00000 0.00240 -0.00012 0.00227 1.08195 D37 1.59146 -0.00007 0.01197 -0.00203 0.00996 1.60142 D38 0.41285 -0.00004 0.00366 -0.00076 0.00288 0.41573 D39 0.51148 0.00002 0.00938 -0.00103 0.00840 0.51988 D40 -0.66713 0.00004 0.00106 0.00023 0.00133 -0.66581 D41 -1.59394 0.00002 -0.01293 0.00155 -0.01140 -1.60534 D42 -0.40680 0.00003 -0.00400 0.00052 -0.00347 -0.41027 D43 -0.51294 -0.00004 -0.01069 0.00096 -0.00980 -0.52274 D44 0.67419 -0.00002 -0.00176 -0.00008 -0.00187 0.67233 D45 -0.01695 0.00003 -0.00082 0.00039 -0.00042 -0.01737 D46 -1.08000 0.00000 -0.00204 0.00000 -0.00203 -1.08203 D47 1.04704 -0.00001 -0.00048 0.00005 -0.00041 1.04662 D48 -0.01601 -0.00005 -0.00169 -0.00033 -0.00202 -0.01804 D49 1.03819 -0.00001 -0.00186 0.00022 -0.00164 1.03656 D50 -0.02348 -0.00004 -0.00180 -0.00016 -0.00197 -0.02545 D51 -0.01690 0.00003 -0.00082 0.00039 -0.00042 -0.01732 D52 -1.07856 0.00001 -0.00076 0.00001 -0.00075 -1.07932 D53 -1.58041 0.00007 0.00914 -0.00002 0.00904 -1.57136 D54 -0.46403 0.00005 0.00607 0.00007 0.00606 -0.45797 D55 -0.44932 -0.00002 0.00160 -0.00028 0.00130 -0.44802 D56 0.66706 -0.00005 -0.00147 -0.00019 -0.00169 0.66537 D57 1.59080 -0.00013 -0.00868 -0.00088 -0.00949 1.58130 D58 0.48012 -0.00007 -0.00590 -0.00059 -0.00641 0.47371 D59 0.45202 -0.00001 -0.00157 -0.00016 -0.00170 0.45032 D60 -0.65865 0.00005 0.00122 0.00012 0.00138 -0.65727 D61 0.01692 -0.00004 0.00082 -0.00039 0.00041 0.01733 D62 1.07909 -0.00003 0.00111 -0.00032 0.00079 1.07988 D63 -1.04113 0.00003 0.00195 0.00014 0.00209 -1.03904 D64 0.02104 0.00004 0.00224 0.00021 0.00246 0.02350 D65 -1.50693 0.00004 -0.00942 0.00162 -0.00773 -1.51466 D66 -0.38317 -0.00002 -0.01070 0.00086 -0.00980 -0.39296 D67 -0.42619 0.00008 0.00220 0.00077 0.00304 -0.42314 D68 0.69758 0.00002 0.00092 0.00001 0.00098 0.69856 D69 1.65778 -0.00008 -0.00488 -0.00106 -0.00604 1.65174 D70 0.50191 -0.00004 -0.00775 -0.00013 -0.00795 0.49395 D71 0.45644 -0.00009 0.00118 -0.00118 -0.00006 0.45638 D72 -0.69944 -0.00004 -0.00169 -0.00025 -0.00198 -0.70141 D73 -0.00324 0.00002 -0.00035 0.00028 -0.00007 -0.00331 D74 1.06415 -0.00002 0.00052 -0.00035 0.00019 1.06434 D75 -1.06935 0.00005 -0.00045 0.00061 0.00014 -1.06922 D76 -0.00196 0.00000 0.00042 -0.00003 0.00040 -0.00157 D77 -1.06217 0.00001 0.00018 0.00005 0.00026 -1.06191 D78 0.00352 -0.00001 0.00107 -0.00037 0.00070 0.00422 D79 0.00196 0.00000 -0.00042 0.00003 -0.00039 0.00157 D80 1.06765 -0.00003 0.00046 -0.00040 0.00005 1.06770 D81 1.07737 -0.00004 0.00093 -0.00036 0.00055 1.07792 D82 0.00302 0.00000 -0.00007 -0.00001 -0.00008 0.00293 D83 0.00196 0.00000 -0.00042 0.00003 -0.00039 0.00157 D84 -1.07239 0.00004 -0.00142 0.00038 -0.00103 -1.07342 D85 -0.00758 0.00000 0.00043 0.00019 0.00062 -0.00696 D86 1.06078 -0.00002 0.00053 -0.00012 0.00043 1.06121 D87 -1.07032 0.00002 0.00032 0.00029 0.00058 -1.06974 D88 -0.00196 0.00000 0.00042 -0.00003 0.00040 -0.00157 D89 -1.65585 0.00012 0.00464 0.00147 0.00620 -1.64965 D90 -0.44954 0.00010 -0.00148 0.00130 -0.00013 -0.44968 D91 -0.51061 0.00003 0.00801 0.00002 0.00812 -0.50249 D92 0.69570 0.00001 0.00189 -0.00015 0.00178 0.69748 D93 1.50406 0.00001 0.00798 -0.00080 0.00712 1.51118 D94 0.42526 -0.00007 -0.00264 -0.00056 -0.00328 0.42197 D95 0.37711 0.00005 0.00853 -0.00016 0.00834 0.38545 D96 -0.70169 -0.00003 -0.00209 0.00008 -0.00206 -0.70376 D97 3.13867 0.00000 0.00007 0.00022 0.00028 3.13896 D98 -0.00293 0.00000 0.00005 0.00026 0.00031 -0.00262 D99 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D100 -3.14153 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D101 -3.13846 0.00000 -0.00004 -0.00026 -0.00030 -3.13876 D102 0.00317 -0.00001 -0.00002 -0.00033 -0.00034 0.00282 D103 0.00005 0.00000 0.00003 0.00001 0.00004 0.00009 D104 -3.14151 0.00000 0.00005 -0.00006 -0.00001 -3.14152 D105 -0.00017 0.00000 -0.00004 0.00007 0.00003 -0.00015 D106 3.14134 0.00000 -0.00007 0.00011 0.00004 3.14138 D107 3.14142 0.00000 -0.00003 0.00003 0.00000 3.14143 D108 -0.00025 0.00000 -0.00006 0.00007 0.00001 -0.00023 D109 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 D110 3.14156 0.00000 -0.00001 -0.00002 -0.00002 3.14154 D111 3.14150 0.00000 -0.00004 0.00006 0.00002 3.14152 D112 -0.00006 0.00000 -0.00003 0.00005 0.00002 -0.00004 D113 0.00016 0.00000 0.00005 -0.00007 -0.00002 0.00015 D114 -3.14108 -0.00001 0.00014 -0.00026 -0.00012 -3.14120 D115 -3.14135 0.00000 0.00008 -0.00011 -0.00003 -3.14138 D116 0.00059 -0.00001 0.00017 -0.00030 -0.00013 0.00046 D117 -0.00005 0.00000 -0.00002 0.00004 0.00001 -0.00004 D118 3.14119 0.00001 -0.00012 0.00023 0.00012 3.14131 D119 3.14151 0.00000 -0.00004 0.00005 0.00001 3.14153 D120 -0.00043 0.00001 -0.00013 0.00025 0.00012 -0.00032 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.042059 0.001800 NO RMS Displacement 0.008389 0.001200 NO Predicted change in Energy=-6.844833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 18:13:59 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.102473 -0.001565 0.051250 2 29 0 0.120022 0.002684 6.290338 3 29 0 1.915859 0.003660 4.186933 4 29 0 -1.570656 -0.006551 4.346541 5 29 0 0.182278 -1.701299 4.286012 6 29 0 1.292308 -1.199471 2.037778 7 29 0 -1.105522 -1.197175 2.152751 8 29 0 -1.114009 1.202153 2.156322 9 29 0 1.281817 1.200554 2.037681 10 29 0 0.177610 1.700340 4.289113 11 7 0 0.022219 0.001700 -2.034245 12 6 0 1.183605 0.004353 -2.740849 13 6 0 -1.156084 -0.001914 -2.711296 14 6 0 1.208428 0.003526 -4.145094 15 1 0 2.102491 0.007159 -2.160502 16 6 0 -1.216295 -0.003109 -4.114885 17 1 0 -2.060886 -0.003874 -2.109446 18 6 0 -0.012991 -0.000364 -4.845100 19 1 0 2.159263 0.005932 -4.669115 20 1 0 -2.180086 -0.006077 -4.614651 21 1 0 -0.026535 -0.001466 -5.932131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.239114 0.000000 3 Cu 4.515779 2.765745 0.000000 4 Cu 4.609654 2.576204 3.490182 0.000000 5 Cu 4.563843 2.631494 2.433517 2.438978 0.000000 6 Cu 2.607101 4.572056 2.540709 3.866525 2.557059 7 Cu 2.702784 4.478979 3.835185 2.539026 2.542316 8 Cu 2.712949 4.477907 3.839253 2.542942 3.827006 9 Cu 2.604199 4.568342 2.540442 3.863230 3.832066 10 Cu 4.567451 2.624929 2.431188 2.444015 3.401644 11 N 2.087041 8.325157 6.502993 6.576606 6.547630 12 C 2.994111 9.093600 6.966373 7.603761 7.299909 13 C 3.035725 9.091638 7.551319 7.070004 7.324031 14 C 4.339639 10.492038 8.362004 8.934835 8.662733 15 H 2.981945 8.680259 6.350178 7.472202 6.939999 16 C 4.369879 10.490684 8.873027 8.468845 8.684177 17 H 3.057571 8.678294 7.447076 6.474574 6.986767 18 C 4.897712 11.136233 9.235697 9.322694 9.290237 19 H 5.149009 11.147562 8.859392 9.756768 9.328312 20 H 5.194298 11.144925 9.707972 8.981891 9.363564 21 H 5.984772 12.223348 10.303803 10.394010 10.360669 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.400587 0.000000 8 Cu 3.401795 2.399346 0.000000 9 Cu 2.400048 3.385519 2.398762 0.000000 10 Cu 3.836661 3.821789 2.542689 2.556953 0.000000 11 N 4.431400 4.498893 4.504769 4.427688 6.549380 12 C 4.929126 5.534537 5.540400 4.926956 7.301285 13 C 5.475625 5.009008 5.014504 5.471935 7.326810 14 C 6.299376 6.816077 6.821895 6.298013 8.664734 15 H 4.442736 5.508713 5.514421 4.440995 6.940430 16 C 6.751270 6.381327 6.386796 6.748588 8.687457 17 H 5.465605 4.528026 4.532974 5.461042 6.989762 18 C 7.107438 7.183029 7.188755 7.105731 9.293147 19 H 6.869282 7.657947 7.663670 6.868635 9.329943 20 H 7.598455 6.954936 6.960058 7.595673 9.367369 21 H 8.166640 8.243740 8.249507 8.165448 10.363959 11 12 13 14 15 11 N 0.000000 12 C 1.359454 0.000000 13 C 1.358974 2.339884 0.000000 14 C 2.421317 1.404464 2.765271 0.000000 15 H 2.084107 1.086813 3.304810 2.176687 0.000000 16 C 2.421365 2.765421 1.404881 2.424921 3.851501 17 H 2.084470 3.305368 1.086689 3.851277 4.163705 18 C 2.811077 2.420690 2.420699 1.407796 3.417951 19 H 3.392568 2.161047 3.850279 1.085676 2.509256 20 H 3.392448 3.850411 2.161332 3.420907 4.935939 21 H 3.898192 3.413027 3.413160 2.172248 4.331052 16 17 18 19 20 16 C 0.000000 17 H 2.176033 0.000000 18 C 1.407537 3.417263 0.000000 19 H 3.420767 4.935753 2.179381 0.000000 20 H 1.085665 2.508040 2.179321 4.339708 0.000000 21 H 2.172076 4.330301 1.087116 2.524475 2.524591 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3243091 0.0885436 0.0869380 Leave Link 202 at Tue Jul 29 18:14:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.7937213750 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 18:14:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6739 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 18:14:49 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 18:15:02 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.32304694881 Leave Link 401 at Tue Jul 29 18:15:26 2008, MaxMem= 1009254400 cpu: 52.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06765744368 DIIS: error= 7.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06765744368 IErMin= 1 ErrMin= 7.00D-04 ErrMax= 7.00D-04 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=5.39D-03 OVMax= 2.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -2210.06781802736 Delta-E= -0.000160583681 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06781802736 IErMin= 2 ErrMin= 3.45D-04 ErrMax= 3.45D-04 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: 0.154D+00 0.846D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.154D+00 0.846D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=1.62D-03 DE=-1.61D-04 OVMax= 2.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.56D-05 CP: 1.00D+00 9.75D-01 E= -2210.06776614776 Delta-E= 0.000051879603 Rises=F Damp=F DIIS: error= 8.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06781802736 IErMin= 2 ErrMin= 3.45D-04 ErrMax= 8.18D-04 EMaxC= 1.00D-01 BMatC= 9.06D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.219D-01 0.703D+00 0.319D+00 Coeff-En: 0.000D+00 0.754D+00 0.246D+00 Coeff: -0.567D-02 0.741D+00 0.265D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=1.19D-03 DE= 5.19D-05 OVMax= 1.63D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.01D+00 4.40D-01 E= -2210.06783059014 Delta-E= -0.000064442384 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06783059014 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.210D-01 0.476D+00 0.158D+00 0.387D+00 Coeff-En: 0.000D+00 0.146D+00 0.000D+00 0.854D+00 Coeff: -0.210D-01 0.476D+00 0.158D+00 0.387D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=3.61D-04 DE=-6.44D-05 OVMax= 4.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.33D-06 CP: 1.00D+00 1.03D+00 3.63D-01 7.05D-01 E= -2210.06783312645 Delta-E= -0.000002536310 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06783312645 IErMin= 5 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-02 0.173D+00 0.452D-01 0.236D+00 0.554D+00 Coeff: -0.886D-02 0.173D+00 0.452D-01 0.236D+00 0.554D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=1.35D-04 DE=-2.54D-06 OVMax= 2.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.03D+00 3.54D-01 7.70D-01 6.69D-01 E= -2210.06783319515 Delta-E= -0.000000068704 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06783319515 IErMin= 6 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.142D-01-0.299D-02 0.779D-01 0.457D+00 0.455D+00 Coeff: -0.151D-02 0.142D-01-0.299D-02 0.779D-01 0.457D+00 0.455D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=7.07D-05 DE=-6.87D-08 OVMax= 1.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.03D+00 3.56D-01 7.74D-01 8.21D-01 CP: 6.71D-01 E= -2210.06783324986 Delta-E= -0.000000054702 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06783324986 IErMin= 7 ErrMin= 5.59D-06 ErrMax= 5.59D-06 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.168D-01-0.843D-02 0.202D-01 0.273D+00 0.351D+00 Coeff-Com: 0.381D+00 Coeff: 0.189D-03-0.168D-01-0.843D-02 0.202D-01 0.273D+00 0.351D+00 Coeff: 0.381D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.87D-07 MaxDP=2.87D-05 DE=-5.47D-08 OVMax= 4.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.03D+00 3.59D-01 7.88D-01 8.50D-01 CP: 6.81D-01 5.03D-01 E= -2210.06783326303 Delta-E= -0.000000013177 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06783326303 IErMin= 8 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.152D-01-0.558D-02 0.144D-02 0.127D+00 0.187D+00 Coeff-Com: 0.255D+00 0.450D+00 Coeff: 0.394D-03-0.152D-01-0.558D-02 0.144D-02 0.127D+00 0.187D+00 Coeff: 0.255D+00 0.450D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=6.39D-06 DE=-1.32D-08 OVMax= 1.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.03D+00 3.60D-01 7.93D-01 8.55D-01 CP: 6.80D-01 5.45D-01 8.39D-01 E= -2210.06783326395 Delta-E= -0.000000000914 Rises=F Damp=F DIIS: error= 8.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06783326395 IErMin= 9 ErrMin= 8.41D-07 ErrMax= 8.41D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.541D-02-0.145D-02-0.325D-02 0.140D-01 0.343D-01 Coeff-Com: 0.762D-01 0.295D+00 0.590D+00 Coeff: 0.203D-03-0.541D-02-0.145D-02-0.325D-02 0.140D-01 0.343D-01 Coeff: 0.762D-01 0.295D+00 0.590D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.90D-06 DE=-9.14D-10 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.03D+00 3.60D-01 7.95D-01 8.56D-01 CP: 6.99D-01 5.40D-01 9.08D-01 8.11D-01 E= -2210.06783326395 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06783326395 IErMin=10 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-04-0.175D-02-0.201D-03-0.299D-02-0.824D-02-0.216D-02 Coeff-Com: 0.223D-01 0.137D+00 0.432D+00 0.424D+00 Coeff: 0.940D-04-0.175D-02-0.201D-03-0.299D-02-0.824D-02-0.216D-02 Coeff: 0.223D-01 0.137D+00 0.432D+00 0.424D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=1.38D-06 DE=-3.64D-12 OVMax= 4.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 1.03D+00 3.60D-01 7.95D-01 8.58D-01 CP: 6.97D-01 5.57D-01 9.06D-01 9.07D-01 7.52D-01 E= -2210.06783326404 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06783326404 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.339D-05 0.213D-03-0.147D-02-0.980D-02-0.110D-01 Coeff-Com: -0.276D-02 0.355D-01 0.188D+00 0.325D+00 0.477D+00 Coeff: 0.221D-04 0.339D-05 0.213D-03-0.147D-02-0.980D-02-0.110D-01 Coeff: -0.276D-02 0.355D-01 0.188D+00 0.325D+00 0.477D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=4.95D-07 DE=-9.37D-11 OVMax= 3.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.03D+00 3.60D-01 7.95D-01 8.58D-01 CP: 6.99D-01 5.65D-01 9.24D-01 9.23D-01 8.37D-01 CP: 8.22D-01 E= -2210.06783326400 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.06783326404 IErMin=12 ErrMin= 9.75D-08 ErrMax= 9.75D-08 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-05 0.398D-03 0.195D-03-0.400D-03-0.505D-02-0.651D-02 Coeff-Com: -0.624D-02-0.224D-02 0.283D-01 0.125D+00 0.320D+00 0.546D+00 Coeff: -0.606D-05 0.398D-03 0.195D-03-0.400D-03-0.505D-02-0.651D-02 Coeff: -0.624D-02-0.224D-02 0.283D-01 0.125D+00 0.320D+00 0.546D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=4.37D-07 DE= 4.27D-11 OVMax= 2.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.03D+00 3.60D-01 7.95D-01 8.58D-01 CP: 6.99D-01 5.62D-01 9.39D-01 9.40D-01 8.55D-01 CP: 8.65D-01 9.77D-01 E= -2210.06783326399 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2210.06783326404 IErMin=13 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-05 0.221D-03 0.720D-04-0.115D-04-0.163D-02-0.224D-02 Coeff-Com: -0.268D-02-0.591D-02-0.960D-02 0.209D-01 0.124D+00 0.363D+00 Coeff-Com: 0.514D+00 Coeff: -0.599D-05 0.221D-03 0.720D-04-0.115D-04-0.163D-02-0.224D-02 Coeff: -0.268D-02-0.591D-02-0.960D-02 0.209D-01 0.124D+00 0.363D+00 Coeff: 0.514D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.28D-07 DE= 1.46D-11 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -2210.06783326 A.U. after 13 cycles Convg = 0.6949D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521191829339D+03 PE=-1.274514008940D+04 EE= 5.333086705421D+03 Leave Link 502 at Tue Jul 29 18:24:11 2008, MaxMem= 1009254400 cpu: 2022.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6739 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 18:24:33 2008, MaxMem= 1009254400 cpu: 43.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 18:24:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 18:27:22 2008, MaxMem= 1009254400 cpu: 583.3 (Enter /share/apps//g03/l716.exe) Dipole =-5.98244783D-02-6.56457042D-04-3.99794692D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000576770 -0.000034687 0.000266124 2 29 -0.000094527 -0.000002153 -0.001022585 3 29 0.000498747 -0.000103582 0.000549539 4 29 -0.000394560 0.000241282 0.000566508 5 29 0.000102669 0.000070795 0.000267872 6 29 0.000309393 -0.000478269 -0.000207432 7 29 -0.000260656 -0.000580709 -0.000392359 8 29 -0.000502296 0.000611948 -0.000260790 9 29 0.000399731 0.000406512 -0.000122790 10 29 -0.000210624 -0.000135210 0.000250536 11 7 -0.000101746 -0.000009673 0.001304230 12 6 0.001905855 0.000016155 -0.001196404 13 6 -0.002221591 0.000004939 -0.001023701 14 6 -0.000087226 0.000007926 0.000604795 15 1 -0.000480347 -0.000002244 0.000055168 16 6 -0.000010569 0.000004762 0.000766113 17 1 0.000476789 -0.000002636 0.000011099 18 6 0.000081716 -0.000018592 -0.001006492 19 1 -0.000111452 -0.000009091 0.000119116 20 1 0.000123120 -0.000002562 0.000097301 21 1 0.000000805 0.000015087 0.000374149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221591 RMS 0.000565152 Leave Link 716 at Tue Jul 29 18:27:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001370608 RMS 0.000186168 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 1.26D+00 RLast= 1.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00582 0.02057 0.02064 0.02097 0.02114 Eigenvalues --- 0.02142 0.02177 0.02208 0.02348 0.03052 Eigenvalues --- 0.03601 0.03811 0.05541 0.05635 0.05760 Eigenvalues --- 0.06262 0.06348 0.06800 0.06991 0.06999 Eigenvalues --- 0.07569 0.07918 0.08071 0.08127 0.08205 Eigenvalues --- 0.08590 0.09061 0.09369 0.09801 0.10510 Eigenvalues --- 0.10759 0.12358 0.13125 0.13480 0.13528 Eigenvalues --- 0.14735 0.15151 0.16000 0.16000 0.16002 Eigenvalues --- 0.16126 0.16708 0.22001 0.22315 0.24243 Eigenvalues --- 0.25203 0.33176 0.33608 0.33913 0.33968 Eigenvalues --- 0.36170 0.41028 0.44107 0.45391 0.46013 Eigenvalues --- 0.54820 0.656471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.96123853D-05. Quartic linear search produced a step of 0.32033. Iteration 1 RMS(Cart)= 0.00465723 RMS(Int)= 0.00002608 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92671 0.00003 -0.00150 0.00062 -0.00087 4.92584 R2 5.10752 -0.00015 0.00610 -0.00488 0.00122 5.10874 R3 5.12673 -0.00005 0.00594 -0.00372 0.00222 5.12895 R4 4.92122 0.00003 -0.00165 0.00085 -0.00079 4.92043 R5 3.94394 -0.00009 -0.01231 -0.00236 -0.01467 3.92927 R6 5.22650 -0.00017 -0.00999 0.00012 -0.00985 5.21665 R7 4.86832 -0.00027 0.00719 -0.00716 0.00004 4.86836 R8 4.97280 -0.00031 -0.00391 -0.00304 -0.00696 4.96584 R9 4.96040 -0.00032 -0.00408 -0.00320 -0.00729 4.95311 R10 4.59868 0.00016 -0.00148 0.00074 -0.00074 4.59794 R11 4.80124 0.00016 -0.00124 0.00208 0.00083 4.80207 R12 4.80074 0.00015 -0.00110 0.00195 0.00084 4.80158 R13 4.59428 0.00030 -0.00101 0.00232 0.00130 4.59557 R14 4.60900 0.00027 -0.00079 0.00241 0.00162 4.61062 R15 4.79806 0.00021 0.00022 0.00223 0.00245 4.80051 R16 4.80546 0.00012 0.00038 0.00072 0.00110 4.80656 R17 4.61852 0.00007 -0.00068 -0.00010 -0.00077 4.61775 R18 4.83214 -0.00001 -0.00062 0.00032 -0.00030 4.83185 R19 4.80428 0.00007 -0.00185 0.00141 -0.00043 4.80385 R20 4.53645 0.00031 -0.00130 0.00263 0.00136 4.53781 R21 4.53543 0.00029 -0.00073 0.00310 0.00232 4.53776 R22 4.53411 0.00039 -0.00071 0.00399 0.00324 4.53735 R23 4.53300 0.00038 -0.00199 0.00375 0.00179 4.53480 R24 4.80499 0.00003 -0.00115 0.00049 -0.00066 4.80433 R25 4.83194 0.00001 -0.00094 0.00081 -0.00013 4.83181 R26 2.56899 0.00120 0.00043 0.00144 0.00187 2.57086 R27 2.56809 0.00137 0.00039 0.00173 0.00212 2.57021 R28 2.65405 -0.00044 -0.00020 -0.00062 -0.00082 2.65323 R29 2.05378 -0.00038 -0.00017 -0.00059 -0.00075 2.05302 R30 2.65484 -0.00054 -0.00019 -0.00081 -0.00099 2.65385 R31 2.05355 -0.00039 -0.00016 -0.00061 -0.00077 2.05277 R32 2.66035 0.00036 0.00008 0.00024 0.00032 2.66067 R33 2.05163 -0.00016 -0.00006 -0.00016 -0.00022 2.05141 R34 2.65986 0.00047 0.00007 0.00043 0.00050 2.66036 R35 2.05161 -0.00015 -0.00006 -0.00016 -0.00022 2.05139 R36 2.05435 -0.00037 -0.00015 -0.00059 -0.00073 2.05362 A1 1.38704 0.00015 -0.00111 0.00190 0.00079 1.38783 A2 2.46494 0.00003 0.00353 -0.00033 0.00315 2.46809 A3 1.38322 0.00013 -0.00130 0.00179 0.00049 1.38370 A4 2.43482 -0.00017 -0.00248 -0.00153 -0.00402 2.43080 A5 2.43015 -0.00019 -0.00263 -0.00158 -0.00423 2.42592 A6 2.46372 0.00004 0.00352 -0.00027 0.00320 2.46692 A7 1.42255 0.00021 0.00107 0.00179 0.00286 1.42542 A8 1.40765 0.00011 0.00016 0.00141 0.00157 1.40922 A9 2.07578 -0.00012 0.00134 -0.00148 -0.00015 2.07563 A10 2.07319 -0.00014 0.00108 -0.00160 -0.00052 2.07266 A11 1.75863 -0.00005 -0.00023 -0.00011 -0.00035 1.75829 A12 1.54869 -0.00009 -0.00086 -0.00025 -0.00112 1.54757 A13 1.76252 -0.00005 -0.00004 -0.00028 -0.00033 1.76220 A14 2.13339 -0.00011 -0.00279 -0.00009 -0.00288 2.13052 A15 2.12976 -0.00007 -0.00270 0.00034 -0.00236 2.12740 A16 1.75162 -0.00001 -0.00084 0.00027 -0.00058 1.75104 A17 1.54138 -0.00006 -0.00107 -0.00009 -0.00118 1.54020 A18 1.74787 -0.00002 -0.00077 0.00026 -0.00052 1.74735 A19 2.15660 -0.00002 -0.00102 0.00022 -0.00081 2.15579 A20 2.09293 -0.00004 0.00205 -0.00127 0.00077 2.09370 A21 1.59698 0.00007 0.00102 0.00007 0.00111 1.59809 A22 1.75968 0.00009 0.00022 0.00072 0.00094 1.76062 A23 1.76955 0.00007 0.00073 0.00030 0.00103 1.77059 A24 2.14000 -0.00006 0.00045 -0.00084 -0.00038 2.13962 A25 2.16760 -0.00012 0.00160 -0.00187 -0.00027 2.16733 A26 1.77642 0.00003 0.00002 0.00006 0.00008 1.77650 A27 1.76643 -0.00004 -0.00055 -0.00028 -0.00083 1.76560 A28 1.56548 0.00000 -0.00019 0.00006 -0.00013 1.56535 A29 2.14868 -0.00009 0.00062 -0.00115 -0.00052 2.14815 A30 2.11034 -0.00008 -0.00081 -0.00015 -0.00096 2.10938 A31 1.79755 0.00000 0.00066 -0.00029 0.00038 1.79793 A32 1.77096 -0.00003 -0.00028 -0.00032 -0.00060 1.77036 A33 1.57536 0.00002 0.00004 0.00018 0.00022 1.57558 A34 2.13878 -0.00009 0.00062 -0.00102 -0.00039 2.13839 A35 2.10599 -0.00009 -0.00083 -0.00023 -0.00107 2.10492 A36 1.79429 -0.00003 0.00050 -0.00044 0.00007 1.79436 A37 1.56652 -0.00004 -0.00005 -0.00038 -0.00042 1.56610 A38 1.76744 -0.00005 -0.00041 -0.00033 -0.00074 1.76670 A39 2.14226 -0.00006 0.00046 -0.00088 -0.00042 2.14184 A40 2.17280 -0.00012 0.00196 -0.00215 -0.00019 2.17261 A41 1.78007 0.00005 0.00031 0.00004 0.00036 1.78042 A42 1.57583 0.00003 0.00020 0.00013 0.00033 1.57616 A43 1.76941 -0.00001 -0.00019 -0.00014 -0.00034 1.76907 A44 2.09628 -0.00002 0.00200 -0.00102 0.00097 2.09725 A45 2.15839 -0.00004 -0.00106 -0.00008 -0.00115 2.15723 A46 1.59583 0.00008 0.00089 0.00028 0.00119 1.59703 A47 1.76318 0.00010 0.00007 0.00080 0.00088 1.76406 A48 1.76511 0.00008 0.00049 0.00054 0.00104 1.76615 A49 2.07892 0.00038 0.00051 0.00166 0.00217 2.08109 A50 2.13078 -0.00040 -0.00038 -0.00163 -0.00201 2.12878 A51 2.07348 0.00002 -0.00014 -0.00003 -0.00016 2.07332 A52 2.13505 -0.00028 -0.00005 -0.00045 -0.00050 2.13456 A53 2.03170 -0.00017 -0.00013 -0.00133 -0.00146 2.03023 A54 2.11644 0.00045 0.00018 0.00178 0.00196 2.11840 A55 2.13520 -0.00029 -0.00006 -0.00046 -0.00052 2.13468 A56 2.03310 -0.00014 -0.00013 -0.00121 -0.00134 2.03175 A57 2.11489 0.00042 0.00020 0.00167 0.00187 2.11676 A58 2.07353 0.00027 0.00020 0.00064 0.00084 2.07438 A59 2.09217 -0.00019 -0.00022 -0.00040 -0.00063 2.09154 A60 2.11748 -0.00008 0.00002 -0.00024 -0.00022 2.11726 A61 2.07336 0.00026 0.00023 0.00062 0.00085 2.07420 A62 2.09204 -0.00016 -0.00025 -0.00028 -0.00053 2.09151 A63 2.11779 -0.00010 0.00002 -0.00034 -0.00032 2.11747 A64 2.07575 0.00002 -0.00018 -0.00032 -0.00051 2.07524 A65 2.10367 -0.00001 0.00008 0.00019 0.00027 2.10394 A66 2.10377 -0.00002 0.00010 0.00013 0.00023 2.10400 D1 -0.65268 0.00003 -0.00217 0.00166 -0.00052 -0.65320 D2 0.56437 -0.00003 -0.00144 0.00033 -0.00112 0.56324 D3 2.53629 0.00017 0.00365 0.00198 0.00571 2.54199 D4 -2.52985 0.00012 0.00438 0.00065 0.00510 -2.52475 D5 0.57477 0.00004 -0.00121 0.00105 -0.00015 0.57462 D6 -0.62793 0.00007 -0.00108 0.00138 0.00031 -0.62762 D7 -2.51375 0.00017 0.00446 0.00114 0.00551 -2.50824 D8 2.56673 0.00020 0.00460 0.00147 0.00597 2.57270 D9 -0.57742 -0.00001 0.00118 -0.00068 0.00050 -0.57692 D10 0.62110 -0.00008 0.00096 -0.00138 -0.00043 0.62067 D11 2.51874 -0.00014 -0.00419 -0.00092 -0.00502 2.51372 D12 -2.56592 -0.00021 -0.00441 -0.00163 -0.00595 -2.57187 D13 0.65804 -0.00002 0.00249 -0.00171 0.00078 0.65882 D14 -0.56114 0.00000 0.00142 -0.00065 0.00078 -0.56036 D15 -2.53851 -0.00016 -0.00365 -0.00189 -0.00562 -2.54412 D16 2.52550 -0.00015 -0.00471 -0.00083 -0.00562 2.51989 D17 -0.82235 -0.00011 -0.00475 -0.00034 -0.00518 -0.82754 D18 2.31648 -0.00011 -0.00465 -0.00018 -0.00491 2.31157 D19 -2.39605 -0.00010 -0.00428 -0.00014 -0.00434 -2.40039 D20 0.74279 -0.00010 -0.00417 0.00002 -0.00407 0.73872 D21 2.39060 0.00009 0.00388 0.00003 0.00382 2.39443 D22 -0.75374 0.00010 0.00398 0.00020 0.00409 -0.74965 D23 0.82874 0.00011 0.00484 0.00000 0.00493 0.83367 D24 -2.31561 0.00011 0.00495 0.00017 0.00520 -2.31041 D25 -0.56827 0.00002 -0.00045 0.00028 -0.00016 -0.56843 D26 0.57099 -0.00003 0.00050 -0.00047 0.00003 0.57102 D27 0.58579 0.00000 -0.00135 0.00051 -0.00083 0.58496 D28 -0.59699 0.00001 0.00129 -0.00037 0.00091 -0.59608 D29 0.51151 0.00001 0.00415 -0.00167 0.00248 0.51399 D30 -0.65959 -0.00004 0.00355 -0.00167 0.00189 -0.65770 D31 0.66395 0.00006 -0.00362 0.00188 -0.00174 0.66221 D32 -0.50829 -0.00002 -0.00392 0.00148 -0.00244 -0.51073 D33 -1.04766 0.00002 0.00026 -0.00001 0.00025 -1.04741 D34 0.01689 0.00004 0.00086 0.00003 0.00089 0.01778 D35 0.01740 -0.00004 0.00014 -0.00040 -0.00027 0.01714 D36 1.08195 -0.00002 0.00073 -0.00036 0.00037 1.08232 D37 1.60142 -0.00014 0.00319 -0.00300 0.00018 1.60160 D38 0.41573 -0.00007 0.00092 -0.00112 -0.00020 0.41553 D39 0.51988 -0.00003 0.00269 -0.00182 0.00088 0.52076 D40 -0.66581 0.00004 0.00042 0.00006 0.00049 -0.66531 D41 -1.60534 0.00011 -0.00365 0.00279 -0.00086 -1.60620 D42 -0.41027 0.00007 -0.00111 0.00102 -0.00009 -0.41036 D43 -0.52274 0.00002 -0.00314 0.00193 -0.00122 -0.52396 D44 0.67233 -0.00002 -0.00060 0.00016 -0.00045 0.67188 D45 -0.01737 0.00004 -0.00013 0.00039 0.00026 -0.01711 D46 -1.08203 0.00002 -0.00065 0.00027 -0.00038 -1.08241 D47 1.04662 -0.00001 -0.00013 0.00007 -0.00006 1.04656 D48 -0.01804 -0.00004 -0.00065 -0.00005 -0.00070 -0.01874 D49 1.03656 0.00001 -0.00052 0.00037 -0.00015 1.03640 D50 -0.02545 -0.00002 -0.00063 -0.00001 -0.00065 -0.02609 D51 -0.01732 0.00004 -0.00013 0.00039 0.00026 -0.01706 D52 -1.07932 0.00001 -0.00024 0.00001 -0.00024 -1.07955 D53 -1.57136 0.00003 0.00290 -0.00114 0.00174 -1.56962 D54 -0.45797 0.00003 0.00194 -0.00055 0.00138 -0.45659 D55 -0.44802 -0.00003 0.00042 -0.00072 -0.00031 -0.44833 D56 0.66537 -0.00003 -0.00054 -0.00013 -0.00068 0.66469 D57 1.58130 -0.00009 -0.00304 0.00042 -0.00261 1.57870 D58 0.47371 -0.00005 -0.00205 0.00019 -0.00185 0.47186 D59 0.45032 -0.00001 -0.00055 0.00035 -0.00020 0.45012 D60 -0.65727 0.00004 0.00044 0.00011 0.00056 -0.65671 D61 0.01733 -0.00004 0.00013 -0.00040 -0.00027 0.01707 D62 1.07988 -0.00003 0.00025 -0.00028 -0.00002 1.07985 D63 -1.03904 0.00001 0.00067 -0.00010 0.00057 -1.03848 D64 0.02350 0.00002 0.00079 0.00002 0.00081 0.02431 D65 -1.51466 0.00008 -0.00248 0.00205 -0.00042 -1.51508 D66 -0.39296 0.00003 -0.00314 0.00179 -0.00134 -0.39431 D67 -0.42314 0.00006 0.00097 0.00030 0.00128 -0.42186 D68 0.69856 0.00001 0.00031 0.00003 0.00036 0.69891 D69 1.65174 -0.00006 -0.00193 -0.00014 -0.00208 1.64966 D70 0.49395 -0.00001 -0.00255 0.00077 -0.00179 0.49216 D71 0.45638 -0.00009 -0.00002 -0.00101 -0.00103 0.45535 D72 -0.70141 -0.00004 -0.00063 -0.00010 -0.00074 -0.70215 D73 -0.00331 0.00002 -0.00002 0.00032 0.00029 -0.00302 D74 1.06434 -0.00002 0.00006 -0.00022 -0.00016 1.06418 D75 -1.06922 0.00004 0.00004 0.00048 0.00052 -1.06870 D76 -0.00157 0.00000 0.00013 -0.00006 0.00007 -0.00150 D77 -1.06191 0.00001 0.00008 0.00001 0.00010 -1.06181 D78 0.00422 -0.00002 0.00022 -0.00038 -0.00016 0.00406 D79 0.00157 0.00000 -0.00013 0.00006 -0.00007 0.00150 D80 1.06770 -0.00003 0.00002 -0.00033 -0.00032 1.06738 D81 1.07792 -0.00005 0.00018 -0.00031 -0.00013 1.07779 D82 0.00293 0.00001 -0.00003 0.00006 0.00004 0.00297 D83 0.00157 0.00000 -0.00013 0.00006 -0.00007 0.00150 D84 -1.07342 0.00005 -0.00033 0.00043 0.00010 -1.07332 D85 -0.00696 0.00000 0.00020 -0.00002 0.00018 -0.00678 D86 1.06121 -0.00002 0.00014 -0.00011 0.00003 1.06124 D87 -1.06974 0.00002 0.00019 0.00003 0.00022 -1.06952 D88 -0.00157 0.00000 0.00013 -0.00006 0.00007 -0.00150 D89 -1.64965 0.00009 0.00199 0.00042 0.00242 -1.64723 D90 -0.44968 0.00011 -0.00004 0.00113 0.00110 -0.44858 D91 -0.50249 -0.00002 0.00260 -0.00099 0.00162 -0.50088 D92 0.69748 0.00000 0.00057 -0.00029 0.00029 0.69777 D93 1.51118 -0.00003 0.00228 -0.00131 0.00097 1.51214 D94 0.42197 -0.00005 -0.00105 -0.00010 -0.00116 0.42081 D95 0.38545 0.00001 0.00267 -0.00104 0.00162 0.38707 D96 -0.70376 -0.00001 -0.00066 0.00016 -0.00051 -0.70427 D97 3.13896 0.00000 0.00009 0.00016 0.00025 3.13921 D98 -0.00262 0.00000 0.00010 0.00015 0.00025 -0.00237 D99 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 D100 -3.14154 0.00000 0.00000 0.00000 -0.00001 -3.14155 D101 -3.13876 0.00000 -0.00010 -0.00019 -0.00029 -3.13904 D102 0.00282 -0.00001 -0.00011 -0.00022 -0.00033 0.00250 D103 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00008 D104 -3.14152 0.00000 0.00000 -0.00005 -0.00006 -3.14157 D105 -0.00015 0.00000 0.00001 0.00002 0.00003 -0.00011 D106 3.14138 0.00000 0.00001 0.00007 0.00008 3.14146 D107 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D108 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00015 D109 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00008 D110 3.14154 0.00000 -0.00001 -0.00001 -0.00002 3.14152 D111 3.14152 0.00000 0.00001 0.00004 0.00005 3.14157 D112 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D113 0.00015 0.00000 -0.00001 -0.00004 -0.00004 0.00010 D114 -3.14120 -0.00001 -0.00004 -0.00016 -0.00020 -3.14140 D115 -3.14138 0.00000 -0.00001 -0.00008 -0.00009 -3.14147 D116 0.00046 -0.00001 -0.00004 -0.00021 -0.00025 0.00021 D117 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D118 3.14131 0.00001 0.00004 0.00015 0.00018 3.14149 D119 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D120 -0.00032 0.00001 0.00004 0.00017 0.00020 -0.00011 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.023161 0.001800 NO RMS Displacement 0.004663 0.001200 NO Predicted change in Energy=-2.061382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 18:27:45 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.112370 -0.001886 0.047475 2 29 0 0.113382 0.002996 6.282061 3 29 0 1.912555 0.003273 4.188377 4 29 0 -1.576651 -0.005803 4.337671 5 29 0 0.177872 -1.700310 4.282065 6 29 0 1.295214 -1.200388 2.037210 7 29 0 -1.103675 -1.197966 2.144893 8 29 0 -1.112589 1.203075 2.148430 9 29 0 1.284542 1.200865 2.037219 10 29 0 0.172668 1.699580 4.285037 11 7 0 0.028918 0.001340 -2.030125 12 6 0 1.188413 0.004208 -2.741718 13 6 0 -1.152852 -0.002197 -2.703379 14 6 0 1.207117 0.003671 -4.145622 15 1 0 2.108346 0.006945 -2.163781 16 6 0 -1.217483 -0.003080 -4.106246 17 1 0 -2.054272 -0.004384 -2.097209 18 6 0 -0.016897 -0.000103 -4.841423 19 1 0 2.155888 0.006164 -4.673127 20 1 0 -2.183010 -0.006010 -4.602395 21 1 0 -0.034546 -0.000792 -5.928007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.234588 0.000000 3 Cu 4.515281 2.760532 0.000000 4 Cu 4.610704 2.576226 3.492410 0.000000 5 Cu 4.562970 2.627811 2.433124 2.439835 0.000000 6 Cu 2.606640 4.567671 2.541147 3.868690 2.556903 7 Cu 2.703431 4.476572 3.836202 2.540321 2.542089 8 Cu 2.714123 4.475500 3.840886 2.543524 3.827184 9 Cu 2.603782 4.563463 2.540887 3.864524 3.831562 10 Cu 4.566788 2.621072 2.431873 2.443607 3.399895 11 N 2.079277 8.312615 6.497527 6.567094 6.539231 12 C 2.989565 9.087589 6.967826 7.600225 7.297952 13 C 3.027868 9.074222 7.542748 7.053793 7.311008 14 C 4.333654 10.484886 8.363802 8.928365 8.659608 15 H 2.978868 8.678258 6.355176 7.473168 6.941930 16 C 4.361411 10.473212 8.865549 8.451552 8.671296 17 H 3.048609 8.655111 7.432656 6.452581 6.968054 18 C 4.890607 11.124247 9.233639 9.310673 9.282601 19 H 5.143939 11.143966 8.864845 9.753280 9.328455 20 H 5.185564 11.124067 9.698011 8.960605 9.347623 21 H 5.977288 12.210965 10.302061 10.380860 10.352732 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.401306 0.000000 8 Cu 3.403898 2.401060 0.000000 9 Cu 2.401277 3.386675 2.399711 0.000000 10 Cu 3.837010 3.821654 2.542340 2.556886 0.000000 11 N 4.426157 4.489084 4.495278 4.422526 6.541097 12 C 4.929564 5.529725 5.535832 4.927420 7.299404 13 C 5.468260 4.993799 4.999435 5.464569 7.313754 14 C 6.299598 6.808397 6.814300 6.298158 8.661536 15 H 4.446028 5.507592 5.513648 4.444379 6.942559 16 C 6.744571 6.365332 6.370775 6.741793 8.674399 17 H 5.453706 4.508182 4.513333 5.449202 6.971070 18 C 7.104781 7.171093 7.176783 7.102942 9.285318 19 H 6.872056 7.652456 7.658275 6.871339 9.330033 20 H 7.590055 6.936254 6.941276 7.587156 9.351187 21 H 8.164066 8.230917 8.236522 8.162647 10.355698 11 12 13 14 15 11 N 0.000000 12 C 1.360441 0.000000 13 C 1.360097 2.341588 0.000000 14 C 2.421464 1.404029 2.765783 0.000000 15 H 2.083727 1.086414 3.305550 2.177135 0.000000 16 C 2.421532 2.765923 1.404355 2.424929 3.851547 17 H 2.084278 3.306126 1.086280 3.851327 4.163166 18 C 2.811672 2.421064 2.421080 1.407964 3.418548 19 H 3.392563 2.160175 3.850680 1.085557 2.509796 20 H 3.392529 3.850807 2.160440 3.420774 4.935863 21 H 3.898400 3.412931 3.413039 2.172244 4.331448 16 17 18 19 20 16 C 0.000000 17 H 2.176337 0.000000 18 C 1.407800 3.417839 0.000000 19 H 3.420683 4.935677 2.179302 0.000000 20 H 1.085548 2.508492 2.179269 4.339492 0.000000 21 H 2.172133 4.330625 1.086728 2.524436 2.524514 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3241118 0.0886910 0.0870679 Leave Link 202 at Tue Jul 29 18:27:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3681.8108197504 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 18:28:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26260. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 18:28:25 2008, MaxMem= 1009254400 cpu: 23.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 18:28:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.62706418813 Leave Link 401 at Tue Jul 29 18:29:01 2008, MaxMem= 1009254400 cpu: 53.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06781478726 DIIS: error= 4.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06781478726 IErMin= 1 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 2.90D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=2.25D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.55D-05 CP: 1.00D+00 E= -2210.06786118525 Delta-E= -0.000046397987 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06786118525 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.551D-01 0.945D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.550D-01 0.945D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=7.54D-04 DE=-4.64D-05 OVMax= 9.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 1.00D+00 1.03D+00 E= -2210.06785046785 Delta-E= 0.000010717398 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06786118525 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 2.42D-06 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 Coeff-Com: -0.303D-01 0.755D+00 0.275D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.104D-01 0.787D+00 0.223D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=5.43D-04 DE= 1.07D-05 OVMax= 5.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 1.04D+00 4.23D-01 E= -2210.06786295013 Delta-E= -0.000012482279 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06786295013 IErMin= 4 ErrMin= 4.85D-05 ErrMax= 4.85D-05 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.430D+00 0.764D-01 0.514D+00 Coeff: -0.196D-01 0.430D+00 0.764D-01 0.514D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=1.12D-04 DE=-1.25D-05 OVMax= 9.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.05D+00 3.17D-01 9.24D-01 E= -2210.06786330168 Delta-E= -0.000000351546 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06786330168 IErMin= 5 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-02 0.129D+00-0.121D-01 0.401D+00 0.489D+00 Coeff: -0.699D-02 0.129D+00-0.121D-01 0.401D+00 0.489D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=7.03D-05 DE=-3.52D-07 OVMax= 9.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.05D+00 3.16D-01 9.77D-01 6.03D-01 E= -2210.06786332524 Delta-E= -0.000000023560 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06786332524 IErMin= 6 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-03 0.206D-04-0.225D-01 0.166D+00 0.379D+00 0.478D+00 Coeff: -0.842D-03 0.206D-04-0.225D-01 0.166D+00 0.379D+00 0.478D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=3.64D-05 DE=-2.36D-08 OVMax= 8.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.05D+00 3.23D-01 1.02D+00 7.83D-01 CP: 6.67D-01 E= -2210.06786333738 Delta-E= -0.000000012145 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06786333738 IErMin= 7 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 9.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.170D-01-0.165D-01 0.803D-01 0.220D+00 0.357D+00 Coeff-Com: 0.376D+00 Coeff: 0.281D-03-0.170D-01-0.165D-01 0.803D-01 0.220D+00 0.357D+00 Coeff: 0.376D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=1.18D-05 DE=-1.21D-08 OVMax= 3.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.05D+00 3.23D-01 1.03D+00 7.92D-01 CP: 7.66D-01 7.26D-01 E= -2210.06786333946 Delta-E= -0.000000002071 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06786333946 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.114D-01-0.445D-02 0.546D-02 0.399D-01 0.128D+00 Coeff-Com: 0.252D+00 0.590D+00 Coeff: 0.418D-03-0.114D-01-0.445D-02 0.546D-02 0.399D-01 0.128D+00 Coeff: 0.252D+00 0.590D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.59D-06 DE=-2.07D-09 OVMax= 3.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.05D+00 3.23D-01 1.05D+00 7.94D-01 CP: 7.97D-01 8.56D-01 1.11D+00 E= -2210.06786333985 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06786333985 IErMin= 9 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.399D-02 0.788D-03-0.141D-01-0.185D-01 0.924D-02 Coeff-Com: 0.101D+00 0.388D+00 0.538D+00 Coeff: 0.224D-03-0.399D-02 0.788D-03-0.141D-01-0.185D-01 0.924D-02 Coeff: 0.101D+00 0.388D+00 0.538D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.46D-06 DE=-3.90D-10 OVMax= 1.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 1.05D+00 3.23D-01 1.05D+00 8.06D-01 CP: 8.21D-01 9.26D-01 1.31D+00 1.08D+00 E= -2210.06786333997 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06786333997 IErMin=10 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 4.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04 0.108D-02 0.275D-02-0.159D-01-0.326D-01-0.447D-01 Coeff-Com: -0.105D-01 0.906D-01 0.458D+00 0.552D+00 Coeff: 0.361D-04 0.108D-02 0.275D-02-0.159D-01-0.326D-01-0.447D-01 Coeff: -0.105D-01 0.906D-01 0.458D+00 0.552D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=2.02D-06 DE=-1.26D-10 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.05D+00 3.24D-01 1.05D+00 8.17D-01 CP: 8.37D-01 9.95D-01 1.44D+00 1.27D+00 8.75D-01 E= -2210.06786333996 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.06786333997 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-04 0.139D-02 0.130D-02-0.567D-02-0.146D-01-0.232D-01 Coeff-Com: -0.187D-01-0.212D-01 0.119D+00 0.334D+00 0.628D+00 Coeff: -0.255D-04 0.139D-02 0.130D-02-0.567D-02-0.146D-01-0.232D-01 Coeff: -0.187D-01-0.212D-01 0.119D+00 0.334D+00 0.628D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=6.61D-07 DE= 1.27D-11 OVMax= 6.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.05D+00 3.24D-01 1.05D+00 8.17D-01 CP: 8.45D-01 1.01D+00 1.50D+00 1.35D+00 1.01D+00 CP: 7.34D-01 E= -2210.06786334004 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06786334004 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.839D-03 0.482D-03-0.156D-02-0.543D-02-0.967D-02 Coeff-Com: -0.126D-01-0.339D-01 0.166D-01 0.148D+00 0.499D+00 0.398D+00 Coeff: -0.245D-04 0.839D-03 0.482D-03-0.156D-02-0.543D-02-0.967D-02 Coeff: -0.126D-01-0.339D-01 0.166D-01 0.148D+00 0.499D+00 0.398D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.42D-07 DE=-8.09D-11 OVMax= 1.78D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.75D-09 CP: 1.00D+00 1.05D+00 3.24D-01 1.05D+00 8.17D-01 CP: 8.47D-01 1.02D+00 1.52D+00 1.38D+00 1.02D+00 CP: 8.74D-01 6.91D-01 E= -2210.06786333998 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06786334004 IErMin=13 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.228D-03-0.580D-04 0.666D-03 0.533D-03 0.339D-03 Coeff-Com: -0.305D-02-0.198D-01-0.371D-01-0.351D-03 0.227D+00 0.309D+00 Coeff-Com: 0.522D+00 Coeff: -0.116D-04 0.228D-03-0.580D-04 0.666D-03 0.533D-03 0.339D-03 Coeff: -0.305D-02-0.198D-01-0.371D-01-0.351D-03 0.227D+00 0.309D+00 Coeff: 0.522D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=1.53D-07 DE= 6.46D-11 OVMax= 1.23D-06 SCF Done: E(RB+HF-LYP) = -2210.06786334 A.U. after 13 cycles Convg = 0.7320D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521185782225D+03 PE=-1.274716751720D+04 EE= 5.334103051883D+03 Leave Link 502 at Tue Jul 29 18:37:46 2008, MaxMem= 1009254400 cpu: 2021.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26260. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 18:38:09 2008, MaxMem= 1009254400 cpu: 43.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 18:38:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 18:40:55 2008, MaxMem= 1009254400 cpu: 575.4 (Enter /share/apps//g03/l716.exe) Dipole =-6.12188675D-02-5.76490697D-04-4.00467245D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000586004 -0.000040832 0.000875471 2 29 -0.000151914 -0.000001283 -0.000751593 3 29 0.000532627 -0.000056577 0.000495025 4 29 -0.000382695 0.000175436 0.000470964 5 29 0.000065549 0.000039207 0.000207792 6 29 0.000243701 -0.000352353 -0.000190647 7 29 -0.000185401 -0.000421787 -0.000349121 8 29 -0.000411073 0.000464691 -0.000238504 9 29 0.000317537 0.000281760 -0.000108579 10 29 -0.000138384 -0.000097192 0.000187301 11 7 -0.000239324 -0.000000269 -0.000048372 12 6 0.000679987 0.000009936 -0.000583415 13 6 -0.000928414 0.000001842 -0.000455616 14 6 -0.000029246 0.000002836 0.000237258 15 1 -0.000172263 -0.000001916 0.000047518 16 6 -0.000016296 0.000002654 0.000339695 17 1 0.000175325 -0.000001360 0.000034650 18 6 0.000048493 -0.000005656 -0.000351064 19 1 -0.000037885 -0.000004099 0.000033310 20 1 0.000045448 -0.000000389 0.000018371 21 1 -0.000001776 0.000005350 0.000129556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928414 RMS 0.000314898 Leave Link 716 at Tue Jul 29 18:41:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000616870 RMS 0.000114234 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Trust test= 1.46D+00 RLast= 3.29D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00526 0.02057 0.02064 0.02097 0.02114 Eigenvalues --- 0.02141 0.02177 0.02208 0.02347 0.02675 Eigenvalues --- 0.03060 0.03811 0.05562 0.05765 0.05772 Eigenvalues --- 0.06346 0.06407 0.06800 0.06991 0.06995 Eigenvalues --- 0.07574 0.07978 0.08057 0.08088 0.08163 Eigenvalues --- 0.08409 0.09072 0.09363 0.09770 0.10511 Eigenvalues --- 0.11055 0.12362 0.13376 0.13495 0.13592 Eigenvalues --- 0.14738 0.14979 0.16000 0.16000 0.16002 Eigenvalues --- 0.16136 0.16987 0.22001 0.22311 0.24304 Eigenvalues --- 0.24805 0.33176 0.33612 0.33907 0.33968 Eigenvalues --- 0.36250 0.41030 0.44042 0.45339 0.45998 Eigenvalues --- 0.54814 0.614591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10932327D-05. Quartic linear search produced a step of 0.88964. Iteration 1 RMS(Cart)= 0.00642511 RMS(Int)= 0.00002885 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92584 0.00004 -0.00078 0.00098 0.00021 4.92605 R2 5.10874 -0.00014 0.00109 -0.00049 0.00060 5.10935 R3 5.12895 -0.00006 0.00198 0.00039 0.00237 5.13132 R4 4.92043 0.00005 -0.00070 0.00116 0.00046 4.92089 R5 3.92927 0.00062 -0.01305 0.00478 -0.00827 3.92099 R6 5.21665 -0.00008 -0.00876 -0.00190 -0.01065 5.20600 R7 4.86836 -0.00021 0.00004 -0.00059 -0.00053 4.86783 R8 4.96584 -0.00023 -0.00619 -0.00240 -0.00861 4.95723 R9 4.95311 -0.00024 -0.00648 -0.00260 -0.00910 4.94401 R10 4.59794 0.00016 -0.00066 0.00095 0.00029 4.59823 R11 4.80207 0.00016 0.00074 0.00218 0.00291 4.80498 R12 4.80158 0.00015 0.00075 0.00191 0.00265 4.80424 R13 4.59557 0.00025 0.00115 0.00172 0.00287 4.59845 R14 4.61062 0.00022 0.00144 0.00197 0.00341 4.61404 R15 4.80051 0.00018 0.00218 0.00208 0.00425 4.80476 R16 4.80656 0.00011 0.00098 0.00118 0.00216 4.80872 R17 4.61775 0.00008 -0.00069 0.00073 0.00004 4.61779 R18 4.83185 0.00000 -0.00026 0.00100 0.00074 4.83259 R19 4.80385 0.00007 -0.00038 0.00095 0.00057 4.80442 R20 4.53781 0.00025 0.00121 0.00163 0.00286 4.54067 R21 4.53776 0.00020 0.00207 0.00130 0.00334 4.54109 R22 4.53735 0.00029 0.00288 0.00216 0.00501 4.54236 R23 4.53480 0.00031 0.00160 0.00227 0.00388 4.53868 R24 4.80433 0.00004 -0.00059 0.00078 0.00020 4.80453 R25 4.83181 0.00001 -0.00011 0.00103 0.00092 4.83273 R26 2.57086 0.00048 0.00166 0.00032 0.00198 2.57285 R27 2.57021 0.00060 0.00189 0.00051 0.00239 2.57261 R28 2.65323 -0.00018 -0.00073 -0.00012 -0.00086 2.65237 R29 2.05302 -0.00012 -0.00067 -0.00006 -0.00073 2.05230 R30 2.65385 -0.00024 -0.00088 -0.00023 -0.00112 2.65273 R31 2.05277 -0.00013 -0.00069 -0.00006 -0.00074 2.05203 R32 2.66067 0.00013 0.00028 0.00000 0.00028 2.66095 R33 2.05141 -0.00005 -0.00020 0.00000 -0.00019 2.05121 R34 2.66036 0.00019 0.00044 0.00009 0.00054 2.66089 R35 2.05139 -0.00005 -0.00020 0.00001 -0.00019 2.05120 R36 2.05362 -0.00013 -0.00065 -0.00007 -0.00072 2.05290 A1 1.38783 0.00012 0.00070 0.00060 0.00130 1.38912 A2 2.46809 0.00005 0.00281 0.00199 0.00476 2.47286 A3 1.38370 0.00010 0.00043 0.00042 0.00085 1.38455 A4 2.43080 -0.00015 -0.00358 -0.00262 -0.00621 2.42458 A5 2.42592 -0.00017 -0.00376 -0.00276 -0.00654 2.41939 A6 2.46692 0.00005 0.00285 0.00199 0.00480 2.47172 A7 1.42542 0.00018 0.00255 0.00158 0.00414 1.42956 A8 1.40922 0.00008 0.00139 0.00069 0.00209 1.41130 A9 2.07563 -0.00011 -0.00013 -0.00064 -0.00079 2.07484 A10 2.07266 -0.00013 -0.00047 -0.00077 -0.00125 2.07141 A11 1.75829 -0.00006 -0.00031 -0.00052 -0.00084 1.75744 A12 1.54757 -0.00009 -0.00100 -0.00076 -0.00177 1.54580 A13 1.76220 -0.00006 -0.00029 -0.00052 -0.00081 1.76139 A14 2.13052 -0.00009 -0.00256 -0.00110 -0.00366 2.12686 A15 2.12740 -0.00006 -0.00210 -0.00080 -0.00291 2.12449 A16 1.75104 -0.00002 -0.00052 -0.00029 -0.00082 1.75022 A17 1.54020 -0.00006 -0.00105 -0.00075 -0.00181 1.53839 A18 1.74735 -0.00002 -0.00046 -0.00034 -0.00081 1.74654 A19 2.15579 -0.00001 -0.00072 -0.00009 -0.00080 2.15499 A20 2.09370 -0.00003 0.00068 0.00000 0.00069 2.09439 A21 1.59809 0.00007 0.00099 0.00071 0.00171 1.59980 A22 1.76062 0.00008 0.00084 0.00063 0.00148 1.76210 A23 1.77059 0.00006 0.00092 0.00045 0.00138 1.77197 A24 2.13962 -0.00003 -0.00034 -0.00007 -0.00040 2.13922 A25 2.16733 -0.00010 -0.00024 -0.00069 -0.00093 2.16639 A26 1.77650 0.00004 0.00007 0.00014 0.00021 1.77670 A27 1.76560 -0.00003 -0.00074 -0.00038 -0.00112 1.76447 A28 1.56535 0.00000 -0.00011 -0.00001 -0.00013 1.56522 A29 2.14815 -0.00006 -0.00047 -0.00021 -0.00067 2.14748 A30 2.10938 -0.00005 -0.00086 -0.00008 -0.00094 2.10844 A31 1.79793 0.00000 0.00034 0.00025 0.00059 1.79852 A32 1.77036 -0.00002 -0.00054 -0.00029 -0.00083 1.76953 A33 1.57558 0.00002 0.00020 0.00015 0.00035 1.57593 A34 2.13839 -0.00006 -0.00035 -0.00021 -0.00055 2.13784 A35 2.10492 -0.00007 -0.00095 -0.00025 -0.00121 2.10371 A36 1.79436 -0.00002 0.00006 0.00004 0.00011 1.79446 A37 1.56610 -0.00004 -0.00038 -0.00034 -0.00072 1.56538 A38 1.76670 -0.00004 -0.00066 -0.00037 -0.00103 1.76567 A39 2.14184 -0.00003 -0.00038 -0.00003 -0.00040 2.14144 A40 2.17261 -0.00010 -0.00017 -0.00068 -0.00086 2.17175 A41 1.78042 0.00005 0.00032 0.00026 0.00058 1.78101 A42 1.57616 0.00002 0.00029 0.00020 0.00049 1.57665 A43 1.76907 -0.00001 -0.00030 -0.00011 -0.00041 1.76866 A44 2.09725 -0.00002 0.00087 0.00009 0.00096 2.09821 A45 2.15723 -0.00003 -0.00103 -0.00026 -0.00129 2.15595 A46 1.59703 0.00008 0.00106 0.00081 0.00189 1.59891 A47 1.76406 0.00009 0.00078 0.00070 0.00148 1.76554 A48 1.76615 0.00006 0.00093 0.00048 0.00142 1.76757 A49 2.08109 0.00033 0.00193 0.00133 0.00326 2.08435 A50 2.12878 -0.00031 -0.00179 -0.00124 -0.00302 2.12575 A51 2.07332 -0.00002 -0.00015 -0.00009 -0.00024 2.07308 A52 2.13456 -0.00010 -0.00044 -0.00002 -0.00047 2.13409 A53 2.03023 -0.00009 -0.00130 -0.00049 -0.00179 2.02845 A54 2.11840 0.00018 0.00175 0.00051 0.00225 2.12065 A55 2.13468 -0.00011 -0.00047 -0.00007 -0.00054 2.13414 A56 2.03175 -0.00008 -0.00120 -0.00051 -0.00171 2.03004 A57 2.11676 0.00018 0.00166 0.00058 0.00225 2.11900 A58 2.07438 0.00010 0.00075 0.00007 0.00082 2.07520 A59 2.09154 -0.00006 -0.00056 0.00004 -0.00051 2.09103 A60 2.11726 -0.00004 -0.00020 -0.00011 -0.00031 2.11695 A61 2.07420 0.00009 0.00075 0.00010 0.00086 2.07506 A62 2.09151 -0.00004 -0.00047 0.00010 -0.00036 2.09115 A63 2.11747 -0.00005 -0.00029 -0.00021 -0.00049 2.11698 A64 2.07524 0.00003 -0.00045 0.00001 -0.00044 2.07480 A65 2.10394 -0.00001 0.00024 0.00003 0.00027 2.10421 A66 2.10400 -0.00002 0.00021 -0.00004 0.00017 2.10417 D1 -0.65320 0.00002 -0.00046 0.00036 -0.00011 -0.65331 D2 0.56324 -0.00001 -0.00100 -0.00014 -0.00114 0.56210 D3 2.54199 0.00016 0.00508 0.00396 0.00910 2.55109 D4 -2.52475 0.00013 0.00454 0.00346 0.00807 -2.51668 D5 0.57462 0.00005 -0.00014 0.00070 0.00056 0.57518 D6 -0.62762 0.00006 0.00027 0.00066 0.00094 -0.62668 D7 -2.50824 0.00017 0.00490 0.00389 0.00871 -2.49953 D8 2.57270 0.00019 0.00531 0.00386 0.00909 2.58179 D9 -0.57692 -0.00002 0.00045 -0.00044 0.00000 -0.57692 D10 0.62067 -0.00008 -0.00038 -0.00070 -0.00108 0.61959 D11 2.51372 -0.00014 -0.00446 -0.00357 -0.00795 2.50577 D12 -2.57187 -0.00020 -0.00529 -0.00383 -0.00904 -2.58091 D13 0.65882 -0.00001 0.00069 -0.00029 0.00040 0.65922 D14 -0.56036 -0.00001 0.00069 -0.00008 0.00062 -0.55974 D15 -2.54412 -0.00016 -0.00500 -0.00397 -0.00904 -2.55317 D16 2.51989 -0.00015 -0.00500 -0.00376 -0.00883 2.51106 D17 -0.82754 -0.00011 -0.00461 -0.00287 -0.00756 -0.83510 D18 2.31157 -0.00010 -0.00437 -0.00277 -0.00722 2.30435 D19 -2.40039 -0.00010 -0.00386 -0.00255 -0.00633 -2.40671 D20 0.73872 -0.00010 -0.00362 -0.00245 -0.00599 0.73273 D21 2.39443 0.00009 0.00340 0.00228 0.00559 2.40002 D22 -0.74965 0.00010 0.00364 0.00238 0.00593 -0.74372 D23 0.83367 0.00010 0.00439 0.00273 0.00719 0.84086 D24 -2.31041 0.00011 0.00463 0.00283 0.00753 -2.30288 D25 -0.56843 0.00003 -0.00015 0.00027 0.00013 -0.56830 D26 0.57102 -0.00004 0.00003 -0.00041 -0.00038 0.57063 D27 0.58496 -0.00001 -0.00074 -0.00029 -0.00102 0.58394 D28 -0.59608 0.00001 0.00081 0.00032 0.00113 -0.59495 D29 0.51399 0.00000 0.00221 0.00027 0.00249 0.51648 D30 -0.65770 -0.00005 0.00168 0.00010 0.00178 -0.65592 D31 0.66221 0.00006 -0.00155 0.00008 -0.00148 0.66073 D32 -0.51073 0.00000 -0.00217 -0.00029 -0.00247 -0.51320 D33 -1.04741 0.00002 0.00023 0.00008 0.00030 -1.04711 D34 0.01778 0.00004 0.00079 0.00033 0.00112 0.01890 D35 0.01714 -0.00004 -0.00024 -0.00024 -0.00048 0.01665 D36 1.08232 -0.00002 0.00033 0.00001 0.00034 1.08267 D37 1.60160 -0.00013 0.00016 -0.00108 -0.00092 1.60068 D38 0.41553 -0.00007 -0.00018 -0.00061 -0.00079 0.41474 D39 0.52076 -0.00002 0.00078 -0.00026 0.00052 0.52128 D40 -0.66531 0.00004 0.00044 0.00021 0.00065 -0.66466 D41 -1.60620 0.00011 -0.00076 0.00084 0.00009 -1.60611 D42 -0.41036 0.00007 -0.00008 0.00058 0.00051 -0.40984 D43 -0.52396 0.00002 -0.00109 0.00018 -0.00091 -0.52488 D44 0.67188 -0.00002 -0.00040 -0.00009 -0.00049 0.67139 D45 -0.01711 0.00004 0.00023 0.00024 0.00047 -0.01664 D46 -1.08241 0.00002 -0.00034 0.00002 -0.00032 -1.08274 D47 1.04656 -0.00001 -0.00005 -0.00003 -0.00009 1.04648 D48 -0.01874 -0.00004 -0.00062 -0.00025 -0.00088 -0.01962 D49 1.03640 0.00002 -0.00014 0.00006 -0.00008 1.03633 D50 -0.02609 -0.00002 -0.00058 -0.00036 -0.00094 -0.02703 D51 -0.01706 0.00004 0.00023 0.00024 0.00047 -0.01659 D52 -1.07955 0.00001 -0.00021 -0.00018 -0.00039 -1.07994 D53 -1.56962 0.00001 0.00155 0.00005 0.00160 -1.56802 D54 -0.45659 0.00002 0.00123 0.00039 0.00162 -0.45498 D55 -0.44833 -0.00004 -0.00028 -0.00081 -0.00109 -0.44942 D56 0.66469 -0.00003 -0.00060 -0.00047 -0.00108 0.66362 D57 1.57870 -0.00006 -0.00232 -0.00051 -0.00283 1.57587 D58 0.47186 -0.00004 -0.00165 -0.00055 -0.00220 0.46967 D59 0.45012 0.00001 -0.00017 0.00048 0.00031 0.45043 D60 -0.65671 0.00003 0.00050 0.00044 0.00094 -0.65577 D61 0.01707 -0.00004 -0.00024 -0.00024 -0.00048 0.01659 D62 1.07985 -0.00002 -0.00002 0.00003 0.00001 1.07987 D63 -1.03848 0.00000 0.00050 0.00016 0.00067 -1.03781 D64 0.02431 0.00002 0.00072 0.00043 0.00116 0.02547 D65 -1.51508 0.00006 -0.00037 0.00022 -0.00015 -1.51523 D66 -0.39431 0.00003 -0.00120 0.00005 -0.00115 -0.39545 D67 -0.42186 0.00004 0.00114 0.00048 0.00163 -0.42023 D68 0.69891 0.00001 0.00032 0.00031 0.00063 0.69954 D69 1.64966 -0.00004 -0.00185 -0.00061 -0.00246 1.64720 D70 0.49216 0.00000 -0.00159 -0.00037 -0.00196 0.49020 D71 0.45535 -0.00008 -0.00092 -0.00068 -0.00160 0.45374 D72 -0.70215 -0.00004 -0.00066 -0.00044 -0.00111 -0.70326 D73 -0.00302 0.00002 0.00026 0.00027 0.00052 -0.00250 D74 1.06418 -0.00001 -0.00014 0.00002 -0.00012 1.06406 D75 -1.06870 0.00003 0.00046 0.00026 0.00072 -1.06798 D76 -0.00150 0.00000 0.00006 0.00001 0.00007 -0.00143 D77 -1.06181 0.00001 0.00009 0.00004 0.00013 -1.06169 D78 0.00406 -0.00001 -0.00014 -0.00012 -0.00026 0.00380 D79 0.00150 0.00000 -0.00006 -0.00001 -0.00007 0.00143 D80 1.06738 -0.00002 -0.00028 -0.00017 -0.00046 1.06692 D81 1.07779 -0.00004 -0.00012 -0.00003 -0.00015 1.07764 D82 0.00297 0.00001 0.00003 0.00013 0.00017 0.00314 D83 0.00150 0.00000 -0.00006 -0.00001 -0.00007 0.00143 D84 -1.07332 0.00004 0.00009 0.00015 0.00024 -1.07308 D85 -0.00678 -0.00001 0.00016 -0.00013 0.00003 -0.00675 D86 1.06124 -0.00001 0.00002 0.00002 0.00005 1.06129 D87 -1.06952 0.00000 0.00019 -0.00014 0.00005 -1.06947 D88 -0.00150 0.00000 0.00006 0.00001 0.00007 -0.00143 D89 -1.64723 0.00006 0.00215 0.00071 0.00286 -1.64437 D90 -0.44858 0.00009 0.00097 0.00074 0.00172 -0.44687 D91 -0.50088 -0.00003 0.00144 0.00004 0.00148 -0.49940 D92 0.69777 0.00001 0.00026 0.00007 0.00033 0.69810 D93 1.51214 -0.00002 0.00086 0.00009 0.00095 1.51310 D94 0.42081 -0.00003 -0.00103 -0.00041 -0.00144 0.41937 D95 0.38707 0.00000 0.00144 0.00018 0.00162 0.38868 D96 -0.70427 -0.00002 -0.00045 -0.00032 -0.00078 -0.70505 D97 3.13921 0.00000 0.00023 0.00010 0.00033 3.13954 D98 -0.00237 0.00000 0.00022 0.00010 0.00033 -0.00204 D99 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D100 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D101 -3.13904 0.00000 -0.00025 -0.00012 -0.00037 -3.13941 D102 0.00250 0.00000 -0.00029 -0.00013 -0.00042 0.00208 D103 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00005 D104 -3.14157 0.00000 -0.00005 -0.00002 -0.00007 3.14154 D105 -0.00011 0.00000 0.00003 0.00002 0.00005 -0.00007 D106 3.14146 0.00000 0.00007 0.00002 0.00009 3.14156 D107 3.14146 0.00000 0.00003 0.00001 0.00004 3.14150 D108 -0.00015 0.00000 0.00007 0.00002 0.00009 -0.00006 D109 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D110 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D111 3.14157 0.00000 0.00004 0.00002 0.00006 -3.14156 D112 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D113 0.00010 0.00000 -0.00004 -0.00002 -0.00006 0.00004 D114 -3.14140 0.00000 -0.00018 -0.00003 -0.00021 3.14158 D115 -3.14147 0.00000 -0.00008 -0.00003 -0.00011 -3.14158 D116 0.00021 0.00000 -0.00022 -0.00004 -0.00026 -0.00005 D117 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 D118 3.14149 0.00000 0.00016 0.00002 0.00018 -3.14151 D119 3.14157 0.00000 0.00004 0.00002 0.00006 -3.14155 D120 -0.00011 0.00000 0.00018 0.00003 0.00021 0.00010 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.028992 0.001800 NO RMS Displacement 0.006433 0.001200 NO Predicted change in Energy=-1.955261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 18:41:20 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.127712 -0.002348 0.045407 2 29 0 0.100471 0.003409 6.274531 3 29 0 1.908320 0.002770 4.195795 4 29 0 -1.585917 -0.004736 4.327347 5 29 0 0.171385 -1.699222 4.280168 6 29 0 1.300943 -1.201729 2.040444 7 29 0 -1.099973 -1.199160 2.136027 8 29 0 -1.109607 1.204530 2.139625 9 29 0 1.290116 1.201290 2.040656 10 29 0 0.165499 1.698758 4.282957 11 7 0 0.038918 0.000863 -2.027589 12 6 0 1.195068 0.004031 -2.746592 13 6 0 -1.147766 -0.002590 -2.694734 14 6 0 1.204797 0.003887 -4.150134 15 1 0 2.117057 0.006681 -2.172668 16 6 0 -1.219590 -0.003051 -4.096659 17 1 0 -2.044352 -0.005092 -2.082138 18 6 0 -0.023201 0.000258 -4.839184 19 1 0 2.150362 0.006520 -4.683154 20 1 0 -2.187748 -0.005939 -4.587433 21 1 0 -0.047185 0.000068 -5.925266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.229187 0.000000 3 Cu 4.516228 2.754898 0.000000 4 Cu 4.612109 2.575946 3.496721 0.000000 5 Cu 4.562290 2.623255 2.433278 2.441642 0.000000 6 Cu 2.606752 4.563002 2.542688 3.872555 2.557297 7 Cu 2.703750 4.473751 3.838894 2.542572 2.542391 8 Cu 2.715375 4.472631 3.844470 2.544666 3.828138 9 Cu 2.604025 4.558056 2.542292 3.867173 3.831441 10 Cu 4.566401 2.616258 2.433393 2.443629 3.397986 11 N 2.074899 8.302348 6.498090 6.559370 6.534189 12 C 2.989071 9.087288 6.978930 7.600958 7.302352 13 C 3.022452 9.055708 7.537843 7.035738 7.298492 14 C 4.331595 10.482995 8.375528 8.925012 8.662477 15 H 2.979502 8.684573 6.371884 7.480799 6.952327 16 C 4.355678 10.454865 8.862768 8.431968 8.659275 17 H 3.040447 8.627529 7.418633 6.425858 6.946834 18 C 4.886923 11.114404 9.239136 9.298785 9.278399 19 H 5.143003 11.147776 8.882248 9.754437 9.336329 20 H 5.179244 11.100374 9.691385 8.935071 9.330973 21 H 5.973234 12.200691 10.308243 10.367439 10.348248 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.402819 0.000000 8 Cu 3.407443 2.403712 0.000000 9 Cu 2.403043 3.388773 2.401765 0.000000 10 Cu 3.838089 3.822127 2.542445 2.557372 0.000000 11 N 4.425813 4.480271 4.487047 4.422345 6.536196 12 C 4.937689 5.527644 5.534242 4.935605 7.303880 13 C 5.464066 4.976979 4.982933 5.460450 7.301193 14 C 6.307615 6.802581 6.808750 6.306103 8.664280 15 H 4.458319 5.510735 5.517434 4.456795 6.953186 16 C 6.741954 6.347548 6.353077 6.739117 8.662135 17 H 5.442299 4.484481 4.490012 5.437965 6.949890 18 C 7.108264 7.159024 7.164798 7.106299 9.280839 19 H 6.883904 7.649809 7.655908 6.883103 9.337799 20 H 7.584828 6.914618 6.919604 7.581853 9.334215 21 H 8.167882 8.217722 8.223255 8.166224 10.350777 11 12 13 14 15 11 N 0.000000 12 C 1.361491 0.000000 13 C 1.361364 2.343416 0.000000 14 C 2.421669 1.403576 2.766366 0.000000 15 H 2.083206 1.086029 3.306313 2.177751 0.000000 16 C 2.421758 2.766460 1.403764 2.424986 3.851629 17 H 2.083993 3.306875 1.085886 3.851449 4.162411 18 C 2.812282 2.421391 2.421429 1.408113 3.419218 19 H 3.392677 2.159367 3.851174 1.085454 2.510706 20 H 3.392770 3.851264 2.159602 3.420626 4.935848 21 H 3.898628 3.412796 3.412861 2.172226 4.331971 16 17 18 19 20 16 C 0.000000 17 H 2.176818 0.000000 18 C 1.408084 3.418536 0.000000 19 H 3.420620 4.935692 2.179165 0.000000 20 H 1.085448 2.509396 2.179147 4.339184 0.000000 21 H 2.172175 4.331090 1.086346 2.524301 2.524251 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3236977 0.0887913 0.0871420 Leave Link 202 at Tue Jul 29 18:41:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3681.9046031579 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 18:41:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6741 LenP2D= 26263. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 18:42:00 2008, MaxMem= 1009254400 cpu: 25.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 18:42:11 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.55545488061 Leave Link 401 at Tue Jul 29 18:42:35 2008, MaxMem= 1009254400 cpu: 51.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06778319555 DIIS: error= 6.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06778319555 IErMin= 1 ErrMin= 6.29D-04 ErrMax= 6.29D-04 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 6.40D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.70D-03 OVMax= 3.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2210.06788893586 Delta-E= -0.000105740311 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06788893586 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 6.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-02 0.996D+00 Coeff: 0.387D-02 0.996D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=5.27D-04 DE=-1.06D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 1.04D+00 E= -2210.06788073687 Delta-E= 0.000008198991 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06788893586 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.35D-06 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.296D-01 0.744D+00 0.286D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.124D-01 0.763D+00 0.249D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.73D-04 DE= 8.20D-06 OVMax= 4.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 1.05D+00 4.05D-01 E= -2210.06789145099 Delta-E= -0.000010714116 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06789145099 IErMin= 4 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.388D+00 0.124D+00 0.506D+00 Coeff: -0.184D-01 0.388D+00 0.124D+00 0.506D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=9.41D-05 DE=-1.07D-05 OVMax= 1.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 1.06D+00 3.75D-01 7.88D-01 E= -2210.06789164598 Delta-E= -0.000000194992 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06789164598 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.981D-01 0.238D-01 0.327D+00 0.557D+00 Coeff: -0.562D-02 0.981D-01 0.238D-01 0.327D+00 0.557D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.23D-05 DE=-1.95D-07 OVMax= 1.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.06D+00 3.74D-01 8.02D-01 9.26D-01 E= -2210.06789167155 Delta-E= -0.000000025573 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06789167155 IErMin= 6 ErrMin= 5.39D-06 ErrMax= 5.39D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03-0.114D-01-0.102D-01 0.133D+00 0.438D+00 0.451D+00 Coeff: -0.240D-03-0.114D-01-0.102D-01 0.133D+00 0.438D+00 0.451D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.38D-05 DE=-2.56D-08 OVMax= 1.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.06D+00 3.79D-01 8.52D-01 1.04D+00 CP: 6.70D-01 E= -2210.06789168916 Delta-E= -0.000000017611 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06789168916 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.168D-01-0.878D-02 0.551D-01 0.228D+00 0.324D+00 Coeff-Com: 0.418D+00 Coeff: 0.357D-03-0.168D-01-0.878D-02 0.551D-01 0.228D+00 0.324D+00 Coeff: 0.418D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=1.36D-05 DE=-1.76D-08 OVMax= 5.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 1.06D+00 3.81D-01 8.69D-01 1.05D+00 CP: 7.86D-01 8.23D-01 E= -2210.06789169260 Delta-E= -0.000000003433 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06789169260 IErMin= 8 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.114D-01-0.420D-02 0.369D-03 0.551D-01 0.140D+00 Coeff-Com: 0.338D+00 0.482D+00 Coeff: 0.437D-03-0.114D-01-0.420D-02 0.369D-03 0.551D-01 0.140D+00 Coeff: 0.338D+00 0.482D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=5.48D-06 DE=-3.43D-09 OVMax= 4.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.06D+00 3.83D-01 8.80D-01 1.08D+00 CP: 8.21D-01 9.79D-01 9.43D-01 E= -2210.06789169360 Delta-E= -0.000000001001 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06789169360 IErMin= 9 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.416D-02-0.592D-03-0.168D-01-0.269D-01 0.148D-01 Coeff-Com: 0.166D+00 0.354D+00 0.513D+00 Coeff: 0.256D-03-0.416D-02-0.592D-03-0.168D-01-0.269D-01 0.148D-01 Coeff: 0.166D+00 0.354D+00 0.513D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=4.21D-06 DE=-1.00D-09 OVMax= 3.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 1.00D+00 1.06D+00 3.83D-01 8.81D-01 1.10D+00 CP: 8.60D-01 1.06D+00 1.17D+00 1.03D+00 E= -2210.06789169403 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06789169403 IErMin=10 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04 0.145D-02 0.134D-02-0.158D-01-0.473D-01-0.462D-01 Coeff-Com: 0.134D-02 0.718D-01 0.418D+00 0.616D+00 Coeff: 0.314D-04 0.145D-02 0.134D-02-0.158D-01-0.473D-01-0.462D-01 Coeff: 0.134D-02 0.718D-01 0.418D+00 0.616D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=3.45D-06 DE=-4.28D-10 OVMax= 2.62D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.06D+00 3.83D-01 8.84D-01 1.12D+00 CP: 8.91D-01 1.17D+00 1.24D+00 1.30D+00 9.37D-01 E= -2210.06789169411 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06789169411 IErMin=11 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.188D-02 0.105D-02-0.730D-02-0.274D-01-0.308D-01 Coeff-Com: -0.243D-01-0.101D-01 0.170D+00 0.430D+00 0.497D+00 Coeff: -0.320D-04 0.188D-02 0.105D-02-0.730D-02-0.274D-01-0.308D-01 Coeff: -0.243D-01-0.101D-01 0.170D+00 0.430D+00 0.497D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=9.25D-07 DE=-8.46D-11 OVMax= 8.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.06D+00 3.84D-01 8.84D-01 1.12D+00 CP: 9.00D-01 1.19D+00 1.31D+00 1.33D+00 1.06D+00 CP: 6.21D-01 E= -2210.06789169422 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06789169422 IErMin=12 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.968D-03 0.435D-03-0.178D-02-0.931D-02-0.116D-01 Coeff-Com: -0.203D-01-0.266D-01 0.371D-01 0.195D+00 0.404D+00 0.432D+00 Coeff: -0.266D-04 0.968D-03 0.435D-03-0.178D-02-0.931D-02-0.116D-01 Coeff: -0.203D-01-0.266D-01 0.371D-01 0.195D+00 0.404D+00 0.432D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=4.01D-07 DE=-1.11D-10 OVMax= 2.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.06D+00 3.84D-01 8.84D-01 1.12D+00 CP: 9.03D-01 1.20D+00 1.32D+00 1.35D+00 1.05D+00 CP: 7.65D-01 7.22D-01 E= -2210.06789169420 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06789169422 IErMin=13 ErrMin= 6.23D-08 ErrMax= 6.23D-08 EMaxC= 1.00D-01 BMatC= 6.89D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.186D-03 0.263D-04 0.545D-03 0.570D-03 0.930D-03 Coeff-Com: -0.573D-02-0.141D-01-0.226D-01 0.121D-01 0.160D+00 0.313D+00 Coeff-Com: 0.555D+00 Coeff: -0.102D-04 0.186D-03 0.263D-04 0.545D-03 0.570D-03 0.930D-03 Coeff: -0.573D-02-0.141D-01-0.226D-01 0.121D-01 0.160D+00 0.313D+00 Coeff: 0.555D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=2.09D-07 DE= 2.36D-11 OVMax= 1.43D-06 SCF Done: E(RB+HF-LYP) = -2210.06789169 A.U. after 13 cycles Convg = 0.9364D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521182797419D+03 PE=-1.274735848132D+04 EE= 5.334203189050D+03 Leave Link 502 at Tue Jul 29 18:51:12 2008, MaxMem= 1009254400 cpu: 2000.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6741 LenP2D= 26263. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 18:51:36 2008, MaxMem= 1009254400 cpu: 43.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 18:51:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 18:54:24 2008, MaxMem= 1009254400 cpu: 583.0 (Enter /share/apps//g03/l716.exe) Dipole =-6.21938556D-02-4.48894978D-04-4.00648524D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000628026 -0.000047776 0.001249192 2 29 -0.000213074 0.000000821 -0.000427882 3 29 0.000487141 0.000000423 0.000355044 4 29 -0.000301664 0.000081596 0.000301069 5 29 0.000012170 0.000081726 0.000080832 6 29 0.000106696 -0.000161698 -0.000134553 7 29 -0.000046829 -0.000187207 -0.000247455 8 29 -0.000235273 0.000247703 -0.000171750 9 29 0.000140913 0.000093520 -0.000062093 10 29 -0.000044175 -0.000124410 0.000059777 11 7 -0.000430630 0.000011542 -0.001270579 12 6 -0.000611005 0.000002436 0.000206034 13 6 0.000487725 -0.000001152 0.000255573 14 6 0.000046215 -0.000001688 -0.000174857 15 1 0.000147350 -0.000001381 0.000002831 16 6 -0.000036408 0.000000413 -0.000157016 17 1 -0.000139851 0.000000113 0.000024151 18 6 0.000007066 0.000005772 0.000305548 19 1 0.000031453 0.000001366 -0.000039200 20 1 -0.000031286 0.000002077 -0.000042175 21 1 -0.000004560 -0.000004196 -0.000112490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270579 RMS 0.000304343 Leave Link 716 at Tue Jul 29 18:54:37 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001024256 RMS 0.000101282 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Trust test= 1.45D+00 RLast= 4.24D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00455 0.01869 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02208 0.02350 Eigenvalues --- 0.03056 0.03811 0.05568 0.05774 0.05776 Eigenvalues --- 0.06347 0.06415 0.06799 0.06938 0.06994 Eigenvalues --- 0.07224 0.07581 0.08057 0.08091 0.08171 Eigenvalues --- 0.08557 0.09083 0.09357 0.09704 0.10511 Eigenvalues --- 0.11049 0.12079 0.12373 0.13439 0.13499 Eigenvalues --- 0.14022 0.14741 0.16000 0.16000 0.16002 Eigenvalues --- 0.16134 0.17908 0.22001 0.22793 0.24387 Eigenvalues --- 0.24589 0.33177 0.33631 0.33968 0.34016 Eigenvalues --- 0.36476 0.41032 0.44175 0.45581 0.46012 Eigenvalues --- 0.54806 0.734021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36217130D-05. Quartic linear search produced a step of 0.89271. Iteration 1 RMS(Cart)= 0.00893409 RMS(Int)= 0.00006090 Iteration 2 RMS(Cart)= 0.00005632 RMS(Int)= 0.00004671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92605 0.00002 0.00019 0.00081 0.00101 4.92706 R2 5.10935 -0.00015 0.00054 -0.00024 0.00030 5.10965 R3 5.13132 -0.00008 0.00211 0.00072 0.00284 5.13416 R4 4.92089 0.00003 0.00041 0.00099 0.00141 4.92230 R5 3.92099 0.00102 -0.00739 0.00711 -0.00028 3.92071 R6 5.20600 0.00003 -0.00950 -0.00182 -0.01128 5.19472 R7 4.86783 -0.00014 -0.00047 0.00055 0.00012 4.86796 R8 4.95723 -0.00015 -0.00769 -0.00245 -0.01017 4.94706 R9 4.94401 -0.00016 -0.00812 -0.00267 -0.01083 4.93318 R10 4.59823 0.00013 0.00026 0.00104 0.00129 4.59952 R11 4.80498 0.00014 0.00260 0.00228 0.00487 4.80985 R12 4.80424 0.00011 0.00237 0.00189 0.00425 4.80849 R13 4.59845 0.00016 0.00256 0.00152 0.00408 4.60252 R14 4.61404 0.00012 0.00305 0.00182 0.00487 4.61890 R15 4.80476 0.00011 0.00380 0.00187 0.00566 4.81043 R16 4.80872 0.00007 0.00193 0.00109 0.00301 4.81173 R17 4.61779 0.00005 0.00004 0.00092 0.00095 4.61874 R18 4.83259 -0.00001 0.00067 0.00101 0.00169 4.83428 R19 4.80442 0.00002 0.00051 0.00054 0.00106 4.80548 R20 4.54067 0.00014 0.00255 0.00131 0.00391 4.54458 R21 4.54109 0.00006 0.00298 0.00063 0.00356 4.54465 R22 4.54236 0.00013 0.00447 0.00163 0.00604 4.54840 R23 4.53868 0.00019 0.00347 0.00190 0.00541 4.54409 R24 4.80453 0.00002 0.00018 0.00058 0.00077 4.80529 R25 4.83273 -0.00002 0.00082 0.00086 0.00169 4.83442 R26 2.57285 -0.00033 0.00177 -0.00024 0.00153 2.57437 R27 2.57261 -0.00028 0.00214 -0.00009 0.00204 2.57465 R28 2.65237 0.00012 -0.00076 0.00009 -0.00067 2.65171 R29 2.05230 0.00013 -0.00065 0.00017 -0.00048 2.05182 R30 2.65273 0.00011 -0.00100 0.00002 -0.00098 2.65175 R31 2.05203 0.00013 -0.00066 0.00017 -0.00049 2.05154 R32 2.66095 -0.00010 0.00025 -0.00006 0.00019 2.66114 R33 2.05121 0.00005 -0.00017 0.00007 -0.00010 2.05111 R34 2.66089 -0.00010 0.00048 -0.00002 0.00046 2.66136 R35 2.05120 0.00005 -0.00017 0.00008 -0.00009 2.05111 R36 2.05290 0.00011 -0.00064 0.00012 -0.00053 2.05237 A1 1.38912 0.00007 0.00116 0.00042 0.00158 1.39070 A2 2.47286 0.00006 0.00425 0.00291 0.00709 2.47994 A3 1.38455 0.00006 0.00076 0.00021 0.00096 1.38551 A4 2.42458 -0.00013 -0.00555 -0.00342 -0.00900 2.41559 A5 2.41939 -0.00014 -0.00584 -0.00361 -0.00948 2.40990 A6 2.47172 0.00006 0.00429 0.00288 0.00709 2.47882 A7 1.42956 0.00013 0.00370 0.00164 0.00536 1.43492 A8 1.41130 0.00003 0.00186 0.00044 0.00229 1.41360 A9 2.07484 -0.00010 -0.00070 -0.00066 -0.00137 2.07346 A10 2.07141 -0.00011 -0.00111 -0.00079 -0.00192 2.06950 A11 1.75744 -0.00007 -0.00075 -0.00078 -0.00154 1.75590 A12 1.54580 -0.00009 -0.00158 -0.00105 -0.00266 1.54315 A13 1.76139 -0.00007 -0.00072 -0.00071 -0.00144 1.75995 A14 2.12686 -0.00005 -0.00326 -0.00133 -0.00460 2.12225 A15 2.12449 -0.00003 -0.00260 -0.00106 -0.00367 2.12082 A16 1.75022 -0.00002 -0.00073 -0.00049 -0.00124 1.74899 A17 1.53839 -0.00006 -0.00162 -0.00108 -0.00272 1.53567 A18 1.74654 -0.00003 -0.00072 -0.00058 -0.00132 1.74523 A19 2.15499 0.00001 -0.00072 -0.00002 -0.00073 2.15426 A20 2.09439 -0.00002 0.00061 0.00026 0.00088 2.09527 A21 1.59980 0.00007 0.00153 0.00102 0.00257 1.60238 A22 1.76210 0.00007 0.00132 0.00072 0.00205 1.76415 A23 1.77197 0.00005 0.00123 0.00057 0.00181 1.77378 A24 2.13922 -0.00001 -0.00036 0.00011 -0.00024 2.13897 A25 2.16639 -0.00008 -0.00083 -0.00061 -0.00145 2.16494 A26 1.77670 0.00004 0.00018 0.00019 0.00038 1.77708 A27 1.76447 -0.00003 -0.00100 -0.00045 -0.00146 1.76301 A28 1.56522 0.00000 -0.00011 -0.00004 -0.00015 1.56507 A29 2.14748 -0.00002 -0.00060 0.00001 -0.00057 2.14691 A30 2.10844 -0.00002 -0.00084 -0.00002 -0.00087 2.10757 A31 1.79852 0.00001 0.00053 0.00047 0.00101 1.79952 A32 1.76953 -0.00002 -0.00074 -0.00031 -0.00106 1.76847 A33 1.57593 0.00001 0.00031 0.00017 0.00048 1.57641 A34 2.13784 -0.00003 -0.00049 -0.00006 -0.00054 2.13730 A35 2.10371 -0.00004 -0.00108 -0.00026 -0.00135 2.10235 A36 1.79446 -0.00001 0.00010 0.00022 0.00032 1.79478 A37 1.56538 -0.00003 -0.00064 -0.00039 -0.00102 1.56436 A38 1.76567 -0.00003 -0.00092 -0.00043 -0.00136 1.76431 A39 2.14144 0.00000 -0.00036 0.00018 -0.00016 2.14128 A40 2.17175 -0.00007 -0.00077 -0.00051 -0.00128 2.17047 A41 1.78101 0.00005 0.00052 0.00038 0.00090 1.78190 A42 1.57665 0.00002 0.00044 0.00026 0.00070 1.57735 A43 1.76866 -0.00001 -0.00037 -0.00011 -0.00048 1.76818 A44 2.09821 -0.00001 0.00086 0.00031 0.00117 2.09938 A45 2.15595 0.00000 -0.00115 -0.00016 -0.00131 2.15463 A46 1.59891 0.00008 0.00168 0.00112 0.00283 1.60174 A47 1.76554 0.00008 0.00133 0.00082 0.00215 1.76770 A48 1.76757 0.00005 0.00127 0.00053 0.00181 1.76938 A49 2.08435 0.00019 0.00291 0.00116 0.00407 2.08842 A50 2.12575 -0.00018 -0.00270 -0.00123 -0.00392 2.12183 A51 2.07308 -0.00001 -0.00021 0.00007 -0.00014 2.07293 A52 2.13409 0.00008 -0.00042 0.00005 -0.00036 2.13373 A53 2.02845 0.00004 -0.00160 0.00005 -0.00155 2.02690 A54 2.12065 -0.00012 0.00201 -0.00010 0.00191 2.12256 A55 2.13414 0.00007 -0.00048 0.00000 -0.00048 2.13366 A56 2.03004 0.00002 -0.00153 -0.00003 -0.00155 2.02849 A57 2.11900 -0.00010 0.00201 0.00003 0.00203 2.12103 A58 2.07520 -0.00009 0.00074 -0.00016 0.00058 2.07578 A59 2.09103 0.00006 -0.00046 0.00014 -0.00032 2.09071 A60 2.11695 0.00002 -0.00028 0.00002 -0.00026 2.11670 A61 2.07506 -0.00008 0.00077 -0.00012 0.00065 2.07571 A62 2.09115 0.00007 -0.00033 0.00017 -0.00015 2.09099 A63 2.11698 0.00002 -0.00044 -0.00005 -0.00049 2.11648 A64 2.07480 0.00002 -0.00039 0.00015 -0.00024 2.07456 A65 2.10421 -0.00001 0.00024 -0.00005 0.00019 2.10441 A66 2.10417 -0.00001 0.00015 -0.00010 0.00005 2.10422 D1 -0.65331 0.00001 -0.00009 0.00017 0.00007 -0.65323 D2 0.56210 0.00000 -0.00102 -0.00020 -0.00122 0.56088 D3 2.55109 0.00015 0.00813 0.00528 0.01355 2.56465 D4 -2.51668 0.00013 0.00720 0.00491 0.01226 -2.50442 D5 0.57518 0.00005 0.00050 0.00083 0.00134 0.57653 D6 -0.62668 0.00005 0.00084 0.00064 0.00149 -0.62520 D7 -2.49953 0.00017 0.00778 0.00532 0.01293 -2.48660 D8 2.58179 0.00017 0.00811 0.00513 0.01307 2.59486 D9 -0.57692 -0.00003 0.00000 -0.00059 -0.00060 -0.57752 D10 0.61959 -0.00006 -0.00097 -0.00070 -0.00168 0.61791 D11 2.50577 -0.00015 -0.00710 -0.00492 -0.01185 2.49392 D12 -2.58091 -0.00018 -0.00807 -0.00503 -0.01292 -2.59382 D13 0.65922 -0.00001 0.00036 -0.00006 0.00031 0.65953 D14 -0.55974 -0.00001 0.00055 0.00000 0.00056 -0.55918 D15 -2.55317 -0.00015 -0.00807 -0.00535 -0.01357 -2.56674 D16 2.51106 -0.00015 -0.00788 -0.00529 -0.01332 2.49774 D17 -0.83510 -0.00010 -0.00675 -0.00406 -0.01096 -0.84605 D18 2.30435 -0.00010 -0.00644 -0.00398 -0.01057 2.29378 D19 -2.40671 -0.00010 -0.00565 -0.00356 -0.00902 -2.41574 D20 0.73273 -0.00010 -0.00534 -0.00347 -0.00864 0.72410 D21 2.40002 0.00009 0.00499 0.00318 0.00798 2.40800 D22 -0.74372 0.00009 0.00530 0.00326 0.00837 -0.73535 D23 0.84086 0.00010 0.00642 0.00397 0.01054 0.85139 D24 -2.30288 0.00010 0.00672 0.00405 0.01092 -2.29196 D25 -0.56830 0.00004 0.00012 0.00037 0.00050 -0.56780 D26 0.57063 -0.00005 -0.00034 -0.00051 -0.00087 0.56977 D27 0.58394 -0.00001 -0.00091 -0.00047 -0.00138 0.58256 D28 -0.59495 0.00001 0.00100 0.00045 0.00145 -0.59350 D29 0.51648 -0.00001 0.00222 0.00054 0.00277 0.51925 D30 -0.65592 -0.00005 0.00159 0.00025 0.00184 -0.65408 D31 0.66073 0.00007 -0.00132 -0.00005 -0.00137 0.65936 D32 -0.51320 0.00001 -0.00220 -0.00050 -0.00271 -0.51591 D33 -1.04711 0.00001 0.00027 0.00012 0.00039 -1.04672 D34 0.01890 0.00003 0.00100 0.00046 0.00146 0.02036 D35 0.01665 -0.00004 -0.00043 -0.00025 -0.00068 0.01598 D36 1.08267 -0.00002 0.00030 0.00009 0.00040 1.08306 D37 1.60068 -0.00011 -0.00083 -0.00092 -0.00177 1.59891 D38 0.41474 -0.00006 -0.00071 -0.00063 -0.00135 0.41338 D39 0.52128 -0.00001 0.00046 0.00000 0.00047 0.52175 D40 -0.66466 0.00003 0.00058 0.00029 0.00088 -0.66378 D41 -1.60611 0.00010 0.00008 0.00069 0.00079 -1.60532 D42 -0.40984 0.00007 0.00046 0.00068 0.00114 -0.40870 D43 -0.52488 0.00001 -0.00081 -0.00014 -0.00096 -0.52584 D44 0.67139 -0.00002 -0.00044 -0.00016 -0.00060 0.67078 D45 -0.01664 0.00004 0.00042 0.00024 0.00066 -0.01598 D46 -1.08274 0.00002 -0.00029 -0.00001 -0.00031 -1.08304 D47 1.04648 -0.00001 -0.00008 -0.00009 -0.00017 1.04631 D48 -0.01962 -0.00003 -0.00079 -0.00035 -0.00114 -0.02076 D49 1.03633 0.00002 -0.00007 -0.00004 -0.00011 1.03621 D50 -0.02703 -0.00001 -0.00084 -0.00053 -0.00137 -0.02840 D51 -0.01659 0.00004 0.00042 0.00024 0.00066 -0.01592 D52 -1.07994 0.00001 -0.00035 -0.00024 -0.00060 -1.08054 D53 -1.56802 0.00000 0.00143 0.00015 0.00159 -1.56643 D54 -0.45498 0.00002 0.00144 0.00056 0.00200 -0.45298 D55 -0.44942 -0.00005 -0.00097 -0.00106 -0.00204 -0.45146 D56 0.66362 -0.00002 -0.00096 -0.00065 -0.00162 0.66200 D57 1.57587 -0.00002 -0.00253 -0.00055 -0.00308 1.57279 D58 0.46967 -0.00002 -0.00196 -0.00062 -0.00258 0.46709 D59 0.45043 0.00002 0.00027 0.00071 0.00099 0.45141 D60 -0.65577 0.00003 0.00084 0.00064 0.00149 -0.65429 D61 0.01659 -0.00004 -0.00043 -0.00025 -0.00067 0.01591 D62 1.07987 -0.00001 0.00001 0.00013 0.00014 1.08001 D63 -1.03781 -0.00001 0.00060 0.00025 0.00085 -1.03696 D64 0.02547 0.00002 0.00103 0.00063 0.00166 0.02713 D65 -1.51523 0.00003 -0.00013 -0.00009 -0.00023 -1.51546 D66 -0.39545 0.00002 -0.00102 -0.00025 -0.00127 -0.39672 D67 -0.42023 0.00003 0.00145 0.00060 0.00205 -0.41818 D68 0.69954 0.00002 0.00056 0.00044 0.00101 0.70055 D69 1.64720 -0.00001 -0.00219 -0.00061 -0.00279 1.64441 D70 0.49020 0.00002 -0.00175 -0.00047 -0.00222 0.48798 D71 0.45374 -0.00006 -0.00143 -0.00074 -0.00218 0.45156 D72 -0.70326 -0.00004 -0.00099 -0.00061 -0.00161 -0.70487 D73 -0.00250 0.00001 0.00047 0.00028 0.00075 -0.00175 D74 1.06406 0.00000 -0.00011 0.00008 -0.00002 1.06404 D75 -1.06798 0.00001 0.00064 0.00023 0.00086 -1.06712 D76 -0.00143 0.00000 0.00007 0.00003 0.00009 -0.00133 D77 -1.06169 0.00001 0.00011 0.00009 0.00021 -1.06148 D78 0.00380 0.00000 -0.00023 -0.00004 -0.00027 0.00353 D79 0.00143 0.00000 -0.00007 -0.00003 -0.00009 0.00133 D80 1.06692 -0.00001 -0.00041 -0.00016 -0.00057 1.06634 D81 1.07764 -0.00002 -0.00013 0.00006 -0.00007 1.07757 D82 0.00314 0.00001 0.00015 0.00020 0.00034 0.00348 D83 0.00143 0.00000 -0.00007 -0.00003 -0.00009 0.00133 D84 -1.07308 0.00003 0.00021 0.00011 0.00032 -1.07275 D85 -0.00675 -0.00001 0.00003 -0.00023 -0.00020 -0.00696 D86 1.06129 0.00000 0.00004 0.00003 0.00008 1.06137 D87 -1.06947 -0.00001 0.00005 -0.00023 -0.00019 -1.06966 D88 -0.00143 0.00000 0.00007 0.00003 0.00009 -0.00133 D89 -1.64437 0.00001 0.00255 0.00065 0.00318 -1.64118 D90 -0.44687 0.00007 0.00153 0.00080 0.00234 -0.44453 D91 -0.49940 -0.00005 0.00132 0.00002 0.00134 -0.49806 D92 0.69810 0.00001 0.00030 0.00018 0.00049 0.69859 D93 1.51310 -0.00001 0.00085 0.00028 0.00114 1.51424 D94 0.41937 -0.00002 -0.00129 -0.00056 -0.00185 0.41752 D95 0.38868 -0.00001 0.00144 0.00031 0.00176 0.39044 D96 -0.70505 -0.00002 -0.00070 -0.00052 -0.00123 -0.70628 D97 3.13954 0.00000 0.00029 0.00009 0.00038 3.13991 D98 -0.00204 0.00000 0.00029 0.00008 0.00037 -0.00166 D99 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D100 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D101 -3.13941 0.00000 -0.00033 -0.00009 -0.00042 -3.13984 D102 0.00208 0.00000 -0.00037 -0.00009 -0.00046 0.00161 D103 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D104 3.14154 0.00000 -0.00007 -0.00001 -0.00007 3.14146 D105 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D106 3.14156 0.00000 0.00008 0.00000 0.00008 -3.14155 D107 3.14150 0.00000 0.00004 0.00000 0.00004 3.14155 D108 -0.00006 0.00000 0.00008 0.00000 0.00008 0.00003 D109 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D110 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D111 -3.14156 0.00000 0.00005 0.00001 0.00006 -3.14150 D112 0.00002 0.00000 0.00003 0.00001 0.00004 0.00006 D113 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D114 3.14158 0.00000 -0.00019 0.00001 -0.00017 3.14140 D115 -3.14158 0.00000 -0.00010 0.00000 -0.00010 3.14151 D116 -0.00005 0.00000 -0.00023 0.00001 -0.00022 -0.00026 D117 0.00002 0.00000 0.00003 0.00000 0.00003 0.00005 D118 -3.14151 0.00000 0.00016 -0.00001 0.00015 -3.14136 D119 -3.14155 0.00000 0.00005 0.00000 0.00005 -3.14150 D120 0.00010 0.00000 0.00019 -0.00001 0.00017 0.00027 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.042065 0.001800 NO RMS Displacement 0.008940 0.001200 NO Predicted change in Energy=-1.994839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 18:54:50 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.149972 -0.002985 0.045315 2 29 0 0.080512 0.003939 6.268268 3 29 0 1.902793 0.002178 4.210141 4 29 0 -1.599063 -0.003406 4.315113 5 29 0 0.162253 -1.697741 4.280593 6 29 0 1.309777 -1.203314 2.048314 7 29 0 -1.093848 -1.200543 2.126155 8 29 0 -1.104471 1.206340 2.129861 9 29 0 1.298789 1.201588 2.048823 10 29 0 0.155752 1.697592 4.283139 11 7 0 0.052626 0.000280 -2.027148 12 6 0 1.203526 0.003846 -2.756037 13 6 0 -1.140339 -0.003093 -2.685238 14 6 0 1.201239 0.004196 -4.159257 15 1 0 2.129097 0.006408 -2.188391 16 6 0 -1.222753 -0.003035 -4.086063 17 1 0 -2.030787 -0.005990 -2.064205 18 6 0 -0.032306 0.000705 -4.838534 19 1 0 2.142334 0.007057 -4.700022 20 1 0 -2.194632 -0.005884 -4.569316 21 1 0 -0.065160 0.001059 -5.924104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.223344 0.000000 3 Cu 4.518649 2.748927 0.000000 4 Cu 4.614142 2.576012 3.503434 0.000000 5 Cu 4.561790 2.617871 2.433962 2.444217 0.000000 6 Cu 2.607287 4.558131 2.545265 3.878080 2.558190 7 Cu 2.703910 4.470682 3.843097 2.545569 2.542951 8 Cu 2.716879 4.469492 3.849832 2.546258 3.829350 9 Cu 2.604769 4.552173 2.544543 3.871127 3.831268 10 Cu 4.566306 2.610528 2.435551 2.444134 3.395340 11 N 2.074750 8.295463 6.505913 6.553806 6.533214 12 C 2.992924 9.093912 7.001187 7.606295 7.313946 13 C 3.020070 9.036359 7.537038 7.015365 7.286383 14 C 4.334009 10.487579 8.398751 8.925061 8.672206 15 H 2.984370 8.701252 6.402534 7.496322 6.972830 16 C 4.353465 10.436029 8.865443 8.409600 8.648191 17 H 3.034105 8.595800 7.405440 6.393911 6.922998 18 C 4.887250 11.107375 9.253277 9.286765 9.277987 19 H 5.146632 11.160398 8.913384 9.760677 9.352994 20 H 5.176098 11.073825 9.688541 8.904369 9.313333 21 H 5.973295 12.193242 10.323554 10.353475 10.347631 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.404886 0.000000 8 Cu 3.411990 2.406909 0.000000 9 Cu 2.404927 3.391301 2.404630 0.000000 10 Cu 3.839462 3.822730 2.542852 2.558265 0.000000 11 N 4.431530 4.472841 4.480422 4.428273 6.535382 12 C 4.954827 5.528497 5.535778 4.952811 7.315504 13 C 5.463526 4.958381 4.964796 5.460030 7.289064 14 C 6.324856 6.798913 6.805473 6.323252 8.673793 15 H 4.481560 5.519005 5.526582 4.480162 6.973872 16 C 6.744254 6.327898 6.333585 6.741373 8.650777 17 H 5.431921 4.456897 4.462959 5.427828 6.926176 18 C 7.118955 7.146800 7.152735 7.116854 9.280070 19 H 6.906387 7.650350 7.656848 6.905460 9.354229 20 H 7.583386 6.889722 6.894702 7.580352 9.316227 21 H 8.179267 8.204188 8.209703 8.177358 10.349629 11 12 13 14 15 11 N 0.000000 12 C 1.362300 0.000000 13 C 1.362446 2.344944 0.000000 14 C 2.421821 1.403222 2.766907 0.000000 15 H 2.082731 1.085777 3.306987 2.178357 0.000000 16 C 2.421928 2.766920 1.403247 2.425108 3.851772 17 H 2.083752 3.307492 1.085627 3.851667 4.161756 18 C 2.812668 2.421587 2.421660 1.408213 3.419789 19 H 3.392813 2.158807 3.851675 1.085400 2.511666 20 H 3.393055 3.851695 2.159002 3.420554 4.935949 21 H 3.898735 3.412656 3.412664 2.172202 4.332475 16 17 18 19 20 16 C 0.000000 17 H 2.177346 0.000000 18 C 1.408329 3.419191 0.000000 19 H 3.420652 4.935852 2.179056 0.000000 20 H 1.085399 2.510463 2.179031 4.338955 0.000000 21 H 2.172195 4.331576 1.086067 2.524172 2.523915 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3231117 0.0888381 0.0871500 Leave Link 202 at Tue Jul 29 18:55:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3681.1136613546 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 18:55:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 295 295 295 295. Leave Link 302 at Tue Jul 29 18:55:38 2008, MaxMem= 1009254400 cpu: 38.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 18:55:49 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.14417444412 Leave Link 401 at Tue Jul 29 18:56:15 2008, MaxMem= 1009254400 cpu: 53.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06770659572 DIIS: error= 8.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06770659572 IErMin= 1 ErrMin= 8.84D-04 ErrMax= 8.84D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.33D-03 OVMax= 4.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -2210.06791630534 Delta-E= -0.000209709617 Rises=F Damp=F DIIS: error= 9.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06791630534 IErMin= 2 ErrMin= 9.96D-05 ErrMax= 9.96D-05 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03 0.100D+01 Coeff: -0.521D-03 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=7.77D-04 DE=-2.10D-04 OVMax= 1.74D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 1.04D+00 E= -2210.06790544019 Delta-E= 0.000010865147 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06791630534 IErMin= 2 ErrMin= 9.96D-05 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 4.04D-06 IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 Coeff-Com: -0.293D-01 0.729D+00 0.301D+00 Coeff-En: 0.000D+00 0.750D+00 0.250D+00 Coeff: -0.116D-01 0.742D+00 0.270D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=6.68D-04 DE= 1.09D-05 OVMax= 6.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.06D+00 4.15D-01 E= -2210.06792085014 Delta-E= -0.000015409944 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06792085014 IErMin= 4 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.391D+00 0.155D+00 0.473D+00 Coeff: -0.184D-01 0.391D+00 0.155D+00 0.473D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=2.18D-04 DE=-1.54D-05 OVMax= 3.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 1.00D+00 1.06D+00 4.19D-01 6.78D-01 E= -2210.06792118982 Delta-E= -0.000000339677 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06792118982 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.121D+00 0.424D-01 0.358D+00 0.485D+00 Coeff: -0.671D-02 0.121D+00 0.424D-01 0.358D+00 0.485D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=9.80D-05 DE=-3.40D-07 OVMax= 2.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 1.07D+00 4.10D-01 7.67D-01 7.22D-01 E= -2210.06792130890 Delta-E= -0.000000119087 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06792130890 IErMin= 6 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03-0.698D-02-0.834D-02 0.169D+00 0.398D+00 0.449D+00 Coeff: -0.510D-03-0.698D-02-0.834D-02 0.169D+00 0.398D+00 0.449D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.69D-05 DE=-1.19D-07 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.07D+00 4.11D-01 8.01D-01 8.77D-01 CP: 7.39D-01 E= -2210.06792135281 Delta-E= -0.000000043907 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06792135281 IErMin= 7 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.204D-01-0.111D-01 0.687D-01 0.229D+00 0.328D+00 Coeff-Com: 0.405D+00 Coeff: 0.474D-03-0.204D-01-0.111D-01 0.687D-01 0.229D+00 0.328D+00 Coeff: 0.405D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.67D-05 DE=-4.39D-08 OVMax= 9.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.07D+00 4.17D-01 8.25D-01 8.97D-01 CP: 7.87D-01 8.84D-01 E= -2210.06792136008 Delta-E= -0.000000007265 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06792136008 IErMin= 8 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 6.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.109D-01-0.411D-02-0.365D-02 0.396D-01 0.990D-01 Coeff-Com: 0.284D+00 0.596D+00 Coeff: 0.438D-03-0.109D-01-0.411D-02-0.365D-02 0.396D-01 0.990D-01 Coeff: 0.284D+00 0.596D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=9.34D-06 DE=-7.27D-09 OVMax= 8.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.07D+00 4.21D-01 8.31D-01 9.39D-01 CP: 8.15D-01 1.08D+00 9.98D-01 E= -2210.06792136235 Delta-E= -0.000000002270 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06792136235 IErMin= 9 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.429D-02-0.103D-02-0.196D-01-0.264D-01 0.670D-02 Coeff-Com: 0.119D+00 0.468D+00 0.457D+00 Coeff: 0.271D-03-0.429D-02-0.103D-02-0.196D-01-0.264D-01 0.670D-02 Coeff: 0.119D+00 0.468D+00 0.457D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=5.52D-06 DE=-2.27D-09 OVMax= 4.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.07D+00 4.21D-01 8.35D-01 9.56D-01 CP: 8.62D-01 1.14D+00 1.22D+00 9.50D-01 E= -2210.06792136326 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06792136326 IErMin=10 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-04 0.158D-02 0.110D-02-0.184D-01-0.499D-01-0.422D-01 Coeff-Com: -0.176D-01 0.168D+00 0.354D+00 0.604D+00 Coeff: 0.386D-04 0.158D-02 0.110D-02-0.184D-01-0.499D-01-0.422D-01 Coeff: -0.176D-01 0.168D+00 0.354D+00 0.604D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=5.30D-06 DE=-9.09D-10 OVMax= 3.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.18D-08 CP: 1.00D+00 1.07D+00 4.21D-01 8.39D-01 9.68D-01 CP: 8.98D-01 1.23D+00 1.37D+00 1.15D+00 9.88D-01 E= -2210.06792136359 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06792136359 IErMin=11 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-04 0.210D-02 0.991D-03-0.786D-02-0.274D-01-0.291D-01 Coeff-Com: -0.354D-01 0.710D-02 0.141D+00 0.422D+00 0.527D+00 Coeff: -0.376D-04 0.210D-02 0.991D-03-0.786D-02-0.274D-01-0.291D-01 Coeff: -0.354D-01 0.710D-02 0.141D+00 0.422D+00 0.527D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=1.46D-06 DE=-3.32D-10 OVMax= 1.48D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.07D+00 4.21D-01 8.40D-01 9.72D-01 CP: 9.05D-01 1.27D+00 1.41D+00 1.18D+00 1.11D+00 CP: 7.19D-01 E= -2210.06792136360 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06792136360 IErMin=12 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.959D-03 0.420D-03-0.172D-02-0.783D-02-0.951D-02 Coeff-Com: -0.162D-01-0.219D-01 0.289D-01 0.154D+00 0.394D+00 0.479D+00 Coeff: -0.275D-04 0.959D-03 0.420D-03-0.172D-02-0.783D-02-0.951D-02 Coeff: -0.162D-01-0.219D-01 0.289D-01 0.154D+00 0.394D+00 0.479D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=6.65D-07 DE=-1.18D-11 OVMax= 3.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.07D+00 4.21D-01 8.39D-01 9.73D-01 CP: 9.05D-01 1.28D+00 1.42D+00 1.21D+00 1.08D+00 CP: 8.16D-01 7.46D-01 E= -2210.06792136363 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06792136363 IErMin=13 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 8.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.220D-03 0.882D-04 0.353D-03 0.430D-03 0.136D-03 Coeff-Com: -0.322D-02-0.170D-01-0.127D-01 0.913D-02 0.164D+00 0.343D+00 Coeff-Com: 0.516D+00 Coeff: -0.109D-04 0.220D-03 0.882D-04 0.353D-03 0.430D-03 0.136D-03 Coeff: -0.322D-02-0.170D-01-0.127D-01 0.913D-02 0.164D+00 0.343D+00 Coeff: 0.516D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.84D-07 DE=-2.73D-11 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.13D-09 CP: 1.00D+00 1.07D+00 4.21D-01 8.40D-01 9.73D-01 CP: 9.06D-01 1.28D+00 1.43D+00 1.22D+00 1.11D+00 CP: 8.27D-01 7.86D-01 7.00D-01 E= -2210.06792136368 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.06792136368 IErMin=14 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05 0.577D-05-0.704D-06 0.606D-03 0.163D-02 0.144D-02 Coeff-Com: -0.390D-03-0.106D-01-0.159D-01-0.214D-01 0.549D-01 0.180D+00 Coeff-Com: 0.393D+00 0.417D+00 Coeff: -0.371D-05 0.577D-05-0.704D-06 0.606D-03 0.163D-02 0.144D-02 Coeff: -0.390D-03-0.106D-01-0.159D-01-0.214D-01 0.549D-01 0.180D+00 Coeff: 0.393D+00 0.417D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=1.48D-07 DE=-5.18D-11 OVMax= 8.22D-07 SCF Done: E(RB+HF-LYP) = -2210.06792136 A.U. after 14 cycles Convg = 0.7100D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521183313399D+03 PE=-1.274578907557D+04 EE= 5.333424179455D+03 Leave Link 502 at Tue Jul 29 19:05:36 2008, MaxMem= 1009254400 cpu: 2163.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 19:06:01 2008, MaxMem= 1009254400 cpu: 51.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 19:06:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 19:08:47 2008, MaxMem= 1009254400 cpu: 576.1 (Enter /share/apps//g03/l716.exe) Dipole =-6.30287133D-02-2.65155647D-04-4.00240275D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000678728 -0.000054915 0.001294011 2 29 -0.000297325 0.000004200 -0.000076029 3 29 0.000382448 0.000058155 0.000138587 4 29 -0.000148955 -0.000027692 0.000084261 5 29 -0.000041369 0.000188440 -0.000098837 6 29 -0.000078537 0.000056503 -0.000052301 7 29 0.000129267 0.000083788 -0.000103205 8 29 -0.000005223 -0.000000095 -0.000069752 9 29 -0.000102193 -0.000121688 0.000001219 10 29 0.000065367 -0.000209274 -0.000117381 11 7 -0.000645085 0.000024562 -0.001995378 12 6 -0.001618328 -0.000004026 0.000962162 13 6 0.001672046 -0.000004249 0.000901623 14 6 0.000117241 -0.000005855 -0.000532490 15 1 0.000377704 -0.000000940 -0.000067607 16 6 -0.000069876 -0.000001739 -0.000604282 17 1 -0.000371469 0.000001698 -0.000015090 18 6 -0.000028865 0.000014703 0.000797770 19 1 0.000070542 0.000006022 -0.000083957 20 1 -0.000078561 0.000004185 -0.000072418 21 1 -0.000007557 -0.000011784 -0.000290906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995378 RMS 0.000501855 Leave Link 716 at Tue Jul 29 19:08:59 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001046580 RMS 0.000150752 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 Trust test= 1.49D+00 RLast= 5.74D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00358 0.01432 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02207 0.02349 Eigenvalues --- 0.03055 0.03811 0.05386 0.05576 0.05788 Eigenvalues --- 0.06270 0.06350 0.06796 0.06840 0.06994 Eigenvalues --- 0.07191 0.07587 0.08060 0.08098 0.08180 Eigenvalues --- 0.08767 0.09100 0.09360 0.09615 0.10510 Eigenvalues --- 0.10585 0.11624 0.12389 0.13442 0.13507 Eigenvalues --- 0.13939 0.14744 0.16000 0.16000 0.16002 Eigenvalues --- 0.16133 0.18207 0.22001 0.22970 0.24389 Eigenvalues --- 0.24764 0.33177 0.33636 0.33968 0.34055 Eigenvalues --- 0.36538 0.41034 0.44285 0.45704 0.46042 Eigenvalues --- 0.54807 0.911191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22115889D-05. Quartic linear search produced a step of 0.96019. Iteration 1 RMS(Cart)= 0.01133147 RMS(Int)= 0.00010619 Iteration 2 RMS(Cart)= 0.00008853 RMS(Int)= 0.00008392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92706 -0.00003 0.00097 0.00009 0.00108 4.92814 R2 5.10965 -0.00018 0.00029 -0.00231 -0.00202 5.10763 R3 5.13416 -0.00013 0.00273 -0.00139 0.00134 5.13550 R4 4.92230 -0.00003 0.00135 0.00022 0.00158 4.92388 R5 3.92071 0.00103 -0.00027 0.00696 0.00669 3.92740 R6 5.19472 0.00015 -0.01084 0.00125 -0.00952 5.18520 R7 4.86796 -0.00008 0.00012 -0.00126 -0.00107 4.86689 R8 4.94706 -0.00006 -0.00977 -0.00145 -0.01128 4.93578 R9 4.93318 -0.00006 -0.01040 -0.00161 -0.01207 4.92112 R10 4.59952 0.00007 0.00124 0.00085 0.00208 4.60160 R11 4.80985 0.00007 0.00468 0.00163 0.00629 4.81615 R12 4.80849 0.00004 0.00408 0.00121 0.00528 4.81377 R13 4.60252 0.00003 0.00392 0.00085 0.00476 4.60729 R14 4.61890 -0.00002 0.00467 0.00101 0.00568 4.62458 R15 4.81043 0.00001 0.00544 0.00078 0.00620 4.81663 R16 4.81173 0.00001 0.00289 0.00025 0.00313 4.81486 R17 4.61874 0.00000 0.00092 0.00061 0.00153 4.62028 R18 4.83428 -0.00005 0.00162 0.00036 0.00200 4.83628 R19 4.80548 -0.00005 0.00102 -0.00014 0.00088 4.80636 R20 4.54458 0.00001 0.00375 0.00068 0.00450 4.54908 R21 4.54465 -0.00009 0.00342 -0.00011 0.00322 4.54787 R22 4.54840 -0.00005 0.00580 0.00079 0.00648 4.55488 R23 4.54409 0.00003 0.00520 0.00121 0.00649 4.55058 R24 4.80529 -0.00003 0.00074 -0.00011 0.00064 4.80594 R25 4.83442 -0.00008 0.00162 0.00014 0.00177 4.83619 R26 2.57437 -0.00101 0.00147 -0.00087 0.00059 2.57497 R27 2.57465 -0.00105 0.00196 -0.00081 0.00115 2.57580 R28 2.65171 0.00038 -0.00064 0.00041 -0.00023 2.65147 R29 2.05182 0.00029 -0.00046 0.00024 -0.00022 2.05160 R30 2.65175 0.00042 -0.00094 0.00042 -0.00052 2.65123 R31 2.05154 0.00030 -0.00047 0.00025 -0.00022 2.05132 R32 2.66114 -0.00028 0.00018 -0.00013 0.00005 2.66118 R33 2.05111 0.00010 -0.00010 0.00004 -0.00005 2.05106 R34 2.66136 -0.00033 0.00044 -0.00016 0.00028 2.66164 R35 2.05111 0.00010 -0.00009 0.00005 -0.00004 2.05106 R36 2.05237 0.00029 -0.00051 0.00028 -0.00023 2.05214 A1 1.39070 0.00003 0.00152 0.00061 0.00212 1.39282 A2 2.47994 0.00007 0.00681 0.00227 0.00894 2.48889 A3 1.38551 0.00002 0.00092 0.00044 0.00135 1.38686 A4 2.41559 -0.00010 -0.00864 -0.00297 -0.01166 2.40393 A5 2.40990 -0.00011 -0.00910 -0.00315 -0.01230 2.39761 A6 2.47882 0.00007 0.00681 0.00222 0.00889 2.48771 A7 1.43492 0.00006 0.00515 0.00108 0.00627 1.44119 A8 1.41360 -0.00003 0.00220 0.00002 0.00221 1.41581 A9 2.07346 -0.00008 -0.00132 -0.00097 -0.00231 2.07115 A10 2.06950 -0.00008 -0.00184 -0.00102 -0.00289 2.06661 A11 1.75590 -0.00008 -0.00148 -0.00079 -0.00229 1.75361 A12 1.54315 -0.00009 -0.00255 -0.00093 -0.00353 1.53962 A13 1.75995 -0.00007 -0.00138 -0.00070 -0.00211 1.75784 A14 2.12225 -0.00001 -0.00442 -0.00051 -0.00495 2.11730 A15 2.12082 -0.00001 -0.00352 -0.00036 -0.00390 2.11692 A16 1.74899 -0.00003 -0.00119 -0.00038 -0.00159 1.74740 A17 1.53567 -0.00006 -0.00262 -0.00091 -0.00357 1.53209 A18 1.74523 -0.00004 -0.00126 -0.00051 -0.00180 1.74343 A19 2.15426 0.00004 -0.00070 0.00042 -0.00027 2.15399 A20 2.09527 0.00000 0.00084 -0.00011 0.00075 2.09601 A21 1.60238 0.00007 0.00247 0.00088 0.00340 1.60578 A22 1.76415 0.00005 0.00197 0.00063 0.00262 1.76677 A23 1.77378 0.00004 0.00174 0.00045 0.00221 1.77598 A24 2.13897 0.00002 -0.00023 0.00002 -0.00020 2.13878 A25 2.16494 -0.00005 -0.00140 -0.00092 -0.00234 2.16260 A26 1.77708 0.00003 0.00037 0.00020 0.00057 1.77765 A27 1.76301 -0.00002 -0.00140 -0.00033 -0.00174 1.76128 A28 1.56507 -0.00001 -0.00015 -0.00003 -0.00018 1.56489 A29 2.14691 0.00001 -0.00055 -0.00002 -0.00055 2.14636 A30 2.10757 0.00001 -0.00083 0.00017 -0.00067 2.10690 A31 1.79952 0.00002 0.00097 0.00043 0.00141 1.80093 A32 1.76847 -0.00001 -0.00102 -0.00023 -0.00125 1.76723 A33 1.57641 0.00001 0.00046 0.00014 0.00061 1.57702 A34 2.13730 0.00000 -0.00052 -0.00017 -0.00066 2.13664 A35 2.10235 -0.00002 -0.00130 -0.00009 -0.00140 2.10095 A36 1.79478 0.00000 0.00030 0.00022 0.00054 1.79532 A37 1.56436 -0.00002 -0.00098 -0.00034 -0.00132 1.56304 A38 1.76431 -0.00002 -0.00131 -0.00033 -0.00165 1.76266 A39 2.14128 0.00003 -0.00016 0.00013 -0.00001 2.14127 A40 2.17047 -0.00004 -0.00123 -0.00081 -0.00206 2.16841 A41 1.78190 0.00005 0.00086 0.00034 0.00120 1.78311 A42 1.57735 0.00001 0.00067 0.00022 0.00089 1.57824 A43 1.76818 0.00000 -0.00046 -0.00007 -0.00054 1.76764 A44 2.09938 0.00000 0.00112 -0.00010 0.00104 2.10042 A45 2.15463 0.00004 -0.00126 0.00035 -0.00090 2.15373 A46 1.60174 0.00007 0.00271 0.00097 0.00373 1.60547 A47 1.76770 0.00007 0.00207 0.00078 0.00287 1.77056 A48 1.76938 0.00003 0.00174 0.00040 0.00216 1.77154 A49 2.08842 0.00002 0.00391 0.00061 0.00452 2.09294 A50 2.12183 -0.00002 -0.00377 -0.00069 -0.00446 2.11737 A51 2.07293 0.00001 -0.00014 0.00008 -0.00006 2.07288 A52 2.13373 0.00023 -0.00035 0.00023 -0.00012 2.13361 A53 2.02690 0.00015 -0.00148 0.00062 -0.00086 2.02604 A54 2.12256 -0.00038 0.00183 -0.00086 0.00098 2.12354 A55 2.13366 0.00022 -0.00046 0.00019 -0.00027 2.13339 A56 2.02849 0.00012 -0.00149 0.00055 -0.00094 2.02754 A57 2.12103 -0.00034 0.00195 -0.00074 0.00121 2.12225 A58 2.07578 -0.00023 0.00056 -0.00036 0.00019 2.07597 A59 2.09071 0.00015 -0.00031 0.00024 -0.00007 2.09064 A60 2.11670 0.00008 -0.00025 0.00012 -0.00013 2.11657 A61 2.07571 -0.00022 0.00062 -0.00034 0.00029 2.07600 A62 2.09099 0.00014 -0.00015 0.00022 0.00007 2.09107 A63 2.11648 0.00008 -0.00047 0.00011 -0.00036 2.11612 A64 2.07456 0.00000 -0.00023 0.00020 -0.00004 2.07452 A65 2.10441 0.00000 0.00019 -0.00009 0.00009 2.10450 A66 2.10422 0.00000 0.00005 -0.00010 -0.00005 2.10417 D1 -0.65323 0.00000 0.00007 0.00053 0.00059 -0.65264 D2 0.56088 0.00001 -0.00117 0.00011 -0.00107 0.55981 D3 2.56465 0.00013 0.01301 0.00461 0.01788 2.58253 D4 -2.50442 0.00013 0.01177 0.00419 0.01622 -2.48820 D5 0.57653 0.00005 0.00129 0.00107 0.00237 0.57890 D6 -0.62520 0.00004 0.00143 0.00079 0.00222 -0.62297 D7 -2.48660 0.00016 0.01241 0.00454 0.01663 -2.46998 D8 2.59486 0.00015 0.01255 0.00426 0.01647 2.61133 D9 -0.57752 -0.00004 -0.00058 -0.00091 -0.00150 -0.57903 D10 0.61791 -0.00005 -0.00161 -0.00085 -0.00247 0.61544 D11 2.49392 -0.00014 -0.01138 -0.00421 -0.01526 2.47867 D12 -2.59382 -0.00015 -0.01240 -0.00415 -0.01622 -2.61005 D13 0.65953 0.00000 0.00029 -0.00045 -0.00015 0.65938 D14 -0.55918 -0.00001 0.00054 -0.00022 0.00032 -0.55886 D15 -2.56674 -0.00013 -0.01303 -0.00472 -0.01802 -2.58476 D16 2.49774 -0.00015 -0.01279 -0.00450 -0.01755 2.48019 D17 -0.84605 -0.00009 -0.01052 -0.00323 -0.01401 -0.86007 D18 2.29378 -0.00009 -0.01015 -0.00320 -0.01361 2.28017 D19 -2.41574 -0.00009 -0.00866 -0.00276 -0.01109 -2.42683 D20 0.72410 -0.00010 -0.00829 -0.00273 -0.01069 0.71341 D21 2.40800 0.00008 0.00767 0.00242 0.00974 2.41774 D22 -0.73535 0.00008 0.00804 0.00244 0.01014 -0.72520 D23 0.85139 0.00010 0.01012 0.00319 0.01357 0.86496 D24 -2.29196 0.00010 0.01049 0.00321 0.01397 -2.27799 D25 -0.56780 0.00004 0.00048 0.00049 0.00098 -0.56681 D26 0.56977 -0.00005 -0.00083 -0.00062 -0.00146 0.56831 D27 0.58256 -0.00002 -0.00133 -0.00017 -0.00149 0.58107 D28 -0.59350 0.00001 0.00140 0.00010 0.00150 -0.59200 D29 0.51925 -0.00003 0.00266 -0.00050 0.00217 0.52142 D30 -0.65408 -0.00006 0.00177 -0.00077 0.00099 -0.65309 D31 0.65936 0.00007 -0.00132 0.00098 -0.00033 0.65903 D32 -0.51591 0.00003 -0.00260 0.00055 -0.00206 -0.51797 D33 -1.04672 0.00000 0.00037 0.00010 0.00046 -1.04626 D34 0.02036 0.00003 0.00140 0.00033 0.00173 0.02209 D35 0.01598 -0.00003 -0.00065 -0.00025 -0.00090 0.01508 D36 1.08306 -0.00001 0.00038 -0.00002 0.00037 1.08343 D37 1.59891 -0.00007 -0.00170 -0.00146 -0.00319 1.59572 D38 0.41338 -0.00005 -0.00130 -0.00078 -0.00210 0.41129 D39 0.52175 0.00000 0.00045 -0.00044 0.00002 0.52176 D40 -0.66378 0.00003 0.00085 0.00025 0.00111 -0.66267 D41 -1.60532 0.00008 0.00076 0.00137 0.00216 -1.60316 D42 -0.40870 0.00007 0.00110 0.00094 0.00206 -0.40664 D43 -0.52584 -0.00001 -0.00092 0.00036 -0.00057 -0.52641 D44 0.67078 -0.00002 -0.00058 -0.00007 -0.00067 0.67012 D45 -0.01598 0.00003 0.00064 0.00025 0.00089 -0.01509 D46 -1.08304 0.00002 -0.00029 0.00010 -0.00021 -1.08325 D47 1.04631 -0.00001 -0.00016 -0.00011 -0.00026 1.04604 D48 -0.02076 -0.00003 -0.00109 -0.00026 -0.00136 -0.02212 D49 1.03621 0.00001 -0.00011 -0.00004 -0.00014 1.03607 D50 -0.02840 -0.00001 -0.00132 -0.00046 -0.00178 -0.03018 D51 -0.01592 0.00003 0.00064 0.00025 0.00089 -0.01504 D52 -1.08054 0.00000 -0.00057 -0.00017 -0.00075 -1.08129 D53 -1.56643 -0.00002 0.00152 -0.00055 0.00099 -1.56545 D54 -0.45298 0.00001 0.00192 0.00006 0.00198 -0.45099 D55 -0.45146 -0.00005 -0.00196 -0.00115 -0.00311 -0.45457 D56 0.66200 -0.00002 -0.00156 -0.00055 -0.00212 0.65988 D57 1.57279 0.00002 -0.00295 0.00036 -0.00260 1.57019 D58 0.46709 0.00001 -0.00247 0.00006 -0.00242 0.46467 D59 0.45141 0.00004 0.00095 0.00090 0.00186 0.45328 D60 -0.65429 0.00003 0.00143 0.00061 0.00205 -0.65224 D61 0.01591 -0.00003 -0.00065 -0.00025 -0.00090 0.01502 D62 1.08001 0.00000 0.00014 0.00011 0.00026 1.08027 D63 -1.03696 -0.00001 0.00081 0.00015 0.00095 -1.03601 D64 0.02713 0.00002 0.00160 0.00051 0.00211 0.02924 D65 -1.51546 0.00001 -0.00022 0.00044 0.00020 -1.51526 D66 -0.39672 0.00001 -0.00122 0.00039 -0.00083 -0.39756 D67 -0.41818 0.00002 0.00197 0.00041 0.00239 -0.41579 D68 0.70055 0.00002 0.00097 0.00037 0.00136 0.70191 D69 1.64441 0.00003 -0.00268 0.00009 -0.00256 1.64185 D70 0.48798 0.00003 -0.00213 0.00033 -0.00179 0.48619 D71 0.45156 -0.00004 -0.00209 -0.00074 -0.00284 0.44872 D72 -0.70487 -0.00004 -0.00154 -0.00050 -0.00207 -0.70694 D73 -0.00175 0.00000 0.00072 0.00022 0.00093 -0.00082 D74 1.06404 0.00001 -0.00002 0.00006 0.00005 1.06409 D75 -1.06712 -0.00001 0.00083 0.00015 0.00097 -1.06615 D76 -0.00133 0.00000 0.00009 0.00000 0.00009 -0.00124 D77 -1.06148 0.00000 0.00020 0.00014 0.00034 -1.06114 D78 0.00353 0.00001 -0.00026 0.00001 -0.00026 0.00327 D79 0.00133 0.00000 -0.00009 0.00000 -0.00009 0.00124 D80 1.06634 0.00000 -0.00055 -0.00013 -0.00069 1.06565 D81 1.07757 -0.00001 -0.00007 0.00009 0.00001 1.07758 D82 0.00348 0.00002 0.00033 0.00022 0.00055 0.00403 D83 0.00133 0.00000 -0.00009 0.00000 -0.00009 0.00124 D84 -1.07275 0.00002 0.00031 0.00014 0.00045 -1.07230 D85 -0.00696 -0.00002 -0.00020 -0.00033 -0.00053 -0.00748 D86 1.06137 0.00000 0.00007 -0.00005 0.00003 1.06140 D87 -1.06966 -0.00002 -0.00018 -0.00028 -0.00047 -1.07012 D88 -0.00133 0.00000 0.00009 0.00000 0.00009 -0.00124 D89 -1.64118 -0.00003 0.00306 -0.00013 0.00291 -1.63828 D90 -0.44453 0.00005 0.00224 0.00082 0.00307 -0.44146 D91 -0.49806 -0.00007 0.00128 -0.00082 0.00045 -0.49761 D92 0.69859 0.00002 0.00047 0.00012 0.00061 0.69920 D93 1.51424 -0.00001 0.00109 -0.00037 0.00074 1.51498 D94 0.41752 -0.00001 -0.00178 -0.00040 -0.00218 0.41533 D95 0.39044 -0.00002 0.00169 -0.00042 0.00128 0.39172 D96 -0.70628 -0.00002 -0.00118 -0.00044 -0.00165 -0.70792 D97 3.13991 0.00000 0.00036 0.00002 0.00038 3.14030 D98 -0.00166 0.00000 0.00036 0.00003 0.00039 -0.00127 D99 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D100 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14154 D101 -3.13984 0.00000 -0.00041 -0.00002 -0.00042 -3.14026 D102 0.00161 0.00000 -0.00045 -0.00001 -0.00046 0.00115 D103 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 D104 3.14146 0.00000 -0.00007 0.00001 -0.00006 3.14141 D105 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 D106 -3.14155 0.00000 0.00008 -0.00003 0.00005 -3.14150 D107 3.14155 0.00000 0.00004 -0.00002 0.00002 3.14157 D108 0.00003 0.00000 0.00008 -0.00004 0.00004 0.00007 D109 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D110 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14149 D111 -3.14150 0.00000 0.00006 -0.00001 0.00005 -3.14145 D112 0.00006 0.00000 0.00003 0.00000 0.00004 0.00009 D113 -0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00005 D114 3.14140 0.00001 -0.00017 0.00008 -0.00008 3.14132 D115 3.14151 0.00000 -0.00009 0.00004 -0.00006 3.14145 D116 -0.00026 0.00001 -0.00021 0.00011 -0.00010 -0.00036 D117 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00007 D118 -3.14136 0.00000 0.00014 -0.00008 0.00006 -3.14130 D119 -3.14150 0.00000 0.00005 -0.00002 0.00003 -3.14147 D120 0.00027 -0.00001 0.00017 -0.00009 0.00008 0.00035 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.053540 0.001800 NO RMS Displacement 0.011331 0.001200 NO Predicted change in Energy=-2.036353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 19:09:14 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.178304 -0.003776 0.047329 2 29 0 0.052732 0.004545 6.262371 3 29 0 1.896285 0.001540 4.230075 4 29 0 -1.615174 -0.001894 4.299981 5 29 0 0.151008 -1.695760 4.282137 6 29 0 1.321757 -1.204984 2.059924 7 29 0 -1.084886 -1.201933 2.114726 8 29 0 -1.096740 1.208374 2.118620 9 29 0 1.310621 1.201619 2.060802 10 29 0 0.144061 1.695930 4.284383 11 7 0 0.069241 -0.000364 -2.028096 12 6 0 1.212997 0.003685 -2.768721 13 6 0 -1.130797 -0.003673 -2.674483 14 6 0 1.196399 0.004593 -4.171722 15 1 0 2.143664 0.006165 -2.209694 16 6 0 -1.226856 -0.003043 -4.074163 17 1 0 -2.014281 -0.007021 -2.043788 18 6 0 -0.043903 0.001208 -4.838632 19 1 0 2.131942 0.007781 -4.721979 20 1 0 -2.203348 -0.005863 -4.547973 21 1 0 -0.087715 0.002067 -5.923692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.216316 0.000000 3 Cu 4.521819 2.743889 0.000000 4 Cu 4.615368 2.575446 3.512157 0.000000 5 Cu 4.560389 2.611901 2.435063 2.447223 0.000000 6 Cu 2.607858 4.553455 2.548596 3.884694 2.559247 7 Cu 2.702844 4.466847 3.848433 2.548851 2.543417 8 Cu 2.717589 4.465553 3.856539 2.547913 3.830362 9 Cu 2.605607 4.546257 2.547339 3.875905 3.830644 10 Cu 4.565391 2.604144 2.438073 2.444945 3.391698 11 N 2.078292 8.290485 6.519418 6.548421 6.534531 12 C 3.000130 9.105319 7.032072 7.613483 7.330111 13 C 3.020266 9.014886 7.538977 6.991264 7.273289 14 C 4.340159 10.496584 8.430898 8.926071 8.686298 15 H 2.992807 8.726276 6.444521 7.516968 7.000793 16 C 4.354443 10.415437 8.872114 8.383143 8.636639 17 H 3.029887 8.559496 7.392832 6.356314 6.896205 18 C 4.891015 11.101425 9.273931 9.272711 9.279338 19 H 5.153944 11.179404 8.955158 9.769173 9.375514 20 H 5.175817 11.043258 9.688198 8.867483 9.293524 21 H 5.976947 12.186873 10.345784 10.337149 10.348843 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.407269 0.000000 8 Cu 3.417144 2.410340 0.000000 9 Cu 2.406628 3.393881 2.408064 0.000000 10 Cu 3.840636 3.823001 2.543192 2.559203 0.000000 11 N 4.442051 4.465283 4.473904 4.439017 6.536849 12 C 4.978807 5.530085 5.538254 4.976833 7.331616 13 C 5.465599 4.937049 4.944093 5.462249 7.275969 14 C 6.349188 6.795542 6.802645 6.347462 8.687562 15 H 4.513541 5.530249 5.538938 4.512229 7.001911 16 C 6.750341 6.305540 6.311499 6.747428 8.638935 17 H 5.422612 4.425476 4.432235 5.418805 6.899582 18 C 7.135125 7.133049 7.139263 7.132876 9.280992 19 H 6.936959 7.651923 7.658956 6.935844 9.376357 20 H 7.584758 6.860984 6.866034 7.581682 9.296071 21 H 8.196445 8.189025 8.194638 8.194292 10.350251 11 12 13 14 15 11 N 0.000000 12 C 1.362615 0.000000 13 C 1.363054 2.345699 0.000000 14 C 2.421909 1.403099 2.767243 0.000000 15 H 2.082367 1.085660 3.307298 2.178730 0.000000 16 C 2.422037 2.767147 1.402973 2.425230 3.851848 17 H 2.083592 3.307713 1.085510 3.851844 4.161275 18 C 2.812813 2.421640 2.421757 1.408237 3.420057 19 H 3.392905 2.158633 3.851991 1.085372 2.512313 20 H 3.393298 3.851914 2.158782 3.420520 4.936012 21 H 3.898758 3.412580 3.412538 2.172178 4.332765 16 17 18 19 20 16 C 0.000000 17 H 2.177722 0.000000 18 C 1.408478 3.419592 0.000000 19 H 3.420716 4.935999 2.178979 0.000000 20 H 1.085377 2.511312 2.178931 4.338802 0.000000 21 H 2.172194 4.331904 1.085944 2.524088 2.523603 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3224067 0.0888654 0.0871243 Leave Link 202 at Tue Jul 29 19:09:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3679.9410305979 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 19:09:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 19:09:54 2008, MaxMem= 1009254400 cpu: 25.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 19:10:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.60894515172 Leave Link 401 at Tue Jul 29 19:10:31 2008, MaxMem= 1009254400 cpu: 53.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06760960263 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06760960263 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 GapD= 0.049 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.13D-04 MaxDP=2.94D-03 OVMax= 5.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-05 CP: 1.00D+00 E= -2210.06768956187 Delta-E= -0.000079959238 Rises=F Damp=T DIIS: error= 8.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06768956187 IErMin= 2 ErrMin= 8.39D-04 ErrMax= 8.39D-04 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03 Coeff-Com: -0.302D+01 0.402D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.299D+01 0.399D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.53D-03 DE=-8.00D-05 OVMax= 2.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-05 CP: 1.00D+00 3.00D+00 E= -2210.06792631439 Delta-E= -0.000236752522 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06792631439 IErMin= 3 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.224D+01 0.295D+01 0.293D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D+01 0.294D+01 0.295D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=9.15D-04 DE=-2.37D-04 OVMax= 1.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 1.00D+00 3.00D+00 8.04D-01 E= -2210.06794973023 Delta-E= -0.000023415838 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06794973023 IErMin= 4 ErrMin= 5.03D-05 ErrMax= 5.03D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+01 0.163D+01 0.195D+00 0.415D+00 Coeff: -0.124D+01 0.163D+01 0.195D+00 0.415D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.89D-06 MaxDP=3.52D-04 DE=-2.34D-05 OVMax= 5.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.20D-06 CP: 1.00D+00 3.00D+00 8.36D-01 8.44D-01 E= -2210.06795062038 Delta-E= -0.000000890150 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06795062038 IErMin= 5 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D+00 0.525D+00 0.746D-01 0.333D+00 0.468D+00 Coeff: -0.401D+00 0.525D+00 0.746D-01 0.333D+00 0.468D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.16D-04 DE=-8.90D-07 OVMax= 3.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 3.00D+00 8.36D-01 8.90D-01 7.02D-01 E= -2210.06795087064 Delta-E= -0.000000250264 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06795087064 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-01-0.580D-01 0.211D-02 0.149D+00 0.374D+00 0.489D+00 Coeff: 0.434D-01-0.580D-01 0.211D-02 0.149D+00 0.374D+00 0.489D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=4.60D-05 DE=-2.50D-07 OVMax= 2.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 3.00D+00 8.37D-01 9.02D-01 7.81D-01 CP: 8.22D-01 E= -2210.06795093890 Delta-E= -0.000000068263 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06795093890 IErMin= 7 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-01-0.872D-01-0.577D-02 0.573D-01 0.202D+00 0.339D+00 Coeff-Com: 0.429D+00 Coeff: 0.660D-01-0.872D-01-0.577D-02 0.573D-01 0.202D+00 0.339D+00 Coeff: 0.429D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.98D-05 DE=-6.83D-08 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 3.00D+00 8.40D-01 9.00D-01 7.77D-01 CP: 8.53D-01 1.07D+00 E= -2210.06795095058 Delta-E= -0.000000011675 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06795095058 IErMin= 8 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01-0.443D-01-0.447D-02-0.102D-01 0.180D-01 0.869D-01 Coeff-Com: 0.314D+00 0.606D+00 Coeff: 0.337D-01-0.443D-01-0.447D-02-0.102D-01 0.180D-01 0.869D-01 Coeff: 0.314D+00 0.606D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=1.43D-05 DE=-1.17D-08 OVMax= 1.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.99D-07 CP: 1.00D+00 3.00D+00 8.41D-01 8.98D-01 7.95D-01 CP: 9.07D-01 1.31D+00 1.10D+00 E= -2210.06795095493 Delta-E= -0.000000004356 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06795095493 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.131D-01-0.246D-02-0.220D-01-0.410D-01-0.115D-01 Coeff-Com: 0.138D+00 0.450D+00 0.491D+00 Coeff: 0.101D-01-0.131D-01-0.246D-02-0.220D-01-0.410D-01-0.115D-01 Coeff: 0.138D+00 0.450D+00 0.491D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=7.77D-06 DE=-4.36D-09 OVMax= 6.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 3.00D+00 8.41D-01 9.00D-01 8.01D-01 CP: 9.61D-01 1.41D+00 1.28D+00 9.31D-01 E= -2210.06795095653 Delta-E= -0.000000001591 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06795095653 IErMin=10 ErrMin= 7.47D-07 ErrMax= 7.47D-07 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.817D-02-0.474D-03-0.176D-01-0.515D-01-0.517D-01 Coeff-Com: 0.693D-03 0.153D+00 0.413D+00 0.552D+00 Coeff: -0.611D-02 0.817D-02-0.474D-03-0.176D-01-0.515D-01-0.517D-01 Coeff: 0.693D-03 0.153D+00 0.413D+00 0.552D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=6.62D-06 DE=-1.59D-09 OVMax= 4.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 3.00D+00 8.41D-01 9.01D-01 8.05D-01 CP: 9.97D-01 1.50D+00 1.37D+00 1.11D+00 9.69D-01 E= -2210.06795095701 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06795095701 IErMin=11 ErrMin= 2.85D-07 ErrMax= 2.85D-07 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.832D-02 0.253D-03-0.654D-02-0.239D-01-0.302D-01 Coeff-Com: -0.263D-01 0.848D-03 0.176D+00 0.372D+00 0.535D+00 Coeff: -0.629D-02 0.832D-02 0.253D-03-0.654D-02-0.239D-01-0.302D-01 Coeff: -0.263D-01 0.848D-03 0.176D+00 0.372D+00 0.535D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=1.78D-06 DE=-4.83D-10 OVMax= 1.67D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 3.00D+00 8.41D-01 9.01D-01 8.07D-01 CP: 1.00D+00 1.54D+00 1.39D+00 1.13D+00 1.08D+00 CP: 8.91D-01 E= -2210.06795095707 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06795095707 IErMin=12 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.354D-02 0.239D-03-0.118D-02-0.561D-02-0.834D-02 Coeff-Com: -0.136D-01-0.201D-01 0.404D-01 0.133D+00 0.387D+00 0.487D+00 Coeff: -0.268D-02 0.354D-02 0.239D-03-0.118D-02-0.561D-02-0.834D-02 Coeff: -0.136D-01-0.201D-01 0.404D-01 0.133D+00 0.387D+00 0.487D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=6.29D-07 DE=-5.82D-11 OVMax= 3.17D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 3.00D+00 8.41D-01 9.01D-01 8.08D-01 CP: 1.00D+00 1.54D+00 1.40D+00 1.15D+00 1.06D+00 CP: 9.69D-01 8.38D-01 E= -2210.06795095716 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06795095716 IErMin=13 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03 0.719D-03 0.113D-03 0.453D-03 0.963D-03 0.753D-03 Coeff-Com: -0.464D-02-0.149D-01-0.124D-01 0.125D-01 0.158D+00 0.328D+00 Coeff-Com: 0.531D+00 Coeff: -0.549D-03 0.719D-03 0.113D-03 0.453D-03 0.963D-03 0.753D-03 Coeff: -0.464D-02-0.149D-01-0.124D-01 0.125D-01 0.158D+00 0.328D+00 Coeff: 0.531D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.72D-07 DE=-9.19D-11 OVMax= 2.14D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 3.00D+00 8.41D-01 9.01D-01 8.08D-01 CP: 1.00D+00 1.54D+00 1.40D+00 1.16D+00 1.09D+00 CP: 9.83D-01 8.64D-01 7.48D-01 E= -2210.06795095705 Delta-E= 0.000000000108 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06795095716 IErMin=14 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-04-0.622D-04 0.492D-04 0.554D-03 0.163D-02 0.171D-02 Coeff-Com: -0.171D-02-0.842D-02-0.174D-01-0.156D-01 0.489D-01 0.163D+00 Coeff-Com: 0.401D+00 0.426D+00 Coeff: 0.440D-04-0.622D-04 0.492D-04 0.554D-03 0.163D-02 0.171D-02 Coeff: -0.171D-02-0.842D-02-0.174D-01-0.156D-01 0.489D-01 0.163D+00 Coeff: 0.401D+00 0.426D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=1.87D-07 DE= 1.08D-10 OVMax= 9.62D-07 SCF Done: E(RB+HF-LYP) = -2210.06795096 A.U. after 14 cycles Convg = 0.8403D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521186435521D+03 PE=-1.274345953480D+04 EE= 5.332264117728D+03 Leave Link 502 at Tue Jul 29 19:19:40 2008, MaxMem= 1009254400 cpu: 2127.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26254. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 19:20:02 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 19:20:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 19:22:49 2008, MaxMem= 1009254400 cpu: 576.9 (Enter /share/apps//g03/l716.exe) Dipole =-6.32426899D-02-3.03054500D-05-3.99264034D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000753033 -0.000061258 0.001007768 2 29 -0.000386454 0.000009150 0.000308612 3 29 0.000248969 0.000108933 -0.000129067 4 29 0.000026180 -0.000143465 -0.000150098 5 29 -0.000084745 0.000329136 -0.000299667 6 29 -0.000284763 0.000268437 0.000040465 7 29 0.000304695 0.000351626 0.000070797 8 29 0.000238955 -0.000240973 0.000055456 9 29 -0.000382918 -0.000330490 0.000065454 10 29 0.000184533 -0.000321479 -0.000309881 11 7 -0.000858030 0.000038507 -0.002088330 12 6 -0.002073623 -0.000009421 0.001424194 13 6 0.002329936 -0.000007545 0.001238381 14 6 0.000140645 -0.000007590 -0.000701127 15 1 0.000492304 -0.000000112 -0.000118467 16 6 -0.000081205 -0.000002819 -0.000847055 17 1 -0.000490404 0.000003111 -0.000044648 18 6 -0.000051576 0.000017540 0.001025469 19 1 0.000092351 0.000008389 -0.000101040 20 1 -0.000107531 0.000005185 -0.000076096 21 1 -0.000010352 -0.000014861 -0.000371120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329936 RMS 0.000623755 Leave Link 716 at Tue Jul 29 19:23:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001483022 RMS 0.000186968 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 Trust test= 1.45D+00 RLast= 7.12D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00277 0.01268 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02207 0.02349 Eigenvalues --- 0.03055 0.03811 0.04666 0.05580 0.05809 Eigenvalues --- 0.06298 0.06352 0.06796 0.06861 0.06994 Eigenvalues --- 0.07392 0.07630 0.08063 0.08107 0.08194 Eigenvalues --- 0.09017 0.09164 0.09462 0.09490 0.10205 Eigenvalues --- 0.10510 0.11706 0.12411 0.13464 0.13535 Eigenvalues --- 0.13946 0.14748 0.16000 0.16001 0.16002 Eigenvalues --- 0.16129 0.18169 0.22001 0.22828 0.24377 Eigenvalues --- 0.25054 0.33177 0.33635 0.33968 0.34032 Eigenvalues --- 0.36447 0.41036 0.44342 0.45687 0.46055 Eigenvalues --- 0.54812 0.907911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.20612101D-05. Quartic linear search produced a step of 0.83361. Iteration 1 RMS(Cart)= 0.01184546 RMS(Int)= 0.00012868 Iteration 2 RMS(Cart)= 0.00009734 RMS(Int)= 0.00010591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92814 -0.00010 0.00090 -0.00069 0.00024 4.92837 R2 5.10763 -0.00019 -0.00168 -0.00160 -0.00328 5.10435 R3 5.13550 -0.00017 0.00112 -0.00095 0.00018 5.13568 R4 4.92388 -0.00010 0.00132 -0.00069 0.00065 4.92453 R5 3.92740 0.00069 0.00558 0.00541 0.01099 3.93839 R6 5.18520 0.00027 -0.00794 0.00232 -0.00553 5.17966 R7 4.86689 -0.00002 -0.00089 0.00026 -0.00055 4.86634 R8 4.93578 0.00003 -0.00940 -0.00056 -0.01005 4.92573 R9 4.92112 0.00003 -0.01006 -0.00068 -0.01082 4.91030 R10 4.60160 -0.00001 0.00173 0.00041 0.00214 4.60374 R11 4.81615 0.00000 0.00525 0.00068 0.00591 4.82206 R12 4.81377 -0.00004 0.00440 0.00029 0.00468 4.81845 R13 4.60729 -0.00011 0.00397 -0.00017 0.00379 4.61108 R14 4.62458 -0.00016 0.00473 -0.00009 0.00465 4.62923 R15 4.81663 -0.00010 0.00517 -0.00031 0.00484 4.82147 R16 4.81486 -0.00005 0.00261 -0.00029 0.00229 4.81715 R17 4.62028 -0.00006 0.00128 0.00044 0.00173 4.62200 R18 4.83628 -0.00010 0.00167 -0.00014 0.00155 4.83783 R19 4.80636 -0.00014 0.00073 -0.00115 -0.00041 4.80595 R20 4.54908 -0.00014 0.00375 -0.00046 0.00339 4.55247 R21 4.54787 -0.00023 0.00268 -0.00135 0.00121 4.54907 R22 4.55488 -0.00022 0.00540 -0.00066 0.00462 4.55950 R23 4.55058 -0.00014 0.00541 -0.00032 0.00518 4.55577 R24 4.80594 -0.00010 0.00054 -0.00080 -0.00026 4.80568 R25 4.83619 -0.00015 0.00148 -0.00058 0.00092 4.83711 R26 2.57497 -0.00136 0.00050 -0.00112 -0.00062 2.57435 R27 2.57580 -0.00148 0.00096 -0.00119 -0.00024 2.57556 R28 2.65147 0.00050 -0.00019 0.00048 0.00028 2.65176 R29 2.05160 0.00036 -0.00018 0.00034 0.00016 2.05176 R30 2.65123 0.00059 -0.00043 0.00056 0.00012 2.65136 R31 2.05132 0.00037 -0.00019 0.00035 0.00017 2.05148 R32 2.66118 -0.00035 0.00004 -0.00015 -0.00012 2.66107 R33 2.05106 0.00013 -0.00004 0.00008 0.00004 2.05109 R34 2.66164 -0.00045 0.00023 -0.00025 -0.00001 2.66162 R35 2.05106 0.00013 -0.00003 0.00008 0.00005 2.05111 R36 2.05214 0.00037 -0.00019 0.00036 0.00016 2.05230 A1 1.39282 -0.00002 0.00177 0.00016 0.00192 1.39474 A2 2.48889 0.00009 0.00746 0.00261 0.00988 2.49876 A3 1.38686 -0.00003 0.00113 -0.00001 0.00110 1.38797 A4 2.40393 -0.00007 -0.00972 -0.00292 -0.01268 2.39126 A5 2.39761 -0.00008 -0.01025 -0.00312 -0.01341 2.38420 A6 2.48771 0.00008 0.00741 0.00251 0.00972 2.49743 A7 1.44119 -0.00002 0.00523 0.00046 0.00573 1.44692 A8 1.41581 -0.00010 0.00184 -0.00064 0.00118 1.41699 A9 2.07115 -0.00005 -0.00193 -0.00071 -0.00266 2.06850 A10 2.06661 -0.00005 -0.00241 -0.00073 -0.00316 2.06345 A11 1.75361 -0.00008 -0.00191 -0.00085 -0.00278 1.75083 A12 1.53962 -0.00008 -0.00294 -0.00101 -0.00401 1.53561 A13 1.75784 -0.00007 -0.00175 -0.00068 -0.00246 1.75538 A14 2.11730 0.00004 -0.00413 -0.00035 -0.00450 2.11281 A15 2.11692 0.00002 -0.00325 -0.00035 -0.00362 2.11330 A16 1.74740 -0.00004 -0.00133 -0.00053 -0.00189 1.74551 A17 1.53209 -0.00006 -0.00298 -0.00103 -0.00407 1.52802 A18 1.74343 -0.00006 -0.00150 -0.00069 -0.00223 1.74120 A19 2.15399 0.00007 -0.00022 0.00061 0.00040 2.15439 A20 2.09601 0.00003 0.00062 0.00025 0.00088 2.09689 A21 1.60578 0.00007 0.00283 0.00102 0.00391 1.60969 A22 1.76677 0.00003 0.00218 0.00047 0.00267 1.76944 A23 1.77598 0.00003 0.00184 0.00046 0.00232 1.77831 A24 2.13878 0.00004 -0.00016 0.00022 0.00008 2.13886 A25 2.16260 -0.00002 -0.00195 -0.00049 -0.00247 2.16013 A26 1.77765 0.00003 0.00047 0.00021 0.00069 1.77834 A27 1.76128 -0.00001 -0.00145 -0.00030 -0.00176 1.75952 A28 1.56489 -0.00001 -0.00015 -0.00008 -0.00023 1.56467 A29 2.14636 0.00005 -0.00046 0.00033 -0.00010 2.14626 A30 2.10690 0.00003 -0.00056 0.00022 -0.00035 2.10655 A31 1.80093 0.00003 0.00117 0.00061 0.00180 1.80273 A32 1.76723 0.00000 -0.00104 -0.00016 -0.00121 1.76601 A33 1.57702 0.00001 0.00051 0.00011 0.00061 1.57763 A34 2.13664 0.00002 -0.00055 0.00008 -0.00045 2.13619 A35 2.10095 0.00001 -0.00117 -0.00006 -0.00125 2.09971 A36 1.79532 0.00001 0.00045 0.00043 0.00089 1.79621 A37 1.56304 -0.00001 -0.00110 -0.00026 -0.00136 1.56168 A38 1.76266 -0.00001 -0.00138 -0.00029 -0.00168 1.76097 A39 2.14127 0.00005 -0.00001 0.00037 0.00039 2.14165 A40 2.16841 0.00000 -0.00172 -0.00024 -0.00198 2.16643 A41 1.78311 0.00004 0.00100 0.00038 0.00139 1.78449 A42 1.57824 0.00001 0.00074 0.00023 0.00097 1.57921 A43 1.76764 0.00000 -0.00045 -0.00006 -0.00052 1.76712 A44 2.10042 0.00002 0.00086 0.00018 0.00106 2.10147 A45 2.15373 0.00008 -0.00075 0.00065 -0.00008 2.15365 A46 1.60547 0.00007 0.00311 0.00103 0.00420 1.60967 A47 1.77056 0.00005 0.00239 0.00063 0.00304 1.77360 A48 1.77154 0.00002 0.00180 0.00030 0.00213 1.77367 A49 2.09294 -0.00019 0.00377 -0.00010 0.00366 2.09660 A50 2.11737 0.00015 -0.00372 -0.00006 -0.00377 2.11360 A51 2.07288 0.00004 -0.00005 0.00016 0.00011 2.07299 A52 2.13361 0.00029 -0.00010 0.00025 0.00015 2.13376 A53 2.02604 0.00022 -0.00072 0.00093 0.00021 2.02625 A54 2.12354 -0.00051 0.00081 -0.00118 -0.00037 2.12317 A55 2.13339 0.00028 -0.00022 0.00024 0.00001 2.13341 A56 2.02754 0.00019 -0.00079 0.00083 0.00004 2.02759 A57 2.12225 -0.00047 0.00101 -0.00107 -0.00006 2.12219 A58 2.07597 -0.00030 0.00016 -0.00045 -0.00029 2.07568 A59 2.09064 0.00019 -0.00006 0.00026 0.00021 2.09085 A60 2.11657 0.00011 -0.00010 0.00019 0.00008 2.11665 A61 2.07600 -0.00029 0.00024 -0.00043 -0.00019 2.07581 A62 2.09107 0.00017 0.00006 0.00020 0.00026 2.09133 A63 2.11612 0.00012 -0.00030 0.00023 -0.00007 2.11605 A64 2.07452 -0.00003 -0.00003 0.00023 0.00020 2.07472 A65 2.10450 0.00001 0.00008 -0.00013 -0.00005 2.10445 A66 2.10417 0.00002 -0.00005 -0.00011 -0.00015 2.10402 D1 -0.65264 -0.00001 0.00049 0.00005 0.00054 -0.65210 D2 0.55981 0.00001 -0.00089 -0.00001 -0.00090 0.55891 D3 2.58253 0.00011 0.01491 0.00467 0.01989 2.60242 D4 -2.48820 0.00013 0.01352 0.00461 0.01844 -2.46976 D5 0.57890 0.00004 0.00198 0.00086 0.00286 0.58176 D6 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-2.27799 0.00009 0.01165 0.00373 0.01571 -2.26228 D25 -0.56681 0.00004 0.00082 0.00046 0.00130 -0.56552 D26 0.56831 -0.00005 -0.00122 -0.00054 -0.00177 0.56654 D27 0.58107 -0.00002 -0.00125 -0.00028 -0.00153 0.57953 D28 -0.59200 0.00000 0.00125 0.00011 0.00137 -0.59064 D29 0.52142 -0.00004 0.00181 -0.00029 0.00154 0.52296 D30 -0.65309 -0.00007 0.00083 -0.00067 0.00014 -0.65294 D31 0.65903 0.00008 -0.00027 0.00084 0.00059 0.65962 D32 -0.51797 0.00005 -0.00172 0.00043 -0.00131 -0.51928 D33 -1.04626 0.00000 0.00038 0.00014 0.00052 -1.04575 D34 0.02209 0.00002 0.00144 0.00041 0.00186 0.02395 D35 0.01508 -0.00003 -0.00075 -0.00014 -0.00089 0.01419 D36 1.08343 0.00000 0.00031 0.00013 0.00046 1.08389 D37 1.59572 -0.00003 -0.00266 -0.00070 -0.00339 1.59233 D38 0.41129 -0.00003 -0.00175 -0.00053 -0.00229 0.40899 D39 0.52176 0.00002 0.00001 0.00013 0.00015 0.52191 D40 -0.66267 0.00003 0.00092 0.00030 0.00124 -0.66143 D41 -1.60316 0.00004 0.00180 0.00068 0.00250 -1.60066 D42 -0.40664 0.00006 0.00172 0.00078 0.00251 -0.40413 D43 -0.52641 -0.00003 -0.00047 -0.00027 -0.00075 -0.52715 D44 0.67012 -0.00002 -0.00056 -0.00016 -0.00074 0.66938 D45 -0.01509 0.00003 0.00074 0.00014 0.00088 -0.01421 D46 -1.08325 0.00001 -0.00017 -0.00002 -0.00020 -1.08346 D47 1.04604 0.00000 -0.00022 -0.00018 -0.00039 1.04565 D48 -0.02212 -0.00002 -0.00113 -0.00034 -0.00148 -0.02359 D49 1.03607 0.00001 -0.00012 -0.00024 -0.00036 1.03571 D50 -0.03018 -0.00002 -0.00149 -0.00057 -0.00206 -0.03225 D51 -0.01504 0.00003 0.00074 0.00014 0.00088 -0.01416 D52 -1.08129 0.00000 -0.00063 -0.00019 -0.00083 -1.08212 D53 -1.56545 -0.00003 0.00082 -0.00039 0.00045 -1.56500 D54 -0.45099 0.00000 0.00165 0.00010 0.00176 -0.44923 D55 -0.45457 -0.00005 -0.00259 -0.00106 -0.00367 -0.45824 D56 0.65988 -0.00001 -0.00176 -0.00058 -0.00236 0.65752 D57 1.57019 0.00006 -0.00217 0.00048 -0.00170 1.56849 D58 0.46467 0.00004 -0.00202 0.00023 -0.00180 0.46287 D59 0.45328 0.00005 0.00155 0.00095 0.00252 0.45580 D60 -0.65224 0.00003 0.00171 0.00070 0.00242 -0.64982 D61 0.01502 -0.00003 -0.00075 -0.00014 -0.00088 0.01414 D62 1.08027 0.00001 0.00022 0.00024 0.00046 1.08073 D63 -1.03601 -0.00002 0.00079 0.00023 0.00102 -1.03499 D64 0.02924 0.00002 0.00176 0.00060 0.00237 0.03161 D65 -1.51526 -0.00002 0.00016 0.00003 0.00016 -1.51510 D66 -0.39756 0.00000 -0.00070 -0.00001 -0.00072 -0.39828 D67 -0.41579 0.00001 0.00199 0.00044 0.00244 -0.41335 D68 0.70191 0.00002 0.00113 0.00040 0.00156 0.70347 D69 1.64185 0.00007 -0.00213 0.00039 -0.00171 1.64014 D70 0.48619 0.00006 -0.00149 0.00040 -0.00107 0.48512 D71 0.44872 -0.00002 -0.00237 -0.00057 -0.00295 0.44577 D72 -0.70694 -0.00003 -0.00172 -0.00056 -0.00231 -0.70925 D73 -0.00082 -0.00001 0.00078 0.00010 0.00088 0.00006 D74 1.06409 0.00002 0.00004 0.00011 0.00016 1.06425 D75 -1.06615 -0.00002 0.00081 0.00001 0.00080 -1.06535 D76 -0.00124 0.00000 0.00007 0.00001 0.00008 -0.00116 D77 -1.06114 0.00000 0.00029 0.00019 0.00049 -1.06064 D78 0.00327 0.00002 -0.00021 0.00017 -0.00005 0.00322 D79 0.00124 0.00000 -0.00007 -0.00001 -0.00008 0.00116 D80 1.06565 0.00001 -0.00058 -0.00004 -0.00062 1.06503 D81 1.07758 0.00001 0.00001 0.00022 0.00021 1.07779 D82 0.00403 0.00002 0.00046 0.00024 0.00069 0.00472 D83 0.00124 0.00000 -0.00008 -0.00001 -0.00008 0.00116 D84 -1.07230 0.00000 0.00038 0.00001 0.00039 -1.07191 D85 -0.00748 -0.00002 -0.00044 -0.00039 -0.00083 -0.00831 D86 1.06140 0.00001 0.00003 -0.00008 -0.00004 1.06135 D87 -1.07012 -0.00003 -0.00039 -0.00030 -0.00070 -1.07083 D88 -0.00124 0.00000 0.00007 0.00001 0.00008 -0.00116 D89 -1.63828 -0.00009 0.00242 -0.00052 0.00186 -1.63642 D90 -0.44146 0.00003 0.00256 0.00063 0.00320 -0.43826 D91 -0.49761 -0.00009 0.00037 -0.00089 -0.00054 -0.49815 D92 0.69920 0.00002 0.00051 0.00026 0.00080 0.70000 D93 1.51498 -0.00001 0.00062 -0.00025 0.00040 1.51538 D94 0.41533 -0.00001 -0.00182 -0.00050 -0.00233 0.41301 D95 0.39172 -0.00003 0.00107 -0.00033 0.00074 0.39247 D96 -0.70792 -0.00003 -0.00137 -0.00058 -0.00198 -0.70990 D97 3.14030 0.00000 0.00032 -0.00004 0.00028 3.14058 D98 -0.00127 0.00000 0.00033 -0.00003 0.00029 -0.00098 D99 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D100 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14154 D101 -3.14026 0.00000 -0.00035 0.00005 -0.00030 -3.14055 D102 0.00115 0.00000 -0.00038 0.00006 -0.00032 0.00084 D103 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D104 3.14141 0.00000 -0.00005 0.00003 -0.00002 3.14139 D105 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 D106 -3.14150 0.00000 0.00004 -0.00005 -0.00001 -3.14151 D107 3.14157 0.00000 0.00002 -0.00003 -0.00001 3.14156 D108 0.00007 0.00000 0.00003 -0.00005 -0.00002 0.00005 D109 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00005 D110 3.14149 0.00000 0.00000 0.00001 0.00000 3.14150 D111 -3.14145 0.00000 0.00004 -0.00002 0.00002 -3.14142 D112 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D113 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00006 D114 3.14132 0.00001 -0.00007 0.00011 0.00004 3.14136 D115 3.14145 0.00000 -0.00005 0.00006 0.00001 3.14146 D116 -0.00036 0.00001 -0.00008 0.00013 0.00005 -0.00031 D117 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00007 D118 -3.14130 -0.00001 0.00005 -0.00009 -0.00004 -3.14134 D119 -3.14147 0.00000 0.00003 -0.00003 0.00000 -3.14147 D120 0.00035 -0.00001 0.00006 -0.00011 -0.00004 0.00030 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.057880 0.001800 NO RMS Displacement 0.011837 0.001200 NO Predicted change in Energy=-1.840714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 19:23:14 2008, MaxMem= 1009254400 cpu: 6.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.208703 -0.004618 0.050535 2 29 0 0.022103 0.005151 6.257764 3 29 0 1.889633 0.001004 4.251480 4 29 0 -1.631589 -0.000579 4.283757 5 29 0 0.139292 -1.693191 4.283890 6 29 0 1.334551 -1.206182 2.072979 7 29 0 -1.074315 -1.202761 2.103410 8 29 0 -1.087329 1.209983 2.107438 9 29 0 1.323233 1.201057 2.074183 10 29 0 0.132436 1.693657 4.285825 11 7 0 0.085796 -0.000936 -2.029942 12 6 0 1.221687 0.003605 -2.781974 13 6 0 -1.120712 -0.004226 -2.663901 14 6 0 1.191037 0.005031 -4.184888 15 1 0 2.158179 0.006044 -2.232597 16 6 0 -1.231180 -0.003091 -4.062582 17 1 0 -1.997765 -0.007997 -2.024146 18 6 0 -0.056017 0.001665 -4.838957 19 1 0 2.120923 0.008609 -4.744687 20 1 0 -2.212400 -0.005912 -4.526585 21 1 0 -0.110955 0.002885 -5.923596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.210041 0.000000 3 Cu 4.524765 2.740961 0.000000 4 Cu 4.615935 2.575158 3.521371 0.000000 5 Cu 4.558222 2.606584 2.436194 2.449685 0.000000 6 Cu 2.607982 4.549976 2.551722 3.890888 2.560068 7 Cu 2.701107 4.463165 3.853342 2.551413 2.543198 8 Cu 2.717683 4.461801 3.862752 2.549126 3.830138 9 Cu 2.605951 4.541529 2.549815 3.880351 3.828994 10 Cu 4.563730 2.598417 2.440081 2.445859 3.386855 11 N 2.084108 8.287953 6.535296 6.543104 6.536900 12 C 3.008208 9.118985 7.065100 7.620089 7.346913 13 C 3.022500 8.994566 7.542194 6.966416 7.260303 14 C 4.347860 10.507873 8.465244 8.926657 8.701168 15 H 3.002210 8.754945 6.489638 7.538253 7.030498 16 C 4.357866 10.396169 8.880491 8.355938 8.625440 17 H 3.028665 8.524675 7.382102 6.318527 6.870095 18 C 4.896657 11.096997 9.296321 9.257772 9.281003 19 H 5.162453 11.200848 8.999143 9.777230 9.398839 20 H 5.178008 11.013415 9.689228 8.829467 9.273717 21 H 5.982681 12.182087 10.369885 10.319999 10.350462 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.409061 0.000000 8 Cu 3.421191 2.412783 0.000000 9 Cu 2.407266 3.395208 2.410808 0.000000 10 Cu 3.840682 3.822096 2.543057 2.559690 0.000000 11 N 4.454881 4.458121 4.467713 4.451952 6.539322 12 C 5.004687 5.531178 5.540150 5.002646 7.348233 13 C 5.469099 4.915881 4.923524 5.465804 7.263049 14 C 6.375620 6.792148 6.799723 6.373690 8.702015 15 H 4.548168 5.541767 5.551459 4.546817 7.031465 16 C 6.758366 6.283572 6.289785 6.755360 8.627532 17 H 5.415386 4.395104 4.402540 5.411759 6.873799 18 C 7.153141 7.119272 7.125731 7.150690 9.282241 19 H 6.969553 7.653326 7.660796 6.968158 9.399128 20 H 7.587869 6.832607 6.837722 7.584696 9.276064 21 H 8.215628 8.174012 8.179725 8.213219 10.351339 11 12 13 14 15 11 N 0.000000 12 C 1.362286 0.000000 13 C 1.362929 2.345386 0.000000 14 C 2.421856 1.403249 2.767250 0.000000 15 H 2.082280 1.085743 3.307152 2.178717 0.000000 16 C 2.421994 2.767049 1.403038 2.425316 3.851842 17 H 2.083581 3.307462 1.085597 3.851939 4.161192 18 C 2.812593 2.421509 2.421669 1.408176 3.419911 19 H 3.392886 2.158910 3.852017 1.085392 2.512368 20 H 3.393369 3.851845 2.159022 3.420564 4.936039 21 H 3.898623 3.412583 3.412517 2.172163 4.332719 16 17 18 19 20 16 C 0.000000 17 H 2.177819 0.000000 18 C 1.408471 3.419596 0.000000 19 H 3.420819 4.936113 2.178991 0.000000 20 H 1.085403 2.511627 2.178904 4.338833 0.000000 21 H 2.172168 4.331960 1.086030 2.524112 2.523448 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3218034 0.0888865 0.0870828 Leave Link 202 at Tue Jul 29 19:23:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.9689465158 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 19:23:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26244. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 19:23:55 2008, MaxMem= 1009254400 cpu: 23.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 19:24:08 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.20849698543 Leave Link 401 at Tue Jul 29 19:24:36 2008, MaxMem= 1009254400 cpu: 53.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06760918664 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06760918664 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 GapD= 0.050 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.21D-04 MaxDP=3.13D-03 OVMax= 5.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.51D-05 CP: 1.00D+00 E= -2210.06769556796 Delta-E= -0.000086381320 Rises=F Damp=T DIIS: error= 8.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06769556796 IErMin= 2 ErrMin= 8.54D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.305D+01 0.405D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.303D+01 0.403D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=2.63D-03 DE=-8.64D-05 OVMax= 2.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.31D-05 CP: 1.00D+00 3.00D+00 E= -2210.06795466957 Delta-E= -0.000259101611 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06795466957 IErMin= 3 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.229D+01 0.301D+01 0.278D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D+01 0.300D+01 0.281D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=7.79D-04 DE=-2.59D-04 OVMax= 1.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 3.00D+00 8.17D-01 E= -2210.06797775296 Delta-E= -0.000023083394 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06797775296 IErMin= 4 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 3.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+01 0.159D+01 0.179D+00 0.441D+00 Coeff: -0.121D+01 0.159D+01 0.179D+00 0.441D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=3.03D-04 DE=-2.31D-05 OVMax= 5.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 3.00D+00 8.45D-01 8.63D-01 E= -2210.06797844704 Delta-E= -0.000000694075 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06797844704 IErMin= 5 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 8.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D+00 0.452D+00 0.642D-01 0.361D+00 0.468D+00 Coeff: -0.345D+00 0.452D+00 0.642D-01 0.361D+00 0.468D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.13D-04 DE=-6.94D-07 OVMax= 3.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 3.00D+00 8.46D-01 9.17D-01 6.49D-01 E= -2210.06797872323 Delta-E= -0.000000276193 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06797872323 IErMin= 6 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-01-0.980D-01 0.428D-04 0.165D+00 0.367D+00 0.492D+00 Coeff: 0.738D-01-0.980D-01 0.428D-04 0.165D+00 0.367D+00 0.492D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.57D-05 DE=-2.76D-07 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 3.00D+00 8.49D-01 9.25D-01 7.67D-01 CP: 9.39D-01 E= -2210.06797879814 Delta-E= -0.000000074907 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06797879814 IErMin= 7 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-01-0.922D-01-0.498D-02 0.540D-01 0.169D+00 0.310D+00 Coeff-Com: 0.494D+00 Coeff: 0.699D-01-0.922D-01-0.498D-02 0.540D-01 0.169D+00 0.310D+00 Coeff: 0.494D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.63D-05 DE=-7.49D-08 OVMax= 1.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.67D-07 CP: 1.00D+00 3.00D+00 8.52D-01 9.23D-01 7.70D-01 CP: 1.01D+00 1.13D+00 E= -2210.06797880918 Delta-E= -0.000000011046 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06797880918 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 6.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-01-0.404D-01-0.409D-02-0.198D-01-0.926D-02 0.648D-01 Coeff-Com: 0.414D+00 0.564D+00 Coeff: 0.308D-01-0.404D-01-0.409D-02-0.198D-01-0.926D-02 0.648D-01 Coeff: 0.414D+00 0.564D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=1.69D-05 DE=-1.10D-08 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 3.00D+00 8.53D-01 9.22D-01 7.91D-01 CP: 1.11D+00 1.38D+00 1.04D+00 E= -2210.06797881495 Delta-E= -0.000000005764 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06797881495 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-02-0.568D-02-0.231D-02-0.290D-01-0.552D-01-0.270D-01 Coeff-Com: 0.190D+00 0.375D+00 0.550D+00 Coeff: 0.445D-02-0.568D-02-0.231D-02-0.290D-01-0.552D-01-0.270D-01 Coeff: 0.190D+00 0.375D+00 0.550D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=9.18D-06 DE=-5.76D-09 OVMax= 7.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 3.00D+00 8.53D-01 9.25D-01 7.99D-01 CP: 1.18D+00 1.49D+00 1.19D+00 9.45D-01 E= -2210.06797881650 Delta-E= -0.000000001555 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06797881650 IErMin=10 ErrMin= 8.94D-07 ErrMax= 8.94D-07 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-02 0.111D-01-0.690D-03-0.208D-01-0.515D-01-0.536D-01 Coeff-Com: 0.229D-01 0.120D+00 0.497D+00 0.484D+00 Coeff: -0.834D-02 0.111D-01-0.690D-03-0.208D-01-0.515D-01-0.536D-01 Coeff: 0.229D-01 0.120D+00 0.497D+00 0.484D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=6.27D-06 DE=-1.56D-09 OVMax= 4.69D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 3.00D+00 8.53D-01 9.26D-01 8.07D-01 CP: 1.22D+00 1.57D+00 1.23D+00 1.14D+00 8.95D-01 E= -2210.06797881704 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06797881704 IErMin=11 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.781D-02 0.108D-03-0.632D-02-0.182D-01-0.243D-01 Coeff-Com: -0.212D-01-0.452D-02 0.207D+00 0.302D+00 0.563D+00 Coeff: -0.590D-02 0.781D-02 0.108D-03-0.632D-02-0.182D-01-0.243D-01 Coeff: -0.212D-01-0.452D-02 0.207D+00 0.302D+00 0.563D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.79D-08 MaxDP=1.35D-06 DE=-5.38D-10 OVMax= 1.36D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 3.00D+00 8.53D-01 9.26D-01 8.09D-01 CP: 1.23D+00 1.60D+00 1.24D+00 1.16D+00 9.62D-01 CP: 8.77D-01 E= -2210.06797881713 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06797881713 IErMin=11 ErrMin= 2.11D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.320D-02 0.189D-03-0.961D-03-0.367D-02-0.587D-02 Coeff-Com: -0.147D-01-0.168D-01 0.553D-01 0.120D+00 0.404D+00 0.462D+00 Coeff: -0.243D-02 0.320D-02 0.189D-03-0.961D-03-0.367D-02-0.587D-02 Coeff: -0.147D-01-0.168D-01 0.553D-01 0.120D+00 0.404D+00 0.462D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=6.94D-07 DE=-8.73D-11 OVMax= 2.28D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 3.00D+00 8.53D-01 9.26D-01 8.09D-01 CP: 1.23D+00 1.60D+00 1.25D+00 1.18D+00 9.44D-01 CP: 9.30D-01 8.24D-01 E= -2210.06797881715 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06797881715 IErMin=13 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.592D-03 0.114D-03 0.641D-03 0.117D-02 0.925D-03 Coeff-Com: -0.733D-02-0.124D-01-0.102D-01 0.200D-01 0.164D+00 0.306D+00 Coeff-Com: 0.537D+00 Coeff: -0.453D-03 0.592D-03 0.114D-03 0.641D-03 0.117D-02 0.925D-03 Coeff: -0.733D-02-0.124D-01-0.102D-01 0.200D-01 0.164D+00 0.306D+00 Coeff: 0.537D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.80D-07 DE=-1.82D-11 OVMax= 2.24D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 3.00D+00 8.53D-01 9.26D-01 8.09D-01 CP: 1.23D+00 1.60D+00 1.26D+00 1.19D+00 9.74D-01 CP: 9.46D-01 8.47D-01 7.70D-01 E= -2210.06797881705 Delta-E= 0.000000000101 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06797881715 IErMin=14 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.214D-03 0.476D-04 0.653D-03 0.158D-02 0.170D-02 Coeff-Com: -0.270D-02-0.631D-02-0.202D-01-0.112D-01 0.399D-01 0.137D+00 Coeff-Com: 0.395D+00 0.465D+00 Coeff: 0.159D-03-0.214D-03 0.476D-04 0.653D-03 0.158D-02 0.170D-02 Coeff: -0.270D-02-0.631D-02-0.202D-01-0.112D-01 0.399D-01 0.137D+00 Coeff: 0.395D+00 0.465D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=1.87D-07 DE= 1.01D-10 OVMax= 9.83D-07 SCF Done: E(RB+HF-LYP) = -2210.06797882 A.U. after 14 cycles Convg = 0.7897D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521190419329D+03 PE=-1.274152636116D+04 EE= 5.331299016502D+03 Leave Link 502 at Tue Jul 29 19:34:16 2008, MaxMem= 1009254400 cpu: 2217.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6740 LenP2D= 26244. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 19:34:37 2008, MaxMem= 1009254400 cpu: 42.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 19:34:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 19:37:24 2008, MaxMem= 1009254400 cpu: 576.8 (Enter /share/apps//g03/l716.exe) Dipole =-6.32925709D-02 2.09368564D-04-3.97979690D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000806024 -0.000064873 0.000521534 2 29 -0.000488683 0.000014531 0.000618633 3 29 0.000154005 0.000134372 -0.000367397 4 29 0.000176890 -0.000227360 -0.000316617 5 29 -0.000091824 0.000450086 -0.000449885 6 29 -0.000430760 0.000384758 0.000105014 7 29 0.000405607 0.000516861 0.000213436 8 29 0.000399775 -0.000381381 0.000160215 9 29 -0.000595027 -0.000445755 0.000097629 10 29 0.000281159 -0.000417566 -0.000449323 11 7 -0.000972626 0.000048492 -0.001500276 12 6 -0.001787610 -0.000010480 0.001399576 13 6 0.002184516 -0.000010083 0.001142774 14 6 0.000120320 -0.000007307 -0.000621503 15 1 0.000433164 0.000000587 -0.000130966 16 6 -0.000071848 -0.000002938 -0.000798220 17 1 -0.000438062 0.000004008 -0.000061655 18 6 -0.000058825 0.000014687 0.000888488 19 1 0.000080321 0.000007449 -0.000081193 20 1 -0.000097133 0.000004613 -0.000050691 21 1 -0.000009383 -0.000012701 -0.000319571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184516 RMS 0.000581287 Leave Link 716 at Tue Jul 29 19:37:36 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001407028 RMS 0.000177832 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 Trust test= 1.51D+00 RLast= 7.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00205 0.01139 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02207 0.02348 Eigenvalues --- 0.03053 0.03811 0.04090 0.05585 0.05836 Eigenvalues --- 0.06348 0.06392 0.06796 0.06865 0.06994 Eigenvalues --- 0.07504 0.07791 0.08065 0.08116 0.08222 Eigenvalues --- 0.08998 0.09123 0.09380 0.09868 0.10318 Eigenvalues --- 0.10517 0.12190 0.12449 0.13483 0.13602 Eigenvalues --- 0.14473 0.14751 0.16000 0.16001 0.16002 Eigenvalues --- 0.16121 0.17800 0.22001 0.22497 0.24341 Eigenvalues --- 0.25673 0.33177 0.33626 0.33960 0.33968 Eigenvalues --- 0.36287 0.41036 0.44346 0.45556 0.46043 Eigenvalues --- 0.54827 0.734221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.37400069D-05. Quartic linear search produced a step of 1.03133. Iteration 1 RMS(Cart)= 0.01448572 RMS(Int)= 0.00020446 Iteration 2 RMS(Cart)= 0.00015059 RMS(Int)= 0.00017087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92837 -0.00015 0.00024 -0.00158 -0.00129 4.92708 R2 5.10435 -0.00019 -0.00338 -0.00045 -0.00384 5.10052 R3 5.13568 -0.00019 0.00018 0.00000 0.00019 5.13586 R4 4.92453 -0.00016 0.00067 -0.00176 -0.00105 4.92348 R5 3.93839 0.00017 0.01133 0.00230 0.01363 3.95203 R6 5.17966 0.00039 -0.00571 0.00313 -0.00246 5.17721 R7 4.86634 0.00003 -0.00056 0.00204 0.00159 4.86794 R8 4.92573 0.00011 -0.01036 -0.00004 -0.01053 4.91520 R9 4.91030 0.00011 -0.01116 -0.00015 -0.01144 4.89886 R10 4.60374 -0.00008 0.00220 -0.00014 0.00206 4.60580 R11 4.82206 -0.00007 0.00609 -0.00031 0.00576 4.82781 R12 4.81845 -0.00010 0.00483 -0.00063 0.00417 4.82263 R13 4.61108 -0.00022 0.00391 -0.00118 0.00273 4.61382 R14 4.62923 -0.00027 0.00480 -0.00113 0.00368 4.63291 R15 4.82147 -0.00018 0.00499 -0.00127 0.00369 4.82516 R16 4.81715 -0.00010 0.00236 -0.00073 0.00160 4.81875 R17 4.62200 -0.00011 0.00178 0.00024 0.00204 4.62404 R18 4.83783 -0.00013 0.00160 -0.00063 0.00102 4.83884 R19 4.80595 -0.00021 -0.00043 -0.00228 -0.00269 4.80325 R20 4.55247 -0.00023 0.00349 -0.00153 0.00211 4.55457 R21 4.54907 -0.00032 0.00124 -0.00245 -0.00141 4.54766 R22 4.55950 -0.00033 0.00476 -0.00192 0.00263 4.56213 R23 4.55577 -0.00026 0.00535 -0.00183 0.00367 4.55944 R24 4.80568 -0.00015 -0.00026 -0.00159 -0.00184 4.80384 R25 4.83711 -0.00019 0.00095 -0.00129 -0.00030 4.83682 R26 2.57435 -0.00123 -0.00064 -0.00105 -0.00169 2.57266 R27 2.57556 -0.00141 -0.00024 -0.00124 -0.00149 2.57408 R28 2.65176 0.00045 0.00029 0.00043 0.00073 2.65248 R29 2.05176 0.00031 0.00016 0.00031 0.00048 2.05223 R30 2.65136 0.00056 0.00013 0.00057 0.00070 2.65205 R31 2.05148 0.00032 0.00017 0.00032 0.00050 2.05198 R32 2.66107 -0.00030 -0.00012 -0.00012 -0.00024 2.66082 R33 2.05109 0.00011 0.00004 0.00008 0.00012 2.05121 R34 2.66162 -0.00041 -0.00001 -0.00026 -0.00028 2.66135 R35 2.05111 0.00011 0.00005 0.00008 0.00013 2.05124 R36 2.05230 0.00032 0.00017 0.00033 0.00050 2.05280 A1 1.39474 -0.00004 0.00198 -0.00031 0.00165 1.39639 A2 2.49876 0.00009 0.01019 0.00327 0.01311 2.51187 A3 1.38797 -0.00005 0.00114 -0.00050 0.00062 1.38859 A4 2.39126 -0.00004 -0.01307 -0.00324 -0.01634 2.37492 A5 2.38420 -0.00005 -0.01383 -0.00350 -0.01733 2.36686 A6 2.49743 0.00008 0.01002 0.00311 0.01276 2.51018 A7 1.44692 -0.00008 0.00591 -0.00004 0.00592 1.45284 A8 1.41699 -0.00016 0.00122 -0.00131 -0.00014 1.41685 A9 2.06850 -0.00003 -0.00274 -0.00044 -0.00320 2.06530 A10 2.06345 -0.00002 -0.00326 -0.00047 -0.00376 2.05969 A11 1.75083 -0.00008 -0.00287 -0.00094 -0.00385 1.74697 A12 1.53561 -0.00007 -0.00414 -0.00124 -0.00547 1.53014 A13 1.75538 -0.00006 -0.00254 -0.00068 -0.00325 1.75213 A14 2.11281 0.00007 -0.00464 -0.00038 -0.00505 2.10776 A15 2.11330 0.00005 -0.00373 -0.00052 -0.00429 2.10902 A16 1.74551 -0.00004 -0.00195 -0.00076 -0.00276 1.74275 A17 1.52802 -0.00006 -0.00420 -0.00132 -0.00561 1.52241 A18 1.74120 -0.00006 -0.00230 -0.00096 -0.00331 1.73789 A19 2.15439 0.00010 0.00042 0.00084 0.00128 2.15568 A20 2.09689 0.00005 0.00091 0.00072 0.00166 2.09855 A21 1.60969 0.00007 0.00403 0.00132 0.00544 1.61512 A22 1.76944 0.00002 0.00276 0.00038 0.00317 1.77262 A23 1.77831 0.00003 0.00240 0.00058 0.00302 1.78132 A24 2.13886 0.00005 0.00009 0.00041 0.00054 2.13940 A25 2.16013 0.00000 -0.00254 -0.00001 -0.00259 2.15754 A26 1.77834 0.00002 0.00071 0.00022 0.00093 1.77927 A27 1.75952 -0.00001 -0.00181 -0.00037 -0.00220 1.75732 A28 1.56467 -0.00001 -0.00023 -0.00016 -0.00039 1.56428 A29 2.14626 0.00007 -0.00010 0.00070 0.00064 2.14690 A30 2.10655 0.00004 -0.00036 0.00016 -0.00022 2.10633 A31 1.80273 0.00003 0.00186 0.00088 0.00277 1.80550 A32 1.76601 0.00000 -0.00125 -0.00016 -0.00143 1.76458 A33 1.57763 0.00000 0.00063 0.00009 0.00073 1.57836 A34 2.13619 0.00004 -0.00046 0.00032 -0.00009 2.13609 A35 2.09971 0.00002 -0.00128 -0.00015 -0.00145 2.09825 A36 1.79621 0.00002 0.00092 0.00069 0.00163 1.79784 A37 1.56168 0.00000 -0.00140 -0.00021 -0.00161 1.56007 A38 1.76097 -0.00001 -0.00173 -0.00034 -0.00209 1.75888 A39 2.14165 0.00007 0.00040 0.00061 0.00105 2.14270 A40 2.16643 0.00003 -0.00204 0.00042 -0.00167 2.16476 A41 1.78449 0.00003 0.00143 0.00046 0.00189 1.78638 A42 1.57921 0.00001 0.00100 0.00027 0.00127 1.58048 A43 1.76712 0.00000 -0.00054 -0.00010 -0.00065 1.76646 A44 2.10147 0.00004 0.00109 0.00059 0.00170 2.10318 A45 2.15365 0.00012 -0.00009 0.00097 0.00091 2.15456 A46 1.60967 0.00006 0.00433 0.00124 0.00566 1.61533 A47 1.77360 0.00003 0.00313 0.00054 0.00371 1.77731 A48 1.77367 0.00001 0.00219 0.00029 0.00253 1.77620 A49 2.09660 -0.00036 0.00378 -0.00070 0.00308 2.09968 A50 2.11360 0.00029 -0.00389 0.00054 -0.00335 2.11024 A51 2.07299 0.00007 0.00012 0.00016 0.00028 2.07326 A52 2.13376 0.00024 0.00016 0.00022 0.00038 2.13414 A53 2.02625 0.00022 0.00022 0.00096 0.00118 2.02744 A54 2.12317 -0.00046 -0.00038 -0.00119 -0.00156 2.12161 A55 2.13341 0.00025 0.00001 0.00024 0.00026 2.13366 A56 2.02759 0.00019 0.00005 0.00087 0.00092 2.02851 A57 2.12219 -0.00044 -0.00006 -0.00112 -0.00118 2.12101 A58 2.07568 -0.00026 -0.00030 -0.00040 -0.00070 2.07498 A59 2.09085 0.00016 0.00021 0.00021 0.00043 2.09127 A60 2.11665 0.00010 0.00009 0.00019 0.00028 2.11693 A61 2.07581 -0.00026 -0.00020 -0.00041 -0.00061 2.07520 A62 2.09133 0.00013 0.00027 0.00013 0.00040 2.09173 A63 2.11605 0.00012 -0.00007 0.00028 0.00020 2.11625 A64 2.07472 -0.00004 0.00021 0.00019 0.00040 2.07512 A65 2.10445 0.00001 -0.00005 -0.00012 -0.00017 2.10428 A66 2.10402 0.00003 -0.00016 -0.00007 -0.00022 2.10379 D1 -0.65210 -0.00002 0.00056 -0.00057 -0.00002 -0.65212 D2 0.55891 0.00000 -0.00093 -0.00029 -0.00123 0.55769 D3 2.60242 0.00009 0.02051 0.00533 0.02632 2.62874 D4 -2.46976 0.00011 0.01902 0.00561 0.02511 -2.44464 D5 0.58176 0.00003 0.00295 0.00058 0.00358 0.58534 D6 -0.62066 0.00001 0.00239 0.00007 0.00249 -0.61817 D7 -2.45183 0.00013 0.01872 0.00538 0.02340 -2.42843 D8 2.62894 0.00011 0.01815 0.00487 0.02231 2.65125 D9 -0.58113 -0.00004 -0.00217 -0.00067 -0.00289 -0.58402 D10 0.61283 -0.00002 -0.00270 -0.00022 -0.00295 0.60988 D11 2.46198 -0.00012 -0.01721 -0.00502 -0.02154 2.44044 D12 -2.62725 -0.00010 -0.01774 -0.00457 -0.02160 -2.64885 D13 0.65934 0.00003 -0.00004 0.00079 0.00075 0.66009 D14 -0.55857 0.00001 0.00029 0.00040 0.00070 -0.55787 D15 -2.60496 -0.00010 -0.02083 -0.00560 -0.02693 -2.63188 D16 2.46032 -0.00012 -0.02049 -0.00599 -0.02698 2.43334 D17 -0.87575 -0.00008 -0.01617 -0.00477 -0.02145 -0.89720 D18 2.26479 -0.00009 -0.01586 -0.00485 -0.02123 2.24356 D19 -2.43865 -0.00008 -0.01219 -0.00366 -0.01516 -2.45381 D20 0.70188 -0.00009 -0.01188 -0.00374 -0.01494 0.68695 D21 2.42804 0.00007 0.01062 0.00314 0.01306 2.44109 D22 -0.71461 0.00006 0.01092 0.00306 0.01328 -0.70133 D23 0.88037 0.00010 0.01589 0.00500 0.02142 0.90179 D24 -2.26228 0.00009 0.01620 0.00491 0.02164 -2.24064 D25 -0.56552 0.00004 0.00134 0.00043 0.00178 -0.56373 D26 0.56654 -0.00004 -0.00183 -0.00045 -0.00229 0.56424 D27 0.57953 -0.00002 -0.00158 -0.00047 -0.00206 0.57747 D28 -0.59064 -0.00001 0.00141 0.00017 0.00160 -0.58904 D29 0.52296 -0.00005 0.00158 0.00011 0.00172 0.52468 D30 -0.65294 -0.00008 0.00015 -0.00048 -0.00036 -0.65331 D31 0.65962 0.00009 0.00061 0.00063 0.00127 0.66090 D32 -0.51928 0.00006 -0.00135 0.00014 -0.00124 -0.52052 D33 -1.04575 -0.00001 0.00053 0.00025 0.00076 -1.04499 D34 0.02395 0.00002 0.00192 0.00062 0.00254 0.02649 D35 0.01419 -0.00002 -0.00091 0.00000 -0.00091 0.01328 D36 1.08389 0.00001 0.00047 0.00038 0.00087 1.08476 D37 1.59233 0.00000 -0.00350 0.00020 -0.00334 1.58899 D38 0.40899 -0.00001 -0.00237 -0.00028 -0.00267 0.40633 D39 0.52191 0.00004 0.00015 0.00092 0.00107 0.52299 D40 -0.66143 0.00002 0.00128 0.00044 0.00175 -0.65968 D41 -1.60066 0.00001 0.00258 -0.00024 0.00239 -1.59827 D42 -0.40413 0.00005 0.00259 0.00061 0.00322 -0.40090 D43 -0.52715 -0.00005 -0.00077 -0.00117 -0.00194 -0.52909 D44 0.66938 -0.00002 -0.00076 -0.00033 -0.00111 0.66827 D45 -0.01421 0.00002 0.00091 0.00000 0.00091 -0.01330 D46 -1.08346 0.00000 -0.00021 -0.00023 -0.00046 -1.08392 D47 1.04565 0.00000 -0.00041 -0.00029 -0.00068 1.04497 D48 -0.02359 -0.00002 -0.00152 -0.00052 -0.00205 -0.02565 D49 1.03571 0.00000 -0.00037 -0.00052 -0.00088 1.03483 D50 -0.03225 -0.00002 -0.00213 -0.00079 -0.00293 -0.03518 D51 -0.01416 0.00002 0.00090 0.00000 0.00091 -0.01325 D52 -1.08212 0.00000 -0.00086 -0.00027 -0.00115 -1.08327 D53 -1.56500 -0.00004 0.00046 -0.00008 0.00039 -1.56461 D54 -0.44923 -0.00001 0.00181 0.00023 0.00206 -0.44718 D55 -0.45824 -0.00004 -0.00379 -0.00100 -0.00482 -0.46306 D56 0.65752 -0.00001 -0.00243 -0.00069 -0.00315 0.65437 D57 1.56849 0.00009 -0.00176 0.00042 -0.00135 1.56714 D58 0.46287 0.00006 -0.00186 0.00031 -0.00156 0.46131 D59 0.45580 0.00006 0.00260 0.00099 0.00362 0.45942 D60 -0.64982 0.00003 0.00250 0.00089 0.00341 -0.64640 D61 0.01414 -0.00002 -0.00091 0.00000 -0.00091 0.01323 D62 1.08073 0.00002 0.00048 0.00040 0.00090 1.08163 D63 -1.03499 -0.00002 0.00106 0.00042 0.00147 -1.03352 D64 0.03161 0.00002 0.00244 0.00082 0.00327 0.03488 D65 -1.51510 -0.00003 0.00017 -0.00040 -0.00029 -1.51539 D66 -0.39828 -0.00001 -0.00074 -0.00055 -0.00132 -0.39959 D67 -0.41335 0.00001 0.00251 0.00065 0.00317 -0.41018 D68 0.70347 0.00002 0.00161 0.00049 0.00214 0.70561 D69 1.64014 0.00010 -0.00177 0.00063 -0.00108 1.63906 D70 0.48512 0.00008 -0.00110 0.00041 -0.00066 0.48446 D71 0.44577 -0.00002 -0.00305 -0.00050 -0.00357 0.44220 D72 -0.70925 -0.00003 -0.00238 -0.00072 -0.00315 -0.71240 D73 0.00006 -0.00002 0.00090 -0.00001 0.00090 0.00096 D74 1.06425 0.00002 0.00016 0.00014 0.00032 1.06457 D75 -1.06535 -0.00004 0.00083 -0.00012 0.00069 -1.06466 D76 -0.00116 0.00000 0.00009 0.00002 0.00011 -0.00105 D77 -1.06064 0.00000 0.00051 0.00028 0.00081 -1.05984 D78 0.00322 0.00003 -0.00005 0.00034 0.00029 0.00351 D79 0.00116 0.00000 -0.00009 -0.00002 -0.00011 0.00105 D80 1.06503 0.00002 -0.00064 0.00004 -0.00062 1.06440 D81 1.07779 0.00002 0.00022 0.00036 0.00057 1.07836 D82 0.00472 0.00002 0.00071 0.00025 0.00095 0.00567 D83 0.00116 0.00000 -0.00009 -0.00002 -0.00011 0.00105 D84 -1.07191 -0.00001 0.00040 -0.00014 0.00027 -1.07164 D85 -0.00831 -0.00003 -0.00086 -0.00044 -0.00131 -0.00962 D86 1.06135 0.00001 -0.00004 -0.00012 -0.00015 1.06121 D87 -1.07083 -0.00003 -0.00073 -0.00030 -0.00105 -1.07188 D88 -0.00116 0.00000 0.00009 0.00002 0.00011 -0.00105 D89 -1.63642 -0.00013 0.00192 -0.00085 0.00102 -1.63540 D90 -0.43826 0.00002 0.00330 0.00055 0.00387 -0.43439 D91 -0.49815 -0.00011 -0.00055 -0.00091 -0.00150 -0.49965 D92 0.70000 0.00003 0.00083 0.00048 0.00136 0.70136 D93 1.51538 -0.00002 0.00041 -0.00008 0.00039 1.51576 D94 0.41301 -0.00001 -0.00240 -0.00076 -0.00317 0.40984 D95 0.39247 -0.00004 0.00077 -0.00015 0.00065 0.39312 D96 -0.70990 -0.00004 -0.00204 -0.00082 -0.00291 -0.71281 D97 3.14058 0.00000 0.00029 -0.00009 0.00021 3.14079 D98 -0.00098 0.00000 0.00030 -0.00008 0.00023 -0.00075 D99 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D100 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D101 -3.14055 0.00000 -0.00031 0.00010 -0.00020 -3.14075 D102 0.00084 0.00001 -0.00033 0.00012 -0.00021 0.00063 D103 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D104 3.14139 0.00000 -0.00002 0.00004 0.00001 3.14140 D105 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D106 -3.14151 0.00000 -0.00001 -0.00004 -0.00005 -3.14156 D107 3.14156 0.00000 -0.00001 -0.00002 -0.00003 3.14154 D108 0.00005 0.00000 -0.00002 -0.00005 -0.00007 -0.00002 D109 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D110 3.14150 0.00000 0.00000 0.00000 0.00001 3.14151 D111 -3.14142 0.00000 0.00003 -0.00003 0.00000 -3.14143 D112 0.00012 0.00000 0.00003 -0.00001 0.00002 0.00014 D113 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D114 3.14136 0.00001 0.00004 0.00010 0.00014 3.14150 D115 3.14146 0.00000 0.00001 0.00005 0.00006 3.14152 D116 -0.00031 0.00001 0.00005 0.00013 0.00018 -0.00013 D117 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D118 -3.14134 -0.00001 -0.00004 -0.00009 -0.00013 -3.14147 D119 -3.14147 0.00000 0.00000 -0.00003 -0.00003 -3.14150 D120 0.00030 -0.00001 -0.00004 -0.00010 -0.00015 0.00016 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.073222 0.001800 NO RMS Displacement 0.014466 0.001200 NO Predicted change in Energy=-2.073479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 19:37:48 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.247450 -0.005714 0.054355 2 29 0 -0.016266 0.005921 6.252857 3 29 0 1.881302 0.000486 4.276764 4 29 0 -1.651436 0.000692 4.262386 5 29 0 0.124698 -1.689083 4.285026 6 29 0 1.349995 -1.206945 2.088918 7 29 0 -1.060177 -1.202917 2.089503 8 29 0 -1.074392 1.211214 2.093511 9 29 0 1.338327 1.199546 2.090384 10 29 0 0.118705 1.689927 4.286576 11 7 0 0.105289 -0.001539 -2.032127 12 6 0 1.231258 0.003609 -2.797343 13 6 0 -1.108270 -0.004870 -2.650751 14 6 0 1.184157 0.005612 -4.200185 15 1 0 2.175182 0.006053 -2.260326 16 6 0 -1.236430 -0.003197 -4.048291 17 1 0 -1.978146 -0.009127 -2.000837 18 6 0 -0.070809 0.002176 -4.838657 19 1 0 2.107227 0.009716 -4.771265 20 1 0 -2.223310 -0.006065 -4.500289 21 1 0 -0.139044 0.003702 -5.922805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.204121 0.000000 3 Cu 4.527499 2.739660 0.000000 4 Cu 4.616637 2.576001 3.532767 0.000000 5 Cu 4.554929 2.601012 2.437287 2.451632 0.000000 6 Cu 2.607299 4.547099 2.554770 3.897556 2.560606 7 Cu 2.699077 4.459210 3.858055 2.553367 2.541772 8 Cu 2.717782 4.457860 3.868925 2.549972 3.827829 9 Cu 2.605395 4.537163 2.552024 3.885038 3.825380 10 Cu 4.561083 2.592364 2.441528 2.446936 3.379015 11 N 2.091323 8.285879 6.554108 6.535058 6.538701 12 C 3.016644 9.135778 7.103911 7.625595 7.365435 13 C 3.025817 8.970330 7.545066 6.934444 7.243051 14 C 4.356449 10.521744 8.505568 8.925005 8.717411 15 H 3.012314 8.790719 6.543695 7.562328 7.065381 16 C 4.362752 10.373164 8.889702 8.321034 8.610404 17 H 3.029372 8.483670 7.369104 6.271746 6.837856 18 C 4.903357 11.091648 9.322104 9.237281 9.281173 19 H 5.171616 11.226776 9.050853 9.784400 9.425113 20 H 5.181644 10.977310 9.689403 8.781319 9.248105 21 H 5.989650 12.176281 10.397741 10.296866 10.350599 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410176 0.000000 8 Cu 3.424204 2.414176 0.000000 9 Cu 2.406521 3.394798 2.412749 0.000000 10 Cu 3.838965 3.819089 2.542082 2.559533 0.000000 11 N 4.470493 4.448534 4.459070 4.467447 6.541196 12 C 5.035383 5.530610 5.540287 5.033051 7.366366 13 C 5.472888 4.889544 4.897758 5.469443 7.245986 14 C 6.407075 6.786586 6.794492 6.404725 8.717638 15 H 4.590013 5.554294 5.564894 4.588402 7.065866 16 C 6.767860 6.256430 6.262810 6.764562 8.612379 17 H 5.407160 4.358748 4.366885 5.403514 6.842158 18 C 7.174395 7.101444 7.108017 7.171538 9.281934 19 H 7.008264 7.653305 7.661035 7.006363 9.424533 20 H 7.591328 6.797845 6.802939 7.587867 9.250428 21 H 8.238362 8.154845 8.160532 8.235525 10.350906 11 12 13 14 15 11 N 0.000000 12 C 1.361392 0.000000 13 C 1.362142 2.344131 0.000000 14 C 2.421669 1.403634 2.766961 0.000000 15 H 2.082448 1.085996 3.306601 2.178344 0.000000 16 C 2.421803 2.766658 1.403406 2.425363 3.851753 17 H 2.083683 3.306789 1.085859 3.851948 4.161454 18 C 2.812052 2.421227 2.421427 1.408047 3.419397 19 H 3.392751 2.159567 3.851781 1.085453 2.511860 20 H 3.393261 3.851514 2.159655 3.420676 4.936022 21 H 3.898346 3.412659 3.412596 2.172162 4.332367 16 17 18 19 20 16 C 0.000000 17 H 2.177670 0.000000 18 C 1.408325 3.419252 0.000000 19 H 3.420950 4.936183 2.179091 0.000000 20 H 1.085469 2.511449 2.178950 4.339036 0.000000 21 H 2.172120 4.331777 1.086295 2.524246 2.523452 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3212732 0.0889372 0.0870448 Leave Link 202 at Tue Jul 29 19:38:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.4803746667 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 19:38:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6742 LenP2D= 26246. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 296 296 296 296. Leave Link 302 at Tue Jul 29 19:38:28 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 19:38:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.05073032494 Leave Link 401 at Tue Jul 29 19:39:03 2008, MaxMem= 1009254400 cpu: 51.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06745898386 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06745898386 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 GapD= 0.050 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.71D-04 MaxDP=3.73D-03 OVMax= 7.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 E= -2210.06772050818 Delta-E= -0.000261524328 Rises=F Damp=T DIIS: error= 7.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06772050818 IErMin= 2 ErrMin= 7.08D-04 ErrMax= 7.08D-04 EMaxC= 1.00D-01 BMatC= 8.60D-05 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 Coeff-Com: -0.104D+01 0.204D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+01 0.204D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=2.26D-03 DE=-2.62D-04 OVMax= 3.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 1.00D+00 2.14D+00 E= -2210.06798162016 Delta-E= -0.000261111977 Rises=F Damp=F DIIS: error= 4.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06798162016 IErMin= 3 ErrMin= 4.51D-04 ErrMax= 4.51D-04 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03 Coeff-Com: -0.792D+00 0.152D+01 0.269D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.788D+00 0.152D+01 0.272D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=7.80D-04 DE=-2.61D-04 OVMax= 1.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 2.15D+00 3.79D-01 E= -2210.06800903893 Delta-E= -0.000027418771 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06800903893 IErMin= 4 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 3.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D+00 0.717D+00 0.162D+00 0.495D+00 Coeff: -0.375D+00 0.717D+00 0.162D+00 0.495D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.53D-06 MaxDP=2.89D-04 DE=-2.74D-05 OVMax= 5.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.18D-06 CP: 1.00D+00 2.16D+00 4.37D-01 7.90D-01 E= -2210.06800965657 Delta-E= -0.000000617635 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06800965657 IErMin= 5 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 8.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-01 0.177D+00 0.582D-01 0.411D+00 0.448D+00 Coeff: -0.935D-01 0.177D+00 0.582D-01 0.411D+00 0.448D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=1.36D-04 DE=-6.18D-07 OVMax= 5.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 2.16D+00 4.33D-01 9.63D-01 6.48D-01 E= -2210.06801005335 Delta-E= -0.000000396782 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06801005335 IErMin= 6 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 9.72D-08 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-01-0.623D-01 0.252D-02 0.197D+00 0.355D+00 0.477D+00 Coeff: 0.318D-01-0.623D-01 0.252D-02 0.197D+00 0.355D+00 0.477D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=4.77D-05 DE=-3.97D-07 OVMax= 3.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 2.16D+00 4.42D-01 9.95D-01 8.60D-01 CP: 9.34D-01 E= -2210.06801017306 Delta-E= -0.000000119710 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06801017306 IErMin= 7 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 9.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.441D-01-0.346D-02 0.432D-01 0.113D+00 0.248D+00 Coeff-Com: 0.621D+00 Coeff: 0.228D-01-0.441D-01-0.346D-02 0.432D-01 0.113D+00 0.248D+00 Coeff: 0.621D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.18D-05 DE=-1.20D-07 OVMax= 2.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 2.16D+00 4.52D-01 1.03D+00 8.99D-01 CP: 1.04D+00 1.02D+00 E= -2210.06801018848 Delta-E= -0.000000015416 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06801018848 IErMin= 8 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 5.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-02-0.187D-01-0.442D-02-0.310D-01-0.289D-01 0.546D-01 Coeff-Com: 0.567D+00 0.452D+00 Coeff: 0.985D-02-0.187D-01-0.442D-02-0.310D-01-0.289D-01 0.546D-01 Coeff: 0.567D+00 0.452D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.84D-07 MaxDP=2.02D-05 DE=-1.54D-08 OVMax= 1.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 1.00D+00 2.16D+00 4.56D-01 1.05D+00 9.37D-01 CP: 1.13D+00 1.32D+00 9.15D-01 E= -2210.06801019838 Delta-E= -0.000000009900 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06801019838 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 5.66D-10 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.842D-03-0.294D-02-0.387D-01-0.627D-01-0.384D-01 Coeff-Com: 0.224D+00 0.270D+00 0.648D+00 Coeff: -0.282D-03 0.842D-03-0.294D-02-0.387D-01-0.627D-01-0.384D-01 Coeff: 0.224D+00 0.270D+00 0.648D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.40D-05 DE=-9.90D-09 OVMax= 1.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 2.16D+00 4.56D-01 1.06D+00 9.64D-01 CP: 1.22D+00 1.48D+00 1.06D+00 9.62D-01 E= -2210.06801020063 Delta-E= -0.000000002256 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06801020063 IErMin=10 ErrMin= 8.54D-07 ErrMax= 8.54D-07 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 5.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.663D-02-0.123D-02-0.244D-01-0.461D-01-0.497D-01 Coeff-Com: 0.210D-01 0.831D-01 0.566D+00 0.448D+00 Coeff: -0.335D-02 0.663D-02-0.123D-02-0.244D-01-0.461D-01-0.497D-01 Coeff: 0.210D-01 0.831D-01 0.566D+00 0.448D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=5.92D-06 DE=-2.26D-09 OVMax= 4.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 2.16D+00 4.56D-01 1.06D+00 9.79D-01 CP: 1.25D+00 1.55D+00 1.12D+00 1.14D+00 7.73D-01 E= -2210.06801020126 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06801020126 IErMin=11 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.301D-02 0.566D-04-0.447D-02-0.968D-02-0.129D-01 Coeff-Com: -0.224D-01-0.619D-02 0.189D+00 0.257D+00 0.609D+00 Coeff: -0.154D-02 0.301D-02 0.566D-04-0.447D-02-0.968D-02-0.129D-01 Coeff: -0.224D-01-0.619D-02 0.189D+00 0.257D+00 0.609D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.14D-06 DE=-6.33D-10 OVMax= 9.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 2.16D+00 4.57D-01 1.06D+00 9.79D-01 CP: 1.25D+00 1.56D+00 1.13D+00 1.16D+00 7.57D-01 CP: 6.74D-01 E= -2210.06801020128 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06801020128 IErMin=11 ErrMin= 2.57D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-03 0.140D-02 0.170D-03-0.700D-03-0.227D-02-0.361D-02 Coeff-Com: -0.169D-01-0.121D-01 0.659D-01 0.130D+00 0.436D+00 0.403D+00 Coeff: -0.725D-03 0.140D-02 0.170D-03-0.700D-03-0.227D-02-0.361D-02 Coeff: -0.169D-01-0.121D-01 0.659D-01 0.130D+00 0.436D+00 0.403D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=5.97D-07 DE=-2.00D-11 OVMax= 2.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 2.16D+00 4.57D-01 1.06D+00 9.79D-01 CP: 1.25D+00 1.56D+00 1.14D+00 1.17D+00 7.64D-01 CP: 7.34D-01 7.22D-01 E= -2210.06801020119 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06801020128 IErMin=13 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.230D-03 0.128D-03 0.820D-03 0.113D-02 0.826D-03 Coeff-Com: -0.864D-02-0.986D-02-0.109D-01 0.282D-01 0.176D+00 0.296D+00 Coeff-Com: 0.525D+00 Coeff: -0.123D-03 0.230D-03 0.128D-03 0.820D-03 0.113D-02 0.826D-03 Coeff: -0.864D-02-0.986D-02-0.109D-01 0.282D-01 0.176D+00 0.296D+00 Coeff: 0.525D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=4.43D-07 DE= 9.00D-11 OVMax= 2.99D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 2.16D+00 4.57D-01 1.06D+00 9.80D-01 CP: 1.25D+00 1.57D+00 1.14D+00 1.18D+00 7.91D-01 CP: 7.63D-01 7.50D-01 7.01D-01 E= -2210.06801020118 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.06801020128 IErMin=14 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 4.95D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-04-0.149D-03 0.654D-04 0.857D-03 0.150D-02 0.146D-02 Coeff-Com: -0.351D-02-0.600D-02-0.237D-01-0.588D-02 0.485D-01 0.147D+00 Coeff-Com: 0.383D+00 0.456D+00 Coeff: 0.744D-04-0.149D-03 0.654D-04 0.857D-03 0.150D-02 0.146D-02 Coeff: -0.351D-02-0.600D-02-0.237D-01-0.588D-02 0.485D-01 0.147D+00 Coeff: 0.383D+00 0.456D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.86D-07 DE= 1.18D-11 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -2210.06801020 A.U. after 14 cycles Convg = 0.8021D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521193965462D+03 PE=-1.274055174920D+04 EE= 5.330809398868D+03 Leave Link 502 at Tue Jul 29 19:48:33 2008, MaxMem= 1009254400 cpu: 2195.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6742 LenP2D= 26246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 19:48:59 2008, MaxMem= 1009254400 cpu: 42.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 19:49:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 19:51:49 2008, MaxMem= 1009254400 cpu: 576.1 (Enter /share/apps//g03/l716.exe) Dipole =-6.38314860D-02 4.85788884D-04-3.96371578D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000817418 -0.000066298 -0.000077509 2 29 -0.000650303 0.000020838 0.000878736 3 29 0.000127117 0.000135293 -0.000584291 4 29 0.000313857 -0.000281194 -0.000407112 5 29 -0.000052445 0.000541978 -0.000542802 6 29 -0.000505061 0.000387457 0.000133330 7 29 0.000420813 0.000572785 0.000319486 8 29 0.000463968 -0.000410742 0.000240913 9 29 -0.000726094 -0.000451148 0.000086774 10 29 0.000364416 -0.000489617 -0.000531163 11 7 -0.000966665 0.000055145 -0.000365284 12 6 -0.000862388 -0.000007948 0.000913415 13 6 0.001311828 -0.000011989 0.000668482 14 6 0.000067326 -0.000004722 -0.000322394 15 1 0.000224819 0.000001219 -0.000101746 16 6 -0.000039397 -0.000002210 -0.000489960 17 1 -0.000236804 0.000004368 -0.000068267 18 6 -0.000058690 0.000006307 0.000437879 19 1 0.000040025 0.000003684 -0.000029949 20 1 -0.000051693 0.000002809 -0.000003159 21 1 -0.000002047 -0.000006015 -0.000155379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311828 RMS 0.000428412 Leave Link 716 at Tue Jul 29 19:52:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000863083 RMS 0.000138259 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Trust test= 1.51D+00 RLast= 9.79D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00153 0.01090 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02207 0.02348 Eigenvalues --- 0.03051 0.03654 0.03812 0.05589 0.05879 Eigenvalues --- 0.06351 0.06483 0.06796 0.06858 0.06995 Eigenvalues --- 0.07524 0.07883 0.08065 0.08114 0.08250 Eigenvalues --- 0.08667 0.09117 0.09354 0.09820 0.10504 Eigenvalues --- 0.10756 0.12422 0.12672 0.13488 0.13598 Eigenvalues --- 0.14754 0.15993 0.16000 0.16001 0.16088 Eigenvalues --- 0.16540 0.16969 0.22002 0.22297 0.24330 Eigenvalues --- 0.26529 0.33177 0.33618 0.33927 0.33968 Eigenvalues --- 0.36325 0.41035 0.44147 0.45411 0.46013 Eigenvalues --- 0.54851 0.633811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54234195D-05. Quartic linear search produced a step of 0.95767. Iteration 1 RMS(Cart)= 0.01615451 RMS(Int)= 0.00028580 Iteration 2 RMS(Cart)= 0.00019425 RMS(Int)= 0.00024516 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92708 -0.00018 -0.00124 -0.00215 -0.00331 4.92377 R2 5.10052 -0.00017 -0.00367 -0.00195 -0.00563 5.09489 R3 5.13586 -0.00018 0.00018 -0.00133 -0.00115 5.13471 R4 4.92348 -0.00021 -0.00101 -0.00247 -0.00341 4.92007 R5 3.95203 -0.00044 0.01306 -0.00006 0.01299 3.96502 R6 5.17721 0.00051 -0.00235 0.00664 0.00445 5.18165 R7 4.86794 0.00004 0.00153 -0.00008 0.00160 4.86953 R8 4.91520 0.00018 -0.01008 0.00040 -0.00986 4.90534 R9 4.89886 0.00018 -0.01095 0.00028 -0.01085 4.88801 R10 4.60580 -0.00014 0.00198 -0.00029 0.00169 4.60750 R11 4.82781 -0.00011 0.00552 -0.00060 0.00488 4.83269 R12 4.82263 -0.00014 0.00400 -0.00088 0.00309 4.82571 R13 4.61382 -0.00028 0.00262 -0.00139 0.00124 4.61505 R14 4.63291 -0.00034 0.00352 -0.00144 0.00212 4.63503 R15 4.82516 -0.00022 0.00354 -0.00173 0.00176 4.82693 R16 4.81875 -0.00012 0.00153 -0.00108 0.00039 4.81914 R17 4.62404 -0.00014 0.00195 0.00004 0.00202 4.62606 R18 4.83884 -0.00015 0.00097 -0.00098 0.00006 4.83891 R19 4.80325 -0.00025 -0.00258 -0.00275 -0.00532 4.79793 R20 4.55457 -0.00028 0.00202 -0.00159 0.00063 4.55520 R21 4.54766 -0.00033 -0.00135 -0.00239 -0.00403 4.54364 R22 4.56213 -0.00036 0.00252 -0.00184 0.00039 4.56252 R23 4.55944 -0.00033 0.00351 -0.00191 0.00181 4.56125 R24 4.80384 -0.00019 -0.00176 -0.00216 -0.00390 4.79994 R25 4.83682 -0.00021 -0.00028 -0.00163 -0.00185 4.83496 R26 2.57266 -0.00067 -0.00162 -0.00060 -0.00222 2.57044 R27 2.57408 -0.00086 -0.00142 -0.00081 -0.00223 2.57184 R28 2.65248 0.00024 0.00070 0.00023 0.00093 2.65341 R29 2.05223 0.00015 0.00046 0.00017 0.00063 2.05286 R30 2.65205 0.00034 0.00067 0.00037 0.00104 2.65309 R31 2.05198 0.00015 0.00047 0.00017 0.00064 2.05262 R32 2.66082 -0.00014 -0.00023 -0.00002 -0.00026 2.66056 R33 2.05121 0.00005 0.00011 0.00003 0.00015 2.05135 R34 2.66135 -0.00023 -0.00026 -0.00015 -0.00042 2.66093 R35 2.05124 0.00005 0.00012 0.00003 0.00015 2.05139 R36 2.05280 0.00016 0.00048 0.00017 0.00065 2.05345 A1 1.39639 -0.00005 0.00158 0.00005 0.00161 1.39801 A2 2.51187 0.00008 0.01255 0.00311 0.01509 2.52696 A3 1.38859 -0.00006 0.00060 -0.00017 0.00040 1.38900 A4 2.37492 -0.00003 -0.01564 -0.00350 -0.01911 2.35581 A5 2.36686 -0.00004 -0.01660 -0.00380 -0.02035 2.34651 A6 2.51018 0.00007 0.01222 0.00290 0.01449 2.52467 A7 1.45284 -0.00013 0.00567 -0.00028 0.00544 1.45828 A8 1.41685 -0.00020 -0.00013 -0.00169 -0.00189 1.41495 A9 2.06530 -0.00001 -0.00307 -0.00092 -0.00402 2.06128 A10 2.05969 0.00000 -0.00360 -0.00096 -0.00459 2.05510 A11 1.74697 -0.00007 -0.00369 -0.00099 -0.00474 1.74224 A12 1.53014 -0.00007 -0.00523 -0.00141 -0.00677 1.52338 A13 1.75213 -0.00005 -0.00312 -0.00070 -0.00387 1.74826 A14 2.10776 0.00010 -0.00484 0.00020 -0.00468 2.10307 A15 2.10902 0.00007 -0.00410 0.00003 -0.00412 2.10489 A16 1.74275 -0.00004 -0.00264 -0.00075 -0.00347 1.73928 A17 1.52241 -0.00006 -0.00537 -0.00146 -0.00696 1.51545 A18 1.73789 -0.00006 -0.00317 -0.00100 -0.00425 1.73364 A19 2.15568 0.00013 0.00123 0.00148 0.00275 2.15843 A20 2.09855 0.00006 0.00159 0.00039 0.00201 2.10056 A21 1.61512 0.00007 0.00521 0.00147 0.00681 1.62194 A22 1.77262 0.00001 0.00304 0.00045 0.00354 1.77616 A23 1.78132 0.00003 0.00289 0.00069 0.00363 1.78495 A24 2.13940 0.00004 0.00052 0.00022 0.00079 2.14020 A25 2.15754 0.00001 -0.00248 -0.00040 -0.00295 2.15459 A26 1.77927 0.00001 0.00089 0.00022 0.00112 1.78039 A27 1.75732 -0.00002 -0.00210 -0.00044 -0.00257 1.75475 A28 1.56428 -0.00002 -0.00038 -0.00020 -0.00058 1.56369 A29 2.14690 0.00008 0.00061 0.00059 0.00126 2.14815 A30 2.10633 0.00004 -0.00021 0.00016 -0.00007 2.10626 A31 1.80550 0.00004 0.00265 0.00096 0.00365 1.80915 A32 1.76458 0.00000 -0.00137 -0.00022 -0.00161 1.76297 A33 1.57836 0.00001 0.00069 0.00013 0.00083 1.57918 A34 2.13609 0.00004 -0.00009 0.00011 0.00008 2.13618 A35 2.09825 0.00002 -0.00139 -0.00019 -0.00160 2.09665 A36 1.79784 0.00003 0.00157 0.00075 0.00235 1.80019 A37 1.56007 0.00000 -0.00154 -0.00025 -0.00179 1.55828 A38 1.75888 -0.00002 -0.00200 -0.00043 -0.00246 1.75643 A39 2.14270 0.00006 0.00100 0.00045 0.00151 2.14421 A40 2.16476 0.00005 -0.00160 0.00006 -0.00160 2.16316 A41 1.78638 0.00003 0.00181 0.00048 0.00229 1.78867 A42 1.58048 0.00001 0.00122 0.00033 0.00155 1.58203 A43 1.76646 -0.00001 -0.00063 -0.00018 -0.00083 1.76563 A44 2.10318 0.00005 0.00163 0.00028 0.00195 2.10513 A45 2.15456 0.00015 0.00087 0.00162 0.00254 2.15710 A46 1.61533 0.00006 0.00542 0.00139 0.00694 1.62227 A47 1.77731 0.00003 0.00355 0.00068 0.00428 1.78159 A48 1.77620 0.00001 0.00242 0.00037 0.00285 1.77905 A49 2.09968 -0.00047 0.00295 -0.00096 0.00198 2.10166 A50 2.11024 0.00040 -0.00321 0.00081 -0.00241 2.10784 A51 2.07326 0.00007 0.00026 0.00016 0.00042 2.07369 A52 2.13414 0.00011 0.00036 0.00007 0.00044 2.13458 A53 2.02744 0.00015 0.00113 0.00067 0.00180 2.02924 A54 2.12161 -0.00026 -0.00150 -0.00074 -0.00224 2.11937 A55 2.13366 0.00013 0.00025 0.00013 0.00037 2.13404 A56 2.02851 0.00014 0.00088 0.00064 0.00152 2.03003 A57 2.12101 -0.00027 -0.00113 -0.00076 -0.00189 2.11912 A58 2.07498 -0.00013 -0.00067 -0.00020 -0.00087 2.07411 A59 2.09127 0.00007 0.00041 0.00006 0.00047 2.09174 A60 2.11693 0.00006 0.00027 0.00014 0.00040 2.11733 A61 2.07520 -0.00014 -0.00058 -0.00024 -0.00082 2.07438 A62 2.09173 0.00005 0.00039 0.00000 0.00038 2.09211 A63 2.11625 0.00009 0.00020 0.00024 0.00044 2.11669 A64 2.07512 -0.00005 0.00038 0.00008 0.00046 2.07558 A65 2.10428 0.00001 -0.00016 -0.00007 -0.00024 2.10404 A66 2.10379 0.00003 -0.00021 -0.00001 -0.00022 2.10357 D1 -0.65212 -0.00003 -0.00002 -0.00032 -0.00033 -0.65245 D2 0.55769 -0.00001 -0.00117 -0.00026 -0.00143 0.55625 D3 2.62874 0.00007 0.02521 0.00576 0.03162 2.66036 D4 -2.44464 0.00009 0.02405 0.00583 0.03052 -2.41413 D5 0.58534 0.00002 0.00343 0.00081 0.00432 0.58966 D6 -0.61817 0.00000 0.00239 0.00030 0.00274 -0.61543 D7 -2.42843 0.00011 0.02241 0.00548 0.02688 -2.40155 D8 2.65125 0.00009 0.02137 0.00497 0.02530 2.67655 D9 -0.58402 -0.00003 -0.00277 -0.00092 -0.00377 -0.58779 D10 0.60988 -0.00001 -0.00282 -0.00050 -0.00337 0.60651 D11 2.44044 -0.00010 -0.02063 -0.00507 -0.02469 2.41575 D12 -2.64885 -0.00008 -0.02069 -0.00464 -0.02430 -2.67315 D13 0.66009 0.00004 0.00072 0.00057 0.00129 0.66138 D14 -0.55787 0.00003 0.00067 0.00039 0.00107 -0.55680 D15 -2.63188 -0.00008 -0.02579 -0.00609 -0.03255 -2.66443 D16 2.43334 -0.00010 -0.02584 -0.00627 -0.03277 2.40057 D17 -0.89720 -0.00008 -0.02054 -0.00497 -0.02623 -0.92343 D18 2.24356 -0.00009 -0.02033 -0.00508 -0.02612 2.21744 D19 -2.45381 -0.00007 -0.01452 -0.00350 -0.01703 -2.47085 D20 0.68695 -0.00008 -0.01430 -0.00361 -0.01693 0.67002 D21 2.44109 0.00005 0.01250 0.00290 0.01440 2.45549 D22 -0.70133 0.00005 0.01272 0.00280 0.01451 -0.68683 D23 0.90179 0.00010 0.02051 0.00525 0.02649 0.92828 D24 -2.24064 0.00009 0.02072 0.00514 0.02660 -2.21404 D25 -0.56373 0.00003 0.00171 0.00054 0.00228 -0.56146 D26 0.56424 -0.00003 -0.00219 -0.00057 -0.00278 0.56146 D27 0.57747 -0.00001 -0.00198 -0.00022 -0.00223 0.57524 D28 -0.58904 -0.00002 0.00153 -0.00017 0.00140 -0.58764 D29 0.52468 -0.00006 0.00165 -0.00096 0.00074 0.52542 D30 -0.65331 -0.00011 -0.00035 -0.00171 -0.00211 -0.65542 D31 0.66090 0.00012 0.00122 0.00192 0.00320 0.66409 D32 -0.52052 0.00008 -0.00119 0.00123 0.00000 -0.52052 D33 -1.04499 0.00000 0.00073 0.00033 0.00103 -1.04395 D34 0.02649 0.00003 0.00243 0.00072 0.00316 0.02965 D35 0.01328 -0.00001 -0.00087 0.00003 -0.00084 0.01244 D36 1.08476 0.00002 0.00083 0.00042 0.00129 1.08605 D37 1.58899 0.00003 -0.00320 -0.00038 -0.00365 1.58534 D38 0.40633 0.00000 -0.00255 -0.00053 -0.00311 0.40322 D39 0.52299 0.00005 0.00103 0.00072 0.00174 0.52472 D40 -0.65968 0.00003 0.00168 0.00056 0.00228 -0.65740 D41 -1.59827 -0.00001 0.00229 0.00036 0.00272 -1.59555 D42 -0.40090 0.00003 0.00309 0.00096 0.00407 -0.39683 D43 -0.52909 -0.00006 -0.00186 -0.00097 -0.00282 -0.53191 D44 0.66827 -0.00002 -0.00106 -0.00036 -0.00146 0.66681 D45 -0.01330 0.00001 0.00087 -0.00003 0.00084 -0.01247 D46 -1.08392 -0.00001 -0.00044 -0.00030 -0.00078 -1.08470 D47 1.04497 0.00000 -0.00065 -0.00038 -0.00101 1.04395 D48 -0.02565 -0.00003 -0.00197 -0.00065 -0.00263 -0.02828 D49 1.03483 -0.00001 -0.00084 -0.00064 -0.00149 1.03335 D50 -0.03518 -0.00003 -0.00281 -0.00094 -0.00377 -0.03895 D51 -0.01325 0.00001 0.00087 -0.00003 0.00084 -0.01242 D52 -1.08327 -0.00001 -0.00110 -0.00032 -0.00145 -1.08472 D53 -1.56461 -0.00005 0.00038 -0.00068 -0.00031 -1.56491 D54 -0.44718 -0.00002 0.00197 -0.00023 0.00177 -0.44541 D55 -0.46306 -0.00003 -0.00462 -0.00120 -0.00588 -0.46894 D56 0.65437 -0.00001 -0.00302 -0.00074 -0.00381 0.65056 D57 1.56714 0.00011 -0.00129 0.00113 -0.00018 1.56695 D58 0.46131 0.00009 -0.00149 0.00094 -0.00058 0.46073 D59 0.45942 0.00005 0.00347 0.00124 0.00477 0.46419 D60 -0.64640 0.00003 0.00327 0.00105 0.00438 -0.64203 D61 0.01323 -0.00001 -0.00087 0.00003 -0.00083 0.01240 D62 1.08163 0.00003 0.00086 0.00047 0.00136 1.08299 D63 -1.03352 -0.00002 0.00141 0.00049 0.00188 -1.03164 D64 0.03488 0.00002 0.00313 0.00093 0.00407 0.03895 D65 -1.51539 -0.00002 -0.00028 0.00042 0.00005 -1.51534 D66 -0.39959 -0.00002 -0.00126 0.00013 -0.00117 -0.40076 D67 -0.41018 0.00002 0.00304 0.00082 0.00388 -0.40631 D68 0.70561 0.00002 0.00205 0.00054 0.00266 0.70827 D69 1.63906 0.00013 -0.00104 0.00138 0.00042 1.63948 D70 0.48446 0.00011 -0.00064 0.00132 0.00074 0.48520 D71 0.44220 -0.00001 -0.00342 -0.00076 -0.00422 0.43798 D72 -0.71240 -0.00003 -0.00302 -0.00082 -0.00390 -0.71630 D73 0.00096 -0.00003 0.00086 -0.00005 0.00082 0.00178 D74 1.06457 0.00002 0.00031 0.00006 0.00039 1.06496 D75 -1.06466 -0.00004 0.00066 -0.00012 0.00052 -1.06413 D76 -0.00105 0.00000 0.00011 -0.00001 0.00010 -0.00095 D77 -1.05984 0.00001 0.00077 0.00038 0.00117 -1.05866 D78 0.00351 0.00003 0.00028 0.00038 0.00065 0.00417 D79 0.00105 0.00000 -0.00011 0.00001 -0.00010 0.00095 D80 1.06440 0.00002 -0.00060 0.00001 -0.00062 1.06378 D81 1.07836 0.00003 0.00055 0.00039 0.00093 1.07929 D82 0.00567 0.00002 0.00091 0.00028 0.00119 0.00686 D83 0.00105 0.00000 -0.00011 0.00001 -0.00010 0.00095 D84 -1.07164 -0.00002 0.00026 -0.00010 0.00016 -1.07148 D85 -0.00962 -0.00003 -0.00125 -0.00054 -0.00181 -0.01143 D86 1.06121 0.00000 -0.00014 -0.00025 -0.00038 1.06083 D87 -1.07188 -0.00003 -0.00100 -0.00030 -0.00133 -1.07321 D88 -0.00105 0.00000 0.00011 -0.00001 0.00010 -0.00095 D89 -1.63540 -0.00016 0.00098 -0.00159 -0.00070 -1.63609 D90 -0.43439 0.00002 0.00371 0.00087 0.00462 -0.42977 D91 -0.49965 -0.00014 -0.00144 -0.00191 -0.00340 -0.50305 D92 0.70136 0.00003 0.00130 0.00055 0.00191 0.70327 D93 1.51576 -0.00003 0.00037 -0.00091 -0.00046 1.51530 D94 0.40984 -0.00002 -0.00304 -0.00092 -0.00398 0.40586 D95 0.39312 -0.00005 0.00062 -0.00090 -0.00024 0.39288 D96 -0.71281 -0.00004 -0.00278 -0.00091 -0.00376 -0.71657 D97 3.14079 0.00000 0.00020 -0.00011 0.00009 3.14088 D98 -0.00075 0.00000 0.00022 -0.00011 0.00011 -0.00064 D99 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D100 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D101 -3.14075 0.00001 -0.00019 0.00012 -0.00007 -3.14083 D102 0.00063 0.00001 -0.00020 0.00014 -0.00006 0.00056 D103 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 D104 3.14140 0.00000 0.00001 0.00003 0.00004 3.14144 D105 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D106 -3.14156 0.00000 -0.00005 -0.00003 -0.00008 3.14155 D107 3.14154 0.00000 -0.00003 -0.00002 -0.00005 3.14149 D108 -0.00002 0.00000 -0.00007 -0.00003 -0.00010 -0.00012 D109 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 D110 3.14151 0.00000 0.00001 0.00001 0.00001 3.14152 D111 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D112 0.00014 0.00000 0.00001 -0.00001 0.00001 0.00014 D113 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 D114 3.14150 0.00000 0.00013 0.00005 0.00018 -3.14151 D115 3.14152 0.00000 0.00006 0.00004 0.00010 -3.14157 D116 -0.00013 0.00000 0.00017 0.00007 0.00024 0.00011 D117 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D118 -3.14147 0.00000 -0.00012 -0.00004 -0.00017 3.14155 D119 -3.14150 0.00000 -0.00003 -0.00002 -0.00005 -3.14155 D120 0.00016 0.00000 -0.00014 -0.00005 -0.00019 -0.00004 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.085690 0.001800 NO RMS Displacement 0.016130 0.001200 NO Predicted change in Energy=-2.151170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 19:52:14 2008, MaxMem= 1009254400 cpu: 5.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.291793 -0.007048 0.058209 2 29 0 -0.061612 0.006851 6.246635 3 29 0 1.872232 0.000024 4.302711 4 29 0 -1.672851 0.001812 4.235661 5 29 0 0.108611 -1.683434 4.283954 6 29 0 1.367392 -1.207251 2.105516 7 29 0 -1.042892 -1.202326 2.072872 8 29 0 -1.058263 1.212005 2.076694 9 29 0 1.355208 1.197107 2.107070 10 29 0 0.104256 1.684719 4.285037 11 7 0 0.126005 -0.002137 -2.033424 12 6 0 1.240927 0.003711 -2.812594 13 6 0 -1.094717 -0.005580 -2.635121 14 6 0 1.176110 0.006314 -4.215218 15 1 0 2.193014 0.006217 -2.289495 16 6 0 -1.242273 -0.003363 -4.031297 17 1 0 -1.957030 -0.010369 -1.974648 18 6 0 -0.087227 0.002714 -4.836649 19 1 0 2.091693 0.011045 -4.798366 20 1 0 -2.235222 -0.006332 -4.470002 21 1 0 -0.169846 0.004519 -5.920141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.198524 0.000000 3 Cu 4.529198 2.742014 0.000000 4 Cu 4.616385 2.576846 3.545718 0.000000 5 Cu 4.549807 2.595795 2.438184 2.452752 0.000000 6 Cu 2.605545 4.545873 2.557351 3.904156 2.560639 7 Cu 2.696097 4.454808 3.862094 2.554300 2.538958 8 Cu 2.717172 4.453551 3.874513 2.550181 3.823239 9 Cu 2.603588 4.534323 2.553657 3.889572 3.819731 10 Cu 4.556679 2.586623 2.442182 2.448005 3.368156 11 N 2.098199 8.282189 6.572360 6.522064 6.537303 12 C 3.023654 9.152390 7.143257 7.626795 7.381707 13 C 3.029264 8.941646 7.545616 6.895065 7.220581 14 C 4.363986 10.534815 8.546329 8.918181 8.731021 15 H 3.021015 8.828865 6.600009 7.584365 7.099992 16 C 4.367772 10.345528 8.896957 8.278165 8.590165 17 H 3.031455 8.436966 7.353134 6.216819 6.799714 18 C 4.909521 11.083315 9.347053 9.209833 9.277223 19 H 5.179410 11.252945 9.103729 9.787008 9.449466 20 H 5.185605 10.934855 9.686677 8.723811 9.216180 21 H 5.996158 12.167257 10.424817 10.266418 10.346510 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410510 0.000000 8 Cu 3.425994 2.414383 0.000000 9 Cu 2.404390 3.392540 2.413707 0.000000 10 Cu 3.835273 3.813745 2.540017 2.558552 0.000000 11 N 4.485996 4.434911 4.446313 4.482501 6.539794 12 C 5.066579 5.526132 5.536369 5.063630 7.382017 13 C 5.475366 4.857992 4.866728 5.471468 7.223796 14 C 6.439022 6.776789 6.784856 6.435945 8.730421 15 H 4.633603 5.564343 5.575691 4.631406 7.099631 16 C 6.776442 6.223998 6.230452 6.772561 8.592100 17 H 5.397411 4.317271 4.326124 5.393453 6.804842 18 C 7.195387 7.078623 7.085169 7.191831 9.277445 19 H 7.047868 7.649301 7.657087 7.045154 9.447715 20 H 7.593317 6.757311 6.762308 7.589290 9.218651 21 H 8.260911 8.130618 8.136134 8.257370 10.346201 11 12 13 14 15 11 N 0.000000 12 C 1.360218 0.000000 13 C 1.360960 2.342395 0.000000 14 C 2.421367 1.404123 2.766497 0.000000 15 H 2.082827 1.086328 3.305869 2.177728 0.000000 16 C 2.421504 2.766146 1.403954 2.425386 3.851643 17 H 2.083880 3.305946 1.086200 3.851883 4.162002 18 C 2.811328 2.420908 2.421123 1.407910 3.418699 19 H 3.392493 2.160358 3.851379 1.085530 2.510920 20 H 3.392981 3.851066 2.160449 3.420857 4.935994 21 H 3.897966 3.412789 3.412748 2.172179 4.331823 16 17 18 19 20 16 C 0.000000 17 H 2.177323 0.000000 18 C 1.408105 3.418682 0.000000 19 H 3.421101 4.936193 2.179272 0.000000 20 H 1.085550 2.510816 2.179081 4.339391 0.000000 21 H 2.172071 4.331416 1.086638 2.524476 2.523648 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3208345 0.0890575 0.0870493 Leave Link 202 at Tue Jul 29 19:52:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.9089142512 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 19:52:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6745 LenP2D= 26258. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 19:52:57 2008, MaxMem= 1009254400 cpu: 25.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 19:53:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2359.29631463611 Leave Link 401 at Tue Jul 29 19:53:33 2008, MaxMem= 1009254400 cpu: 51.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06736167701 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06736167701 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.08D-04 MaxDP=4.41D-03 OVMax= 8.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2210.06768489236 Delta-E= -0.000323215349 Rises=F Damp=T DIIS: error= 7.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06768489236 IErMin= 2 ErrMin= 7.65D-04 ErrMax= 7.65D-04 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+01 0.204D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.56D-03 DE=-3.23D-04 OVMax= 3.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.40D-05 CP: 1.00D+00 2.14D+00 E= -2210.06801637070 Delta-E= -0.000331478338 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06801637070 IErMin= 3 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: -0.782D+00 0.150D+01 0.278D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.779D+00 0.150D+01 0.280D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=8.63D-04 DE=-3.31D-04 OVMax= 1.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 2.15D+00 4.23D-01 E= -2210.06804261975 Delta-E= -0.000026249054 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06804261975 IErMin= 4 ErrMin= 7.46D-05 ErrMax= 7.46D-05 EMaxC= 1.00D-01 BMatC= 9.65D-07 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D+00 0.678D+00 0.166D+00 0.511D+00 Coeff: -0.354D+00 0.678D+00 0.166D+00 0.511D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=2.48D-04 DE=-2.62D-05 OVMax= 7.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 2.16D+00 4.83D-01 8.65D-01 E= -2210.06804332841 Delta-E= -0.000000708656 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06804332841 IErMin= 5 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 9.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.132D+00 0.580D-01 0.417D+00 0.463D+00 Coeff: -0.701D-01 0.132D+00 0.580D-01 0.417D+00 0.463D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.42D-04 DE=-7.09D-07 OVMax= 6.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 2.16D+00 4.87D-01 1.04D+00 6.89D-01 E= -2210.06804374623 Delta-E= -0.000000417822 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06804374623 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-01-0.755D-01 0.436D-02 0.204D+00 0.382D+00 0.446D+00 Coeff: 0.386D-01-0.755D-01 0.436D-02 0.204D+00 0.382D+00 0.446D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=5.83D-05 DE=-4.18D-07 OVMax= 4.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 2.16D+00 5.02D-01 1.08D+00 9.49D-01 CP: 8.43D-01 E= -2210.06804393198 Delta-E= -0.000000185746 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06804393198 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 6.10D-09 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.430D-01-0.455D-02 0.185D-01 0.680D-01 0.196D+00 Coeff-Com: 0.743D+00 Coeff: 0.223D-01-0.430D-01-0.455D-02 0.185D-01 0.680D-01 0.196D+00 Coeff: 0.743D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.36D-05 DE=-1.86D-07 OVMax= 3.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 2.17D+00 5.15D-01 1.13D+00 9.86D-01 CP: 1.00D+00 1.20D+00 E= -2210.06804395852 Delta-E= -0.000000026545 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06804395852 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 6.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-02-0.181D-01-0.566D-02-0.403D-01-0.468D-01 0.485D-01 Coeff-Com: 0.633D+00 0.420D+00 Coeff: 0.958D-02-0.181D-01-0.566D-02-0.403D-01-0.468D-01 0.485D-01 Coeff: 0.633D+00 0.420D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=2.18D-05 DE=-2.65D-08 OVMax= 1.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 2.17D+00 5.19D-01 1.15D+00 1.04D+00 CP: 1.07D+00 1.45D+00 8.73D-01 E= -2210.06804397031 Delta-E= -0.000000011786 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06804397031 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 6.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-03 0.216D-02-0.358D-02-0.435D-01-0.707D-01-0.361D-01 Coeff-Com: 0.244D+00 0.296D+00 0.613D+00 Coeff: -0.947D-03 0.216D-02-0.358D-02-0.435D-01-0.707D-01-0.361D-01 Coeff: 0.244D+00 0.296D+00 0.613D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=1.56D-05 DE=-1.18D-08 OVMax= 1.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 2.17D+00 5.21D-01 1.16D+00 1.08D+00 CP: 1.14D+00 1.60D+00 1.06D+00 9.30D-01 E= -2210.06804397318 Delta-E= -0.000000002869 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06804397318 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 8.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.683D-02-0.111D-02-0.206D-01-0.397D-01-0.377D-01 Coeff-Com: 0.128D-02 0.944D-01 0.484D+00 0.516D+00 Coeff: -0.347D-02 0.683D-02-0.111D-02-0.206D-01-0.397D-01-0.377D-01 Coeff: 0.128D-02 0.944D-01 0.484D+00 0.516D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=5.52D-06 DE=-2.87D-09 OVMax= 5.15D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 2.17D+00 5.21D-01 1.17D+00 1.09D+00 CP: 1.18D+00 1.67D+00 1.08D+00 1.08D+00 8.36D-01 E= -2210.06804397365 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06804397365 IErMin=11 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.325D-02 0.941D-05-0.481D-02-0.108D-01-0.117D-01 Coeff-Com: -0.248D-01 0.127D-01 0.196D+00 0.321D+00 0.521D+00 Coeff: -0.167D-02 0.325D-02 0.941D-05-0.481D-02-0.108D-01-0.117D-01 Coeff: -0.248D-01 0.127D-01 0.196D+00 0.321D+00 0.521D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=1.09D-06 DE=-4.67D-10 OVMax= 4.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 2.17D+00 5.21D-01 1.17D+00 1.09D+00 CP: 1.17D+00 1.67D+00 1.09D+00 1.08D+00 7.99D-01 CP: 6.78D-01 E= -2210.06804397367 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06804397367 IErMin=12 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03 0.124D-02 0.204D-03-0.290D-03-0.158D-02-0.238D-02 Coeff-Com: -0.175D-01-0.632D-02 0.628D-01 0.158D+00 0.406D+00 0.401D+00 Coeff: -0.644D-03 0.124D-02 0.204D-03-0.290D-03-0.158D-02-0.238D-02 Coeff: -0.175D-01-0.632D-02 0.628D-01 0.158D+00 0.406D+00 0.401D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=5.27D-07 DE=-2.64D-11 OVMax= 2.10D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 2.17D+00 5.21D-01 1.17D+00 1.09D+00 CP: 1.17D+00 1.67D+00 1.10D+00 1.09D+00 7.92D-01 CP: 7.57D-01 6.49D-01 E= -2210.06804397370 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06804397370 IErMin=13 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.540D-04 0.138D-03 0.100D-02 0.159D-02 0.938D-03 Coeff-Com: -0.748D-02-0.103D-01-0.143D-01 0.239D-01 0.140D+00 0.272D+00 Coeff-Com: 0.592D+00 Coeff: -0.320D-04 0.540D-04 0.138D-03 0.100D-02 0.159D-02 0.938D-03 Coeff: -0.748D-02-0.103D-01-0.143D-01 0.239D-01 0.140D+00 0.272D+00 Coeff: 0.592D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=5.62D-07 DE=-2.64D-11 OVMax= 3.50D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 2.17D+00 5.21D-01 1.17D+00 1.09D+00 CP: 1.18D+00 1.68D+00 1.11D+00 1.10D+00 8.33D-01 CP: 7.63D-01 6.98D-01 7.90D-01 E= -2210.06804397367 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06804397370 IErMin=14 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-04-0.167D-03 0.705D-04 0.845D-03 0.148D-02 0.110D-02 Coeff-Com: -0.339D-02-0.719D-02-0.188D-01-0.516D-02 0.482D-01 0.139D+00 Coeff-Com: 0.397D+00 0.447D+00 Coeff: 0.837D-04-0.167D-03 0.705D-04 0.845D-03 0.148D-02 0.110D-02 Coeff: -0.339D-02-0.719D-02-0.188D-01-0.516D-02 0.482D-01 0.139D+00 Coeff: 0.397D+00 0.447D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=1.40D-07 DE= 3.00D-11 OVMax= 7.38D-07 SCF Done: E(RB+HF-LYP) = -2210.06804397 A.U. after 14 cycles Convg = 0.6230D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521194857716D+03 PE=-1.274139823099D+04 EE= 5.331226415053D+03 Leave Link 502 at Tue Jul 29 20:03:03 2008, MaxMem= 1009254400 cpu: 2193.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6745 LenP2D= 26258. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 20:03:24 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 20:03:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 20:06:11 2008, MaxMem= 1009254400 cpu: 575.8 (Enter /share/apps//g03/l716.exe) Dipole =-6.42188291D-02 7.84858444D-04-3.94646030D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000820745 -0.000064803 -0.000693755 2 29 -0.000842612 0.000027895 0.001064396 3 29 0.000182212 0.000110761 -0.000746906 4 29 0.000385424 -0.000298875 -0.000403501 5 29 0.000030865 0.000587595 -0.000543955 6 29 -0.000492573 0.000266809 0.000118375 7 29 0.000334579 0.000503910 0.000376635 8 29 0.000409889 -0.000316197 0.000284785 9 29 -0.000755793 -0.000337855 0.000030793 10 29 0.000424833 -0.000521979 -0.000522157 11 7 -0.000833054 0.000057278 0.001002385 12 6 0.000363368 -0.000002005 0.000115292 13 6 0.000015569 -0.000013111 -0.000021807 14 6 -0.000003851 -0.000001634 0.000087539 15 1 -0.000060745 0.000001474 -0.000030497 16 6 0.000021140 -0.000001264 -0.000034183 17 1 0.000046212 0.000004223 -0.000059183 18 6 -0.000057192 -0.000003253 -0.000156083 19 1 -0.000013275 -0.000001614 0.000030099 20 1 0.000012755 0.000000253 0.000043636 21 1 0.000011503 0.000002393 0.000058093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064396 RMS 0.000381052 Leave Link 716 at Tue Jul 29 20:06:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992851 RMS 0.000127180 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 Trust test= 1.57D+00 RLast= 1.15D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00109 0.01051 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02176 0.02208 0.02347 Eigenvalues --- 0.03014 0.03133 0.03811 0.05591 0.05942 Eigenvalues --- 0.06352 0.06585 0.06798 0.06850 0.06995 Eigenvalues --- 0.07538 0.07772 0.08042 0.08078 0.08187 Eigenvalues --- 0.08442 0.09130 0.09345 0.09762 0.10508 Eigenvalues --- 0.10889 0.12446 0.12708 0.13486 0.13559 Eigenvalues --- 0.14748 0.14828 0.16000 0.16000 0.16002 Eigenvalues --- 0.16157 0.18380 0.22000 0.22554 0.24281 Eigenvalues --- 0.26106 0.33177 0.33640 0.33968 0.34052 Eigenvalues --- 0.36670 0.41031 0.44167 0.45584 0.45997 Eigenvalues --- 0.54806 0.725091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.29611267D-05. Quartic linear search produced a step of 1.13551. Iteration 1 RMS(Cart)= 0.02200694 RMS(Int)= 0.00052030 Iteration 2 RMS(Cart)= 0.00037058 RMS(Int)= 0.00043489 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00043489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.92377 -0.00018 -0.00376 -0.00269 -0.00633 4.91744 R2 5.09489 -0.00011 -0.00639 -0.00260 -0.00902 5.08586 R3 5.13471 -0.00012 -0.00131 -0.00146 -0.00280 5.13191 R4 4.92007 -0.00022 -0.00388 -0.00323 -0.00698 4.91309 R5 3.96502 -0.00099 0.01475 -0.00134 0.01342 3.97844 R6 5.18165 0.00064 0.00505 0.01044 0.01575 5.19741 R7 4.86953 0.00002 0.00181 -0.00124 0.00081 4.87034 R8 4.90534 0.00023 -0.01119 -0.00001 -0.01150 4.89385 R9 4.88801 0.00023 -0.01232 -0.00025 -0.01286 4.87515 R10 4.60750 -0.00017 0.00192 -0.00028 0.00167 4.60917 R11 4.83269 -0.00013 0.00554 -0.00035 0.00512 4.83782 R12 4.82571 -0.00014 0.00350 -0.00068 0.00278 4.82849 R13 4.61505 -0.00030 0.00140 -0.00134 0.00008 4.61513 R14 4.63503 -0.00035 0.00240 -0.00134 0.00113 4.63616 R15 4.82693 -0.00022 0.00200 -0.00169 0.00023 4.82716 R16 4.81914 -0.00010 0.00045 -0.00103 -0.00068 4.81846 R17 4.62606 -0.00016 0.00229 0.00018 0.00254 4.62860 R18 4.83891 -0.00014 0.00007 -0.00094 -0.00074 4.83817 R19 4.79793 -0.00025 -0.00604 -0.00340 -0.00944 4.78849 R20 4.55520 -0.00026 0.00072 -0.00139 -0.00032 4.55488 R21 4.54364 -0.00026 -0.00457 -0.00239 -0.00747 4.53617 R22 4.56252 -0.00032 0.00044 -0.00151 -0.00155 4.56097 R23 4.56125 -0.00032 0.00206 -0.00171 0.00071 4.56196 R24 4.79994 -0.00019 -0.00443 -0.00275 -0.00717 4.79277 R25 4.83496 -0.00019 -0.00211 -0.00173 -0.00371 4.83125 R26 2.57044 0.00012 -0.00252 -0.00020 -0.00272 2.56772 R27 2.57184 -0.00004 -0.00254 -0.00039 -0.00293 2.56892 R28 2.65341 -0.00005 0.00105 0.00008 0.00113 2.65454 R29 2.05286 -0.00007 0.00071 0.00004 0.00076 2.05362 R30 2.65309 0.00002 0.00118 0.00020 0.00138 2.65447 R31 2.05262 -0.00007 0.00073 0.00003 0.00077 2.05339 R32 2.66056 0.00007 -0.00029 0.00002 -0.00027 2.66029 R33 2.05135 -0.00003 0.00016 0.00001 0.00017 2.05153 R34 2.66093 0.00002 -0.00047 -0.00008 -0.00055 2.66038 R35 2.05139 -0.00003 0.00017 0.00000 0.00018 2.05157 R36 2.05345 -0.00006 0.00074 0.00005 0.00079 2.05424 A1 1.39801 -0.00005 0.00183 0.00037 0.00216 1.40017 A2 2.52696 0.00006 0.01714 0.00440 0.02038 2.54734 A3 1.38900 -0.00006 0.00046 0.00000 0.00042 1.38941 A4 2.35581 -0.00001 -0.02170 -0.00546 -0.02695 2.32886 A5 2.34651 -0.00003 -0.02310 -0.00593 -0.02879 2.31772 A6 2.52467 0.00006 0.01646 0.00408 0.01924 2.54392 A7 1.45828 -0.00016 0.00618 -0.00005 0.00622 1.46450 A8 1.41495 -0.00023 -0.00215 -0.00226 -0.00455 1.41041 A9 2.06128 0.00000 -0.00456 -0.00162 -0.00622 2.05506 A10 2.05510 0.00000 -0.00521 -0.00174 -0.00700 2.04810 A11 1.74224 -0.00005 -0.00538 -0.00139 -0.00687 1.73537 A12 1.52338 -0.00007 -0.00769 -0.00224 -0.01014 1.51323 A13 1.74826 -0.00003 -0.00440 -0.00100 -0.00550 1.74276 A14 2.10307 0.00013 -0.00532 0.00022 -0.00519 2.09788 A15 2.10489 0.00010 -0.00468 0.00006 -0.00472 2.10018 A16 1.73928 -0.00004 -0.00394 -0.00111 -0.00519 1.73409 A17 1.51545 -0.00006 -0.00790 -0.00231 -0.01045 1.50500 A18 1.73364 -0.00006 -0.00483 -0.00147 -0.00644 1.72720 A19 2.15843 0.00016 0.00312 0.00236 0.00556 2.16399 A20 2.10056 0.00006 0.00228 0.00038 0.00273 2.10329 A21 1.62194 0.00007 0.00773 0.00233 0.01028 1.63222 A22 1.77616 0.00001 0.00402 0.00081 0.00492 1.78108 A23 1.78495 0.00004 0.00412 0.00117 0.00538 1.79034 A24 2.14020 0.00003 0.00090 0.00014 0.00114 2.14134 A25 2.15459 0.00002 -0.00335 -0.00081 -0.00427 2.15032 A26 1.78039 0.00000 0.00127 0.00029 0.00156 1.78194 A27 1.75475 -0.00003 -0.00292 -0.00081 -0.00377 1.75098 A28 1.56369 -0.00002 -0.00066 -0.00033 -0.00099 1.56270 A29 2.14815 0.00007 0.00143 0.00068 0.00221 2.15036 A30 2.10626 0.00003 -0.00008 0.00006 -0.00003 2.10623 A31 1.80915 0.00004 0.00414 0.00143 0.00564 1.81479 A32 1.76297 -0.00001 -0.00183 -0.00046 -0.00233 1.76064 A33 1.57918 0.00001 0.00094 0.00026 0.00120 1.58038 A34 2.13618 0.00003 0.00010 0.00000 0.00020 2.13638 A35 2.09665 0.00001 -0.00182 -0.00046 -0.00231 2.09434 A36 1.80019 0.00003 0.00267 0.00107 0.00382 1.80401 A37 1.55828 0.00000 -0.00204 -0.00045 -0.00249 1.55579 A38 1.75643 -0.00002 -0.00279 -0.00079 -0.00363 1.75279 A39 2.14421 0.00005 0.00171 0.00047 0.00228 2.14649 A40 2.16316 0.00005 -0.00182 -0.00018 -0.00212 2.16104 A41 1.78867 0.00002 0.00260 0.00069 0.00329 1.79196 A42 1.58203 0.00001 0.00176 0.00052 0.00228 1.58431 A43 1.76563 -0.00002 -0.00094 -0.00039 -0.00137 1.76426 A44 2.10513 0.00005 0.00221 0.00032 0.00258 2.10771 A45 2.15710 0.00018 0.00288 0.00249 0.00545 2.16255 A46 1.62227 0.00006 0.00788 0.00222 0.01033 1.63259 A47 1.78159 0.00002 0.00486 0.00114 0.00609 1.78769 A48 1.77905 0.00001 0.00323 0.00074 0.00407 1.78311 A49 2.10166 -0.00052 0.00225 -0.00097 0.00128 2.10294 A50 2.10784 0.00047 -0.00273 0.00089 -0.00184 2.10599 A51 2.07369 0.00005 0.00048 0.00008 0.00056 2.07425 A52 2.13458 -0.00006 0.00050 -0.00001 0.00048 2.13506 A53 2.02924 0.00003 0.00205 0.00030 0.00235 2.03159 A54 2.11937 0.00003 -0.00254 -0.00029 -0.00283 2.11653 A55 2.13404 -0.00003 0.00042 0.00006 0.00048 2.13452 A56 2.03003 0.00003 0.00172 0.00030 0.00202 2.03205 A57 2.11912 -0.00001 -0.00215 -0.00036 -0.00250 2.11662 A58 2.07411 0.00004 -0.00099 -0.00003 -0.00102 2.07309 A59 2.09174 -0.00004 0.00053 -0.00001 0.00053 2.09227 A60 2.11733 0.00000 0.00046 0.00004 0.00050 2.11783 A61 2.07438 0.00003 -0.00093 -0.00009 -0.00102 2.07336 A62 2.09211 -0.00005 0.00044 -0.00005 0.00038 2.09249 A63 2.11669 0.00002 0.00050 0.00014 0.00064 2.11733 A64 2.07558 -0.00004 0.00052 0.00000 0.00052 2.07610 A65 2.10404 0.00001 -0.00027 -0.00003 -0.00030 2.10374 A66 2.10357 0.00003 -0.00025 0.00003 -0.00022 2.10335 D1 -0.65245 -0.00004 -0.00038 -0.00038 -0.00072 -0.65317 D2 0.55625 -0.00003 -0.00163 -0.00056 -0.00219 0.55406 D3 2.66036 0.00006 0.03590 0.00913 0.04609 2.70645 D4 -2.41413 0.00006 0.03465 0.00895 0.04463 -2.36950 D5 0.58966 0.00000 0.00491 0.00124 0.00632 0.59598 D6 -0.61543 -0.00001 0.00311 0.00062 0.00384 -0.61159 D7 -2.40155 0.00008 0.03052 0.00797 0.03667 -2.36488 D8 2.67655 0.00008 0.02873 0.00735 0.03419 2.71074 D9 -0.58779 -0.00002 -0.00428 -0.00132 -0.00575 -0.59354 D10 0.60651 0.00000 -0.00383 -0.00094 -0.00487 0.60164 D11 2.41575 -0.00008 -0.02804 -0.00728 -0.03350 2.38225 D12 -2.67315 -0.00006 -0.02759 -0.00690 -0.03261 -2.70576 D13 0.66138 0.00005 0.00147 0.00076 0.00221 0.66360 D14 -0.55680 0.00005 0.00122 0.00067 0.00190 -0.55490 D15 -2.66443 -0.00007 -0.03696 -0.00960 -0.04766 -2.71209 D16 2.40057 -0.00008 -0.03721 -0.00969 -0.04797 2.35260 D17 -0.92343 -0.00008 -0.02978 -0.00788 -0.03885 -0.96227 D18 2.21744 -0.00009 -0.02966 -0.00799 -0.03884 2.17860 D19 -2.47085 -0.00007 -0.01934 -0.00496 -0.02253 -2.49338 D20 0.67002 -0.00007 -0.01922 -0.00508 -0.02253 0.64749 D21 2.45549 0.00004 0.01635 0.00403 0.01858 2.47407 D22 -0.68683 0.00004 0.01647 0.00392 0.01859 -0.66824 D23 0.92828 0.00010 0.03008 0.00825 0.03954 0.96782 D24 -2.21404 0.00010 0.03020 0.00813 0.03955 -2.17449 D25 -0.56146 0.00002 0.00258 0.00080 0.00342 -0.55804 D26 0.56146 -0.00002 -0.00316 -0.00085 -0.00403 0.55744 D27 0.57524 0.00000 -0.00253 -0.00027 -0.00286 0.57238 D28 -0.58764 -0.00004 0.00159 -0.00031 0.00134 -0.58630 D29 0.52542 -0.00008 0.00084 -0.00172 -0.00080 0.52462 D30 -0.65542 -0.00014 -0.00240 -0.00294 -0.00543 -0.66086 D31 0.66409 0.00015 0.00363 0.00328 0.00702 0.67111 D32 -0.52052 0.00010 0.00000 0.00210 0.00202 -0.51850 D33 -1.04395 0.00000 0.00117 0.00055 0.00168 -1.04227 D34 0.02965 0.00003 0.00359 0.00119 0.00478 0.03444 D35 0.01244 0.00000 -0.00095 0.00008 -0.00086 0.01159 D36 1.08605 0.00003 0.00146 0.00072 0.00225 1.08830 D37 1.58534 0.00005 -0.00415 -0.00090 -0.00516 1.58018 D38 0.40322 0.00001 -0.00353 -0.00097 -0.00453 0.39869 D39 0.52472 0.00007 0.00197 0.00102 0.00297 0.52769 D40 -0.65740 0.00003 0.00259 0.00095 0.00360 -0.65380 D41 -1.59555 -0.00003 0.00308 0.00076 0.00394 -1.59161 D42 -0.39683 0.00002 0.00462 0.00155 0.00620 -0.39063 D43 -0.53191 -0.00008 -0.00320 -0.00140 -0.00457 -0.53648 D44 0.66681 -0.00002 -0.00166 -0.00060 -0.00231 0.66450 D45 -0.01247 0.00000 0.00095 -0.00007 0.00086 -0.01161 D46 -1.08470 -0.00003 -0.00088 -0.00058 -0.00154 -1.08624 D47 1.04395 0.00000 -0.00115 -0.00060 -0.00172 1.04224 D48 -0.02828 -0.00003 -0.00299 -0.00110 -0.00411 -0.03239 D49 1.03335 -0.00002 -0.00169 -0.00100 -0.00269 1.03066 D50 -0.03895 -0.00004 -0.00428 -0.00152 -0.00585 -0.04481 D51 -0.01242 0.00000 0.00095 -0.00007 0.00086 -0.01156 D52 -1.08472 -0.00002 -0.00165 -0.00059 -0.00230 -1.08702 D53 -1.56491 -0.00006 -0.00035 -0.00108 -0.00143 -1.56634 D54 -0.44541 -0.00004 0.00200 -0.00041 0.00164 -0.44377 D55 -0.46894 -0.00002 -0.00668 -0.00185 -0.00866 -0.47760 D56 0.65056 0.00000 -0.00433 -0.00118 -0.00559 0.64497 D57 1.56695 0.00012 -0.00021 0.00157 0.00134 1.56830 D58 0.46073 0.00011 -0.00065 0.00140 0.00070 0.46144 D59 0.46419 0.00005 0.00542 0.00183 0.00738 0.47157 D60 -0.64203 0.00004 0.00497 0.00167 0.00674 -0.63529 D61 0.01240 0.00000 -0.00095 0.00008 -0.00085 0.01155 D62 1.08299 0.00004 0.00154 0.00073 0.00233 1.08531 D63 -1.03164 -0.00001 0.00214 0.00082 0.00295 -1.02869 D64 0.03895 0.00003 0.00463 0.00148 0.00613 0.04508 D65 -1.51534 0.00001 0.00005 0.00114 0.00102 -1.51432 D66 -0.40076 -0.00001 -0.00133 0.00053 -0.00087 -0.40164 D67 -0.40631 0.00004 0.00440 0.00149 0.00592 -0.40038 D68 0.70827 0.00002 0.00302 0.00089 0.00403 0.71230 D69 1.63948 0.00016 0.00048 0.00214 0.00276 1.64224 D70 0.48520 0.00014 0.00084 0.00218 0.00312 0.48832 D71 0.43798 -0.00002 -0.00479 -0.00138 -0.00625 0.43174 D72 -0.71630 -0.00004 -0.00443 -0.00134 -0.00589 -0.72219 D73 0.00178 -0.00003 0.00093 -0.00003 0.00092 0.00270 D74 1.06496 0.00001 0.00045 0.00002 0.00052 1.06548 D75 -1.06413 -0.00004 0.00060 -0.00008 0.00049 -1.06365 D76 -0.00095 0.00000 0.00011 -0.00003 0.00008 -0.00087 D77 -1.05866 0.00001 0.00133 0.00057 0.00196 -1.05670 D78 0.00417 0.00004 0.00074 0.00047 0.00120 0.00537 D79 0.00095 0.00000 -0.00011 0.00003 -0.00009 0.00087 D80 1.06378 0.00002 -0.00070 -0.00007 -0.00084 1.06294 D81 1.07929 0.00003 0.00106 0.00054 0.00158 1.08087 D82 0.00686 0.00001 0.00135 0.00039 0.00172 0.00858 D83 0.00095 0.00000 -0.00011 0.00003 -0.00009 0.00086 D84 -1.07148 -0.00002 0.00018 -0.00012 0.00006 -1.07142 D85 -0.01143 -0.00003 -0.00205 -0.00076 -0.00286 -0.01429 D86 1.06083 -0.00001 -0.00043 -0.00041 -0.00082 1.06001 D87 -1.07321 -0.00002 -0.00152 -0.00038 -0.00195 -1.07516 D88 -0.00095 0.00000 0.00011 -0.00003 0.00008 -0.00087 D89 -1.63609 -0.00018 -0.00079 -0.00234 -0.00328 -1.63937 D90 -0.42977 0.00002 0.00524 0.00158 0.00690 -0.42287 D91 -0.50305 -0.00017 -0.00386 -0.00305 -0.00701 -0.51006 D92 0.70327 0.00004 0.00217 0.00087 0.00317 0.70644 D93 1.51530 -0.00006 -0.00052 -0.00168 -0.00205 1.51326 D94 0.40586 -0.00004 -0.00452 -0.00156 -0.00612 0.39974 D95 0.39288 -0.00006 -0.00027 -0.00153 -0.00172 0.39116 D96 -0.71657 -0.00005 -0.00426 -0.00141 -0.00579 -0.72236 D97 3.14088 -0.00001 0.00010 -0.00012 -0.00001 3.14086 D98 -0.00064 -0.00001 0.00013 -0.00011 0.00002 -0.00063 D99 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D100 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D101 -3.14083 0.00001 -0.00008 0.00012 0.00003 -3.14079 D102 0.00056 0.00001 -0.00007 0.00013 0.00006 0.00062 D103 0.00005 0.00000 0.00004 0.00000 0.00004 0.00009 D104 3.14144 0.00000 0.00005 0.00002 0.00006 3.14150 D105 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00005 D106 3.14155 0.00000 -0.00009 -0.00001 -0.00010 3.14145 D107 3.14149 0.00000 -0.00005 -0.00001 -0.00006 3.14143 D108 -0.00012 0.00000 -0.00011 -0.00001 -0.00013 -0.00025 D109 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00009 D110 3.14152 0.00000 0.00002 0.00001 0.00002 3.14154 D111 -3.14145 0.00000 -0.00003 -0.00002 -0.00004 -3.14149 D112 0.00014 0.00000 0.00001 -0.00001 0.00000 0.00014 D113 0.00001 0.00000 0.00005 0.00000 0.00005 0.00006 D114 -3.14151 0.00000 0.00021 0.00002 0.00022 -3.14128 D115 -3.14157 0.00000 0.00011 0.00001 0.00012 -3.14145 D116 0.00011 0.00000 0.00027 0.00002 0.00030 0.00040 D117 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D118 3.14155 0.00000 -0.00019 -0.00002 -0.00020 3.14135 D119 -3.14155 0.00000 -0.00006 -0.00001 -0.00007 3.14157 D120 -0.00004 0.00000 -0.00022 -0.00002 -0.00024 -0.00028 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.122912 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-2.775235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 20:06:36 2008, MaxMem= 1009254400 cpu: 9.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.352874 -0.009070 0.062582 2 29 0 -0.126654 0.008293 6.235958 3 29 0 1.860418 -0.000513 4.334408 4 29 0 -1.700939 0.003084 4.195386 5 29 0 0.087303 -1.674445 4.279118 6 29 0 1.391287 -1.207317 2.125912 7 29 0 -1.017803 -1.200869 2.048553 8 29 0 -1.034594 1.212633 2.051893 9 29 0 1.378233 1.193086 2.127264 10 29 0 0.085758 1.676392 4.279486 11 7 0 0.152974 -0.002925 -2.033196 12 6 0 1.253101 0.003928 -2.830660 13 6 0 -1.076883 -0.006578 -2.612365 14 6 0 1.164704 0.007348 -4.232591 15 1 0 2.215624 0.006568 -2.326159 16 6 0 -1.250077 -0.003625 -4.006329 17 1 0 -1.928959 -0.012126 -1.938091 18 6 0 -0.109371 0.003470 -4.831362 19 1 0 2.070126 0.012967 -4.831552 20 1 0 -2.250819 -0.006779 -4.427192 21 1 0 -0.210993 0.005675 -5.913656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.191996 0.000000 3 Cu 4.530040 2.750350 0.000000 4 Cu 4.615015 2.577272 3.564071 0.000000 5 Cu 4.541275 2.589712 2.439066 2.453349 0.000000 6 Cu 2.602197 4.546903 2.560062 3.912755 2.560249 7 Cu 2.691323 4.448661 3.866542 2.554422 2.533960 8 Cu 2.715692 4.447605 3.881069 2.549821 3.815023 9 Cu 2.599894 4.533188 2.555126 3.895451 3.810474 10 Cu 4.549111 2.579817 2.442222 2.449350 3.350838 11 N 2.105299 8.273888 6.592553 6.498635 6.530206 12 C 3.030087 9.171004 7.190762 7.621790 7.397632 13 C 3.033077 8.899212 7.542244 6.836301 7.185377 14 C 4.371253 10.547897 8.595206 8.901839 8.742907 15 H 3.029219 8.876718 6.670036 7.607235 7.140395 16 C 4.373273 10.303720 8.901858 8.214100 8.557386 17 H 3.034710 8.370412 7.328285 6.137733 6.744057 18 C 4.915742 11.067334 9.375043 9.165984 9.265793 19 H 5.186713 11.283423 9.168369 9.782977 9.475403 20 H 5.190115 10.872675 9.678220 8.640099 9.167756 21 H 6.002798 12.149907 10.455315 10.218252 10.334623 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410340 0.000000 8 Cu 3.427322 2.413563 0.000000 9 Cu 2.400440 3.387950 2.414084 0.000000 10 Cu 3.828586 3.804411 2.536224 2.556587 0.000000 11 N 4.503572 4.412081 4.424460 4.499013 6.532578 12 C 5.104294 5.515003 5.525744 5.100075 7.396892 13 C 5.475848 4.811858 4.821159 5.470912 7.189001 14 C 6.477447 6.758395 6.766415 6.472969 8.741012 15 H 4.687642 5.572347 5.584430 4.684231 7.138571 16 C 6.784546 6.176482 6.182861 6.779460 8.559301 17 H 5.382252 4.258713 4.268477 5.377468 6.750440 18 C 7.219532 7.043359 7.049632 7.214612 9.265220 19 H 7.096212 7.638360 7.645934 7.092004 9.471838 20 H 7.592720 6.699362 6.704082 7.587528 9.170545 21 H 8.286936 8.093421 8.098459 8.282027 10.333417 11 12 13 14 15 11 N 0.000000 12 C 1.358777 0.000000 13 C 1.359412 2.340212 0.000000 14 C 2.420960 1.404719 2.765871 0.000000 15 H 2.083372 1.086728 3.304949 2.176905 0.000000 16 C 2.421117 2.765530 1.404685 2.425384 3.851513 17 H 2.084125 3.304913 1.086605 3.851736 4.162753 18 C 2.810445 2.420565 2.420770 1.407767 3.417843 19 H 3.392126 2.161291 3.850823 1.085621 2.509623 20 H 3.392559 3.850517 2.161416 3.421092 4.935953 21 H 3.897502 3.412981 3.412981 2.172216 4.331120 16 17 18 19 20 16 C 0.000000 17 H 2.176824 0.000000 18 C 1.407814 3.417918 0.000000 19 H 3.421259 4.936135 2.179517 0.000000 20 H 1.085643 2.509830 2.179280 4.339869 0.000000 21 H 2.172023 4.330918 1.087057 2.524778 2.524009 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3202872 0.0893159 0.0871231 Leave Link 202 at Tue Jul 29 20:06:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.5318395933 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 20:06:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6744 LenP2D= 26263. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 20:07:16 2008, MaxMem= 1009254400 cpu: 23.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 20:07:31 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.04367328096 Leave Link 401 at Tue Jul 29 20:07:56 2008, MaxMem= 1009254400 cpu: 52.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06683624484 DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06683624484 IErMin= 1 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 6.98D-04 BMatP= 6.98D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 GapD= 0.054 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.29D-04 MaxDP=6.45D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-04 CP: 1.00D+00 E= -2210.06742845537 Delta-E= -0.000592210521 Rises=F Damp=T DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06742845537 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 6.98D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.104D+01 0.204D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.203D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=3.68D-03 DE=-5.92D-04 OVMax= 5.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.32D-05 CP: 1.00D+00 2.13D+00 E= -2210.06804236086 Delta-E= -0.000613905495 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06804236086 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.764D+00 0.147D+01 0.294D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.762D+00 0.147D+01 0.295D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.53D-03 DE=-6.14D-04 OVMax= 1.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 2.15D+00 4.56D-01 E= -2210.06808628997 Delta-E= -0.000043929109 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06808628997 IErMin= 4 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 6.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D+00 0.655D+00 0.175D+00 0.512D+00 Coeff: -0.342D+00 0.655D+00 0.175D+00 0.512D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.62D-04 DE=-4.39D-05 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 2.16D+00 5.18D-01 9.01D-01 E= -2210.06808780577 Delta-E= -0.000001515799 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06808780577 IErMin= 5 ErrMin= 7.59D-05 ErrMax= 7.59D-05 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.827D-01 0.532D-01 0.397D+00 0.512D+00 Coeff: -0.443D-01 0.827D-01 0.532D-01 0.397D+00 0.512D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=1.93D-04 DE=-1.52D-06 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.55D-06 CP: 1.00D+00 2.16D+00 5.28D-01 1.07D+00 8.46D-01 E= -2210.06808841014 Delta-E= -0.000000604372 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06808841014 IErMin= 6 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01-0.864D-01 0.268D-02 0.202D+00 0.436D+00 0.402D+00 Coeff: 0.442D-01-0.864D-01 0.268D-02 0.202D+00 0.436D+00 0.402D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=1.03D-04 DE=-6.04D-07 OVMax= 6.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 2.16D+00 5.47D-01 1.12D+00 1.08D+00 CP: 7.01D-01 E= -2210.06808881556 Delta-E= -0.000000405424 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06808881556 IErMin= 7 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.513D-01-0.627D-02 0.239D-01 0.984D-01 0.212D+00 Coeff-Com: 0.696D+00 Coeff: 0.266D-01-0.513D-01-0.627D-02 0.239D-01 0.984D-01 0.212D+00 Coeff: 0.696D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=5.14D-05 DE=-4.05D-07 OVMax= 5.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 2.16D+00 5.59D-01 1.17D+00 1.12D+00 CP: 8.65D-01 1.16D+00 E= -2210.06808887865 Delta-E= -0.000000063087 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06808887865 IErMin= 7 ErrMin= 6.56D-06 ErrMax= 7.45D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-02-0.185D-01-0.662D-02-0.459D-01-0.591D-01 0.514D-01 Coeff-Com: 0.583D+00 0.486D+00 Coeff: 0.980D-02-0.185D-01-0.662D-02-0.459D-01-0.591D-01 0.514D-01 Coeff: 0.583D+00 0.486D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=3.57D-05 DE=-6.31D-08 OVMax= 3.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.99D-07 CP: 1.00D+00 2.16D+00 5.66D-01 1.20D+00 1.19D+00 CP: 9.34D-01 1.40D+00 9.14D-01 E= -2210.06808890650 Delta-E= -0.000000027848 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06808890650 IErMin= 9 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.254D-02-0.330D-02-0.433D-01-0.775D-01-0.241D-01 Coeff-Com: 0.226D+00 0.310D+00 0.611D+00 Coeff: -0.114D-02 0.254D-02-0.330D-02-0.433D-01-0.775D-01-0.241D-01 Coeff: 0.226D+00 0.310D+00 0.611D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=1.93D-05 DE=-2.78D-08 OVMax= 1.74D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 2.16D+00 5.68D-01 1.21D+00 1.24D+00 CP: 9.87D-01 1.53D+00 1.05D+00 1.01D+00 E= -2210.06808891105 Delta-E= -0.000000004550 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06808891105 IErMin=10 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.691D-02-0.806D-03-0.205D-01-0.436D-01-0.297D-01 Coeff-Com: 0.102D-01 0.109D+00 0.497D+00 0.475D+00 Coeff: -0.351D-02 0.691D-02-0.806D-03-0.205D-01-0.436D-01-0.297D-01 Coeff: 0.102D-01 0.109D+00 0.497D+00 0.475D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=7.42D-06 DE=-4.55D-09 OVMax= 6.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 2.16D+00 5.68D-01 1.22D+00 1.25D+00 CP: 1.01D+00 1.58D+00 1.07D+00 1.12D+00 6.91D-01 E= -2210.06808891210 Delta-E= -0.000000001050 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06808891210 IErMin=11 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.373D-02 0.727D-04-0.560D-02-0.143D-01-0.121D-01 Coeff-Com: -0.251D-01 0.272D-01 0.228D+00 0.330D+00 0.470D+00 Coeff: -0.191D-02 0.373D-02 0.727D-04-0.560D-02-0.143D-01-0.121D-01 Coeff: -0.251D-01 0.272D-01 0.228D+00 0.330D+00 0.470D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.38D-06 DE=-1.05D-09 OVMax= 7.84D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 2.16D+00 5.68D-01 1.22D+00 1.25D+00 CP: 1.01D+00 1.58D+00 1.09D+00 1.11D+00 7.08D-01 CP: 6.57D-01 E= -2210.06808891228 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06808891228 IErMin=12 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-03 0.115D-02 0.216D-03-0.114D-03-0.134D-02-0.221D-02 Coeff-Com: -0.166D-01-0.237D-02 0.564D-01 0.138D+00 0.326D+00 0.501D+00 Coeff: -0.599D-03 0.115D-02 0.216D-03-0.114D-03-0.134D-02-0.221D-02 Coeff: -0.166D-01-0.237D-02 0.564D-01 0.138D+00 0.326D+00 0.501D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=9.78D-07 DE=-1.80D-10 OVMax= 2.93D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 2.16D+00 5.69D-01 1.22D+00 1.25D+00 CP: 1.01D+00 1.58D+00 1.10D+00 1.12D+00 7.00D-01 CP: 7.07D-01 7.46D-01 E= -2210.06808891226 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06808891228 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.126D-03 0.144D-03 0.947D-03 0.168D-02 0.423D-03 Coeff-Com: -0.768D-02-0.903D-02-0.631D-02 0.309D-01 0.133D+00 0.369D+00 Coeff-Com: 0.487D+00 Coeff: -0.694D-04 0.126D-03 0.144D-03 0.947D-03 0.168D-02 0.423D-03 Coeff: -0.768D-02-0.903D-02-0.631D-02 0.309D-01 0.133D+00 0.369D+00 Coeff: 0.487D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.43D-07 DE= 1.46D-11 OVMax= 3.27D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 2.16D+00 5.69D-01 1.22D+00 1.25D+00 CP: 1.01D+00 1.59D+00 1.10D+00 1.13D+00 7.28D-01 CP: 7.06D-01 8.16D-01 6.60D-01 E= -2210.06808891224 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.06808891228 IErMin=14 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-04-0.153D-03 0.728D-04 0.861D-03 0.167D-02 0.791D-03 Coeff-Com: -0.362D-02-0.732D-02-0.167D-01-0.306D-02 0.467D-01 0.193D+00 Coeff-Com: 0.371D+00 0.417D+00 Coeff: 0.763D-04-0.153D-03 0.728D-04 0.861D-03 0.167D-02 0.791D-03 Coeff: -0.362D-02-0.732D-02-0.167D-01-0.306D-02 0.467D-01 0.193D+00 Coeff: 0.371D+00 0.417D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.50D-07 DE= 2.55D-11 OVMax= 1.24D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 2.16D+00 5.69D-01 1.22D+00 1.25D+00 CP: 1.01D+00 1.59D+00 1.10D+00 1.14D+00 7.34D-01 CP: 7.16D-01 8.25D-01 7.30D-01 6.79D-01 E= -2210.06808891218 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -2210.06808891228 IErMin=15 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.123D-03 0.224D-04 0.395D-03 0.806D-03 0.528D-03 Coeff-Com: -0.105D-02-0.317D-02-0.101D-01-0.801D-02 0.102D-01 0.591D-01 Coeff-Com: 0.158D+00 0.280D+00 0.513D+00 Coeff: 0.624D-04-0.123D-03 0.224D-04 0.395D-03 0.806D-03 0.528D-03 Coeff: -0.105D-02-0.317D-02-0.101D-01-0.801D-02 0.102D-01 0.591D-01 Coeff: 0.158D+00 0.280D+00 0.513D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=1.16D-07 DE= 5.55D-11 OVMax= 3.34D-07 SCF Done: E(RB+HF-LYP) = -2210.06808891 A.U. after 15 cycles Convg = 0.4299D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521192107476D+03 PE=-1.274461602984D+04 EE= 5.332823993862D+03 Leave Link 502 at Tue Jul 29 20:18:00 2008, MaxMem= 1009254400 cpu: 2338.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6744 LenP2D= 26263. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 20:18:23 2008, MaxMem= 1009254400 cpu: 43.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 20:18:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 20:21:09 2008, MaxMem= 1009254400 cpu: 574.8 (Enter /share/apps//g03/l716.exe) Dipole =-6.42450170D-02 1.18618394D-03-3.92418515D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000842425 -0.000059666 -0.001409257 2 29 -0.001107906 0.000036800 0.001210239 3 29 0.000335668 0.000058314 -0.000890045 4 29 0.000387664 -0.000285625 -0.000307963 5 29 0.000172617 0.000601242 -0.000441543 6 29 -0.000398401 -0.000004633 0.000058168 7 29 0.000135924 0.000298511 0.000397281 8 29 0.000231237 -0.000079930 0.000300096 9 29 -0.000695950 -0.000081204 -0.000079163 10 29 0.000473426 -0.000526313 -0.000411689 11 7 -0.000549231 0.000054425 0.002622024 12 6 0.001847202 0.000007826 -0.000993163 13 6 -0.001687121 -0.000013307 -0.000891975 14 6 -0.000082493 0.000002261 0.000606523 15 1 -0.000409359 0.000001339 0.000083853 16 6 0.000115230 -0.000000300 0.000564494 17 1 0.000400939 0.000003587 -0.000042483 18 6 -0.000064507 -0.000014646 -0.000883558 19 1 -0.000075807 -0.000008259 0.000100703 20 1 0.000093597 -0.000002952 0.000089474 21 1 0.000034845 0.000012530 0.000317986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622024 RMS 0.000644189 Leave Link 716 at Tue Jul 29 20:21:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001530932 RMS 0.000199309 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Trust test= 1.62D+00 RLast= 1.64D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00074 0.01026 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02177 0.02208 0.02345 Eigenvalues --- 0.02638 0.03062 0.03811 0.05593 0.06058 Eigenvalues --- 0.06353 0.06642 0.06801 0.06852 0.06994 Eigenvalues --- 0.07334 0.07563 0.08025 0.08074 0.08159 Eigenvalues --- 0.08516 0.09154 0.09341 0.09716 0.10512 Eigenvalues --- 0.10908 0.12363 0.12557 0.13301 0.13475 Eigenvalues --- 0.13542 0.14761 0.16000 0.16000 0.16002 Eigenvalues --- 0.16140 0.18850 0.22000 0.22936 0.24192 Eigenvalues --- 0.25213 0.33177 0.33644 0.33968 0.34092 Eigenvalues --- 0.36662 0.41029 0.44349 0.45726 0.46021 Eigenvalues --- 0.54796 0.955531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.20251555D-05. Quartic linear search produced a step of 1.21772. Iteration 1 RMS(Cart)= 0.03432295 RMS(Int)= 0.00120269 Iteration 2 RMS(Cart)= 0.00091471 RMS(Int)= 0.00096532 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00096532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91744 -0.00013 -0.00770 -0.00382 -0.01123 4.90621 R2 5.08586 0.00001 -0.01099 -0.00382 -0.01494 5.07092 R3 5.13191 0.00000 -0.00341 -0.00129 -0.00482 5.12710 R4 4.91309 -0.00021 -0.00850 -0.00471 -0.01291 4.90017 R5 3.97844 -0.00153 0.01634 -0.00259 0.01374 3.99218 R6 5.19741 0.00080 0.01918 0.01646 0.03617 5.23358 R7 4.87034 -0.00001 0.00098 -0.00279 -0.00137 4.86897 R8 4.89385 0.00027 -0.01400 -0.00233 -0.01693 4.87691 R9 4.87515 0.00027 -0.01566 -0.00288 -0.01914 4.85601 R10 4.60917 -0.00019 0.00203 -0.00010 0.00199 4.61116 R11 4.83782 -0.00011 0.00624 0.00065 0.00677 4.84458 R12 4.82849 -0.00010 0.00338 0.00005 0.00335 4.83184 R13 4.61513 -0.00027 0.00009 -0.00099 -0.00084 4.61429 R14 4.63616 -0.00031 0.00137 -0.00073 0.00082 4.63698 R15 4.82716 -0.00017 0.00028 -0.00117 -0.00108 4.82608 R16 4.81846 -0.00004 -0.00083 -0.00074 -0.00180 4.81666 R17 4.62860 -0.00015 0.00310 0.00065 0.00392 4.63252 R18 4.83817 -0.00009 -0.00090 -0.00074 -0.00129 4.83688 R19 4.78849 -0.00021 -0.01150 -0.00495 -0.01652 4.77197 R20 4.55488 -0.00017 -0.00039 -0.00081 -0.00046 4.55442 R21 4.53617 -0.00011 -0.00909 -0.00268 -0.01283 4.52334 R22 4.56097 -0.00020 -0.00189 -0.00070 -0.00359 4.55738 R23 4.56196 -0.00025 0.00087 -0.00095 0.00068 4.56264 R24 4.79277 -0.00016 -0.00873 -0.00407 -0.01283 4.77994 R25 4.83125 -0.00013 -0.00452 -0.00192 -0.00614 4.82511 R26 2.56772 0.00112 -0.00331 0.00007 -0.00325 2.56447 R27 2.56892 0.00104 -0.00356 -0.00006 -0.00363 2.56529 R28 2.65454 -0.00042 0.00137 -0.00004 0.00133 2.65586 R29 2.05362 -0.00032 0.00092 -0.00004 0.00088 2.05450 R30 2.65447 -0.00040 0.00168 0.00007 0.00175 2.65622 R31 2.05339 -0.00034 0.00093 -0.00007 0.00087 2.05425 R32 2.66029 0.00032 -0.00033 0.00007 -0.00026 2.66003 R33 2.05153 -0.00012 0.00021 -0.00002 0.00019 2.05172 R34 2.66038 0.00034 -0.00067 -0.00002 -0.00068 2.65970 R35 2.05157 -0.00012 0.00021 -0.00002 0.00020 2.05176 R36 2.05424 -0.00032 0.00096 -0.00003 0.00093 2.05517 A1 1.40017 -0.00003 0.00263 0.00104 0.00360 1.40377 A2 2.54734 0.00004 0.02481 0.00794 0.02975 2.57709 A3 1.38941 -0.00005 0.00051 0.00027 0.00070 1.39011 A4 2.32886 -0.00001 -0.03282 -0.01094 -0.04286 2.28600 A5 2.31772 -0.00002 -0.03506 -0.01180 -0.04591 2.27181 A6 2.54392 0.00003 0.02343 0.00732 0.02736 2.57127 A7 1.46450 -0.00018 0.00757 0.00113 0.00887 1.47336 A8 1.41041 -0.00024 -0.00554 -0.00330 -0.00915 1.40126 A9 2.05506 0.00000 -0.00758 -0.00319 -0.01080 2.04426 A10 2.04810 0.00000 -0.00852 -0.00354 -0.01210 2.03601 A11 1.73537 -0.00002 -0.00837 -0.00258 -0.01115 1.72422 A12 1.51323 -0.00007 -0.01235 -0.00444 -0.01726 1.49598 A13 1.74276 0.00000 -0.00669 -0.00192 -0.00883 1.73393 A14 2.09788 0.00014 -0.00632 -0.00053 -0.00707 2.09082 A15 2.10018 0.00011 -0.00574 -0.00057 -0.00654 2.09364 A16 1.73409 -0.00003 -0.00632 -0.00214 -0.00877 1.72532 A17 1.50500 -0.00007 -0.01272 -0.00461 -0.01783 1.48717 A18 1.72720 -0.00005 -0.00784 -0.00276 -0.01091 1.71629 A19 2.16399 0.00019 0.00678 0.00405 0.01102 2.17501 A20 2.10329 0.00006 0.00332 0.00067 0.00410 2.10739 A21 1.63222 0.00008 0.01252 0.00458 0.01758 1.64980 A22 1.78108 0.00001 0.00599 0.00184 0.00799 1.78907 A23 1.79034 0.00006 0.00656 0.00242 0.00916 1.79950 A24 2.14134 0.00000 0.00139 0.00011 0.00170 2.14304 A25 2.15032 0.00002 -0.00520 -0.00176 -0.00726 2.14306 A26 1.78194 -0.00002 0.00190 0.00053 0.00239 1.78433 A27 1.75098 -0.00005 -0.00459 -0.00177 -0.00647 1.74451 A28 1.56270 -0.00003 -0.00121 -0.00060 -0.00181 1.56089 A29 2.15036 0.00006 0.00269 0.00096 0.00386 2.15422 A30 2.10623 0.00000 -0.00004 -0.00019 -0.00024 2.10599 A31 1.81479 0.00004 0.00687 0.00263 0.00969 1.82448 A32 1.76064 -0.00002 -0.00284 -0.00109 -0.00404 1.75660 A33 1.58038 0.00002 0.00146 0.00056 0.00202 1.58240 A34 2.13638 0.00002 0.00024 -0.00015 0.00029 2.13667 A35 2.09434 -0.00001 -0.00281 -0.00116 -0.00399 2.09036 A36 1.80401 0.00003 0.00465 0.00188 0.00670 1.81071 A37 1.55579 0.00000 -0.00303 -0.00100 -0.00404 1.55175 A38 1.75279 -0.00004 -0.00443 -0.00173 -0.00627 1.74652 A39 2.14649 0.00002 0.00278 0.00068 0.00365 2.15014 A40 2.16104 0.00005 -0.00258 -0.00071 -0.00360 2.15744 A41 1.79196 0.00000 0.00400 0.00130 0.00527 1.79723 A42 1.58431 0.00001 0.00278 0.00104 0.00383 1.58814 A43 1.76426 -0.00004 -0.00167 -0.00085 -0.00261 1.76165 A44 2.10771 0.00006 0.00315 0.00067 0.00390 2.11161 A45 2.16255 0.00021 0.00664 0.00409 0.01092 2.17347 A46 1.63259 0.00006 0.01258 0.00446 0.01753 1.65012 A47 1.78769 0.00002 0.00742 0.00241 0.01002 1.79770 A48 1.78311 0.00003 0.00495 0.00173 0.00687 1.78998 A49 2.10294 -0.00050 0.00156 -0.00059 0.00097 2.10391 A50 2.10599 0.00051 -0.00224 0.00055 -0.00169 2.10430 A51 2.07425 0.00000 0.00069 0.00004 0.00072 2.07497 A52 2.13506 -0.00026 0.00059 -0.00008 0.00051 2.13557 A53 2.03159 -0.00014 0.00286 0.00009 0.00295 2.03454 A54 2.11653 0.00040 -0.00345 -0.00001 -0.00346 2.11307 A55 2.13452 -0.00022 0.00058 0.00000 0.00059 2.13510 A56 2.03205 -0.00011 0.00246 0.00008 0.00254 2.03459 A57 2.11662 0.00033 -0.00305 -0.00008 -0.00313 2.11349 A58 2.07309 0.00027 -0.00125 0.00009 -0.00116 2.07193 A59 2.09227 -0.00018 0.00064 -0.00008 0.00056 2.09283 A60 2.11783 -0.00009 0.00061 -0.00001 0.00059 2.11842 A61 2.07336 0.00024 -0.00124 0.00001 -0.00124 2.07212 A62 2.09249 -0.00017 0.00046 -0.00010 0.00036 2.09286 A63 2.11733 -0.00007 0.00078 0.00009 0.00087 2.11820 A64 2.07610 -0.00002 0.00063 -0.00006 0.00057 2.07667 A65 2.10374 0.00000 -0.00036 0.00000 -0.00036 2.10338 A66 2.10335 0.00001 -0.00027 0.00006 -0.00021 2.10314 D1 -0.65317 -0.00004 -0.00088 -0.00059 -0.00134 -0.65452 D2 0.55406 -0.00007 -0.00266 -0.00133 -0.00396 0.55010 D3 2.70645 0.00005 0.05612 0.01891 0.07707 2.78351 D4 -2.36950 0.00002 0.05434 0.01818 0.07445 -2.29505 D5 0.59598 -0.00003 0.00769 0.00240 0.01052 0.60650 D6 -0.61159 -0.00001 0.00467 0.00146 0.00640 -0.60519 D7 -2.36488 0.00006 0.04465 0.01465 0.05520 -2.30968 D8 2.71074 0.00007 0.04163 0.01372 0.05107 2.76181 D9 -0.59354 0.00001 -0.00700 -0.00233 -0.00974 -0.60328 D10 0.60164 0.00000 -0.00593 -0.00204 -0.00823 0.59340 D11 2.38225 -0.00004 -0.04079 -0.01326 -0.04989 2.33236 D12 -2.70576 -0.00006 -0.03972 -0.01298 -0.04839 -2.75415 D13 0.66360 0.00006 0.00269 0.00132 0.00392 0.66751 D14 -0.55490 0.00008 0.00232 0.00134 0.00366 -0.55123 D15 -2.71209 -0.00006 -0.05803 -0.01971 -0.07985 -2.79194 D16 2.35260 -0.00004 -0.05841 -0.01968 -0.08010 2.27250 D17 -0.96227 -0.00008 -0.04731 -0.01638 -0.06607 -1.02834 D18 2.17860 -0.00009 -0.04730 -0.01647 -0.06615 2.11245 D19 -2.49338 -0.00006 -0.02744 -0.00884 -0.03230 -2.52568 D20 0.64749 -0.00006 -0.02743 -0.00893 -0.03238 0.61511 D21 2.47407 0.00003 0.02263 0.00708 0.02567 2.49974 D22 -0.66824 0.00003 0.02263 0.00699 0.02559 -0.64265 D23 0.96782 0.00011 0.04815 0.01692 0.06752 1.03534 D24 -2.17449 0.00010 0.04816 0.01683 0.06743 -2.10706 D25 -0.55804 0.00001 0.00416 0.00143 0.00562 -0.55242 D26 0.55744 0.00000 -0.00490 -0.00159 -0.00649 0.55094 D27 0.57238 0.00001 -0.00348 -0.00066 -0.00430 0.56809 D28 -0.58630 -0.00006 0.00163 -0.00031 0.00148 -0.58482 D29 0.52462 -0.00010 -0.00097 -0.00266 -0.00344 0.52118 D30 -0.66086 -0.00019 -0.00662 -0.00500 -0.01183 -0.67269 D31 0.67111 0.00020 0.00854 0.00570 0.01447 0.68558 D32 -0.51850 0.00012 0.00246 0.00329 0.00557 -0.51292 D33 -1.04227 0.00001 0.00205 0.00105 0.00298 -1.03930 D34 0.03444 0.00005 0.00583 0.00239 0.00822 0.04266 D35 0.01159 0.00001 -0.00104 0.00010 -0.00091 0.01068 D36 1.08830 0.00005 0.00274 0.00144 0.00434 1.09264 D37 1.58018 0.00006 -0.00628 -0.00204 -0.00858 1.57160 D38 0.39869 0.00002 -0.00552 -0.00200 -0.00755 0.39114 D39 0.52769 0.00008 0.00362 0.00185 0.00536 0.53305 D40 -0.65380 0.00004 0.00439 0.00189 0.00640 -0.64740 D41 -1.59161 -0.00006 0.00480 0.00154 0.00656 -1.58505 D42 -0.39063 0.00001 0.00755 0.00291 0.01048 -0.38015 D43 -0.53648 -0.00010 -0.00557 -0.00257 -0.00802 -0.54451 D44 0.66450 -0.00003 -0.00282 -0.00121 -0.00410 0.66039 D45 -0.01161 -0.00001 0.00105 -0.00009 0.00091 -0.01069 D46 -1.08624 -0.00005 -0.00187 -0.00123 -0.00330 -1.08953 D47 1.04224 -0.00001 -0.00209 -0.00107 -0.00308 1.03916 D48 -0.03239 -0.00005 -0.00501 -0.00221 -0.00729 -0.03968 D49 1.03066 -0.00004 -0.00328 -0.00179 -0.00507 1.02559 D50 -0.04481 -0.00006 -0.00713 -0.00295 -0.01022 -0.05502 D51 -0.01156 -0.00001 0.00105 -0.00009 0.00091 -0.01065 D52 -1.08702 -0.00003 -0.00280 -0.00126 -0.00423 -1.09126 D53 -1.56634 -0.00006 -0.00174 -0.00159 -0.00338 -1.56972 D54 -0.44377 -0.00006 0.00200 -0.00039 0.00171 -0.44206 D55 -0.47760 -0.00001 -0.01054 -0.00359 -0.01446 -0.49206 D56 0.64497 0.00000 -0.00681 -0.00238 -0.00937 0.63560 D57 1.56830 0.00012 0.00163 0.00203 0.00366 1.57196 D58 0.46144 0.00013 0.00086 0.00193 0.00269 0.46413 D59 0.47157 0.00003 0.00898 0.00332 0.01262 0.48418 D60 -0.63529 0.00004 0.00820 0.00322 0.01164 -0.62365 D61 0.01155 0.00001 -0.00104 0.00010 -0.00090 0.01064 D62 1.08531 0.00005 0.00284 0.00136 0.00432 1.08964 D63 -1.02869 0.00001 0.00359 0.00165 0.00522 -1.02347 D64 0.04508 0.00004 0.00747 0.00291 0.01044 0.05553 D65 -1.51432 0.00006 0.00124 0.00226 0.00311 -1.51121 D66 -0.40164 0.00001 -0.00106 0.00095 -0.00028 -0.40192 D67 -0.40038 0.00008 0.00721 0.00313 0.01041 -0.38997 D68 0.71230 0.00002 0.00491 0.00182 0.00702 0.71932 D69 1.64224 0.00019 0.00336 0.00330 0.00695 1.64919 D70 0.48832 0.00018 0.00380 0.00353 0.00755 0.49587 D71 0.43174 -0.00003 -0.00761 -0.00293 -0.01073 0.42100 D72 -0.72219 -0.00004 -0.00717 -0.00271 -0.01013 -0.73232 D73 0.00270 -0.00004 0.00112 0.00010 0.00129 0.00399 D74 1.06548 0.00000 0.00063 -0.00001 0.00073 1.06621 D75 -1.06365 -0.00004 0.00059 0.00008 0.00063 -1.06302 D76 -0.00087 0.00000 0.00010 -0.00004 0.00007 -0.00080 D77 -1.05670 0.00002 0.00239 0.00103 0.00354 -1.05316 D78 0.00537 0.00003 0.00147 0.00068 0.00212 0.00749 D79 0.00087 0.00000 -0.00010 0.00004 -0.00007 0.00080 D80 1.06294 0.00001 -0.00102 -0.00031 -0.00149 1.06145 D81 1.08087 0.00003 0.00192 0.00087 0.00277 1.08364 D82 0.00858 0.00001 0.00210 0.00069 0.00275 0.01133 D83 0.00086 0.00000 -0.00010 0.00004 -0.00007 0.00079 D84 -1.07142 -0.00003 0.00007 -0.00015 -0.00010 -1.07152 D85 -0.01429 -0.00002 -0.00348 -0.00132 -0.00492 -0.01921 D86 1.06001 -0.00002 -0.00100 -0.00071 -0.00170 1.05831 D87 -1.07516 0.00000 -0.00238 -0.00064 -0.00315 -1.07831 D88 -0.00087 0.00000 0.00010 -0.00004 0.00007 -0.00080 D89 -1.63937 -0.00020 -0.00399 -0.00348 -0.00779 -1.64716 D90 -0.42287 0.00004 0.00841 0.00333 0.01194 -0.41093 D91 -0.51006 -0.00019 -0.00854 -0.00513 -0.01390 -0.52396 D92 0.70644 0.00005 0.00386 0.00168 0.00583 0.71227 D93 1.51326 -0.00010 -0.00249 -0.00286 -0.00504 1.50822 D94 0.39974 -0.00007 -0.00745 -0.00316 -0.01069 0.38905 D95 0.39116 -0.00008 -0.00209 -0.00242 -0.00436 0.38680 D96 -0.72236 -0.00005 -0.00705 -0.00271 -0.01002 -0.73237 D97 3.14086 0.00000 -0.00002 -0.00009 -0.00011 3.14076 D98 -0.00063 0.00000 0.00002 -0.00008 -0.00006 -0.00069 D99 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D100 -3.14151 0.00000 0.00001 0.00000 0.00002 -3.14149 D101 -3.14079 0.00000 0.00004 0.00008 0.00012 -3.14067 D102 0.00062 0.00000 0.00007 0.00010 0.00017 0.00079 D103 0.00009 0.00000 0.00005 -0.00001 0.00004 0.00013 D104 3.14150 0.00000 0.00008 0.00001 0.00009 -3.14159 D105 -0.00005 0.00000 -0.00003 0.00001 -0.00003 -0.00008 D106 3.14145 0.00000 -0.00012 0.00001 -0.00011 3.14134 D107 3.14143 0.00000 -0.00007 0.00000 -0.00007 3.14136 D108 -0.00025 0.00000 -0.00015 0.00000 -0.00015 -0.00040 D109 -0.00009 0.00000 -0.00002 0.00001 -0.00001 -0.00009 D110 3.14154 0.00000 0.00003 0.00002 0.00004 3.14158 D111 -3.14149 0.00000 -0.00005 -0.00001 -0.00006 -3.14155 D112 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D113 0.00006 0.00000 0.00006 0.00000 0.00006 0.00011 D114 -3.14128 -0.00001 0.00027 -0.00001 0.00026 -3.14102 D115 -3.14145 0.00000 0.00015 0.00000 0.00014 -3.14130 D116 0.00040 -0.00001 0.00036 -0.00002 0.00034 0.00075 D117 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 D118 3.14135 0.00001 -0.00025 0.00001 -0.00024 3.14111 D119 3.14157 0.00000 -0.00008 -0.00001 -0.00009 3.14148 D120 -0.00028 0.00001 -0.00029 0.00000 -0.00029 -0.00057 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.197718 0.001800 NO RMS Displacement 0.034352 0.001200 NO Predicted change in Energy=-3.752312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 20:21:34 2008, MaxMem= 1009254400 cpu: 6.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.447568 -0.012685 0.067779 2 29 0 -0.231282 0.010974 6.213046 3 29 0 1.842665 -0.001281 4.377649 4 29 0 -1.743047 0.004974 4.126629 5 29 0 0.055257 -1.658666 4.266130 6 29 0 1.428387 -1.207419 2.153720 7 29 0 -0.977291 -1.198244 2.008128 8 29 0 -0.996263 1.213343 2.010292 9 29 0 1.413734 1.186185 2.154210 10 29 0 0.058373 1.661829 4.265206 11 7 0 0.193610 -0.004270 -2.029456 12 6 0 1.270951 0.004280 -2.854605 13 6 0 -1.049729 -0.008266 -2.574321 14 6 0 1.146260 0.009105 -4.254477 15 1 0 2.248272 0.007133 -2.378339 16 6 0 -1.261589 -0.004016 -3.963867 17 1 0 -1.885340 -0.015113 -1.879042 18 6 0 -0.143397 0.004807 -4.818554 19 1 0 2.035616 0.016174 -4.877205 20 1 0 -2.273550 -0.007467 -4.357274 21 1 0 -0.273893 0.007822 -5.898242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.182693 0.000000 3 Cu 4.530056 2.769492 0.000000 4 Cu 4.612306 2.576548 3.594493 0.000000 5 Cu 4.526512 2.580752 2.440121 2.453783 0.000000 6 Cu 2.596255 4.551605 2.563642 3.926864 2.559568 7 Cu 2.683417 4.438476 3.872920 2.553852 2.525216 8 Cu 2.713144 4.437795 3.890913 2.548867 3.800386 9 Cu 2.593060 4.534462 2.556900 3.905248 3.794581 10 Cu 4.535842 2.569688 2.441777 2.451425 3.320496 11 N 2.112572 8.253460 6.615919 6.453534 6.510804 12 C 3.036211 9.191248 7.254818 7.604066 7.412703 13 C 3.036876 8.825421 7.529667 6.736736 7.122962 14 C 4.378418 10.557777 8.660178 8.865160 8.750571 15 H 3.037502 8.942041 6.768158 7.631857 7.192577 16 C 4.378980 10.228945 8.900410 8.104814 8.497341 17 H 3.038516 8.259448 7.283159 6.007391 6.650588 18 C 4.921971 11.031952 9.408222 9.087089 9.237862 19 H 5.193804 11.319564 9.256882 9.764602 9.504078 20 H 5.194767 10.765819 9.656197 8.500482 9.083661 21 H 6.009520 12.111363 10.491608 10.131953 10.305337 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410097 0.000000 8 Cu 3.429225 2.411662 0.000000 9 Cu 2.393650 3.379918 2.414443 0.000000 10 Cu 3.816792 3.787746 2.529434 2.553340 0.000000 11 N 4.524511 4.370202 4.383827 4.517626 6.512829 12 C 5.155222 5.490613 5.501756 5.148351 7.410096 13 C 5.471142 4.734991 4.744878 5.463916 7.127148 14 C 6.528745 6.722156 6.729631 6.521375 8.746428 15 H 4.763077 5.576584 5.589457 4.757165 7.188211 16 C 6.790362 6.096862 6.102699 6.782684 8.499117 17 H 5.354022 4.163465 4.174504 5.347349 6.658975 18 C 7.249317 6.981855 6.987208 7.241530 9.235862 19 H 7.162389 7.613162 7.619916 7.155171 9.497440 20 H 7.585331 6.604284 6.608156 7.577618 9.086890 21 H 8.319174 8.028701 8.032435 8.311354 10.302515 11 12 13 14 15 11 N 0.000000 12 C 1.357059 0.000000 13 C 1.357492 2.337578 0.000000 14 C 2.420422 1.405423 2.765066 0.000000 15 H 2.084103 1.087195 3.303855 2.175851 0.000000 16 C 2.420651 2.764831 1.405610 2.425359 3.851383 17 H 2.084413 3.303676 1.087063 3.851477 4.163718 18 C 2.809400 2.420223 2.420370 1.407628 3.416831 19 H 3.391620 2.162352 3.850094 1.085723 2.507915 20 H 3.391994 3.849888 2.162558 3.421394 4.935916 21 H 3.896949 3.413251 3.413301 2.172280 4.330247 16 17 18 19 20 16 C 0.000000 17 H 2.176162 0.000000 18 C 1.407452 3.416942 0.000000 19 H 3.421426 4.935976 2.179832 0.000000 20 H 1.085746 2.508465 2.179560 4.340483 0.000000 21 H 2.171978 4.330272 1.087549 2.525157 2.524568 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3192217 0.0898822 0.0873482 Leave Link 202 at Tue Jul 29 20:21:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3684.2191707285 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 20:21:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6748 LenP2D= 26281. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 20:22:13 2008, MaxMem= 1009254400 cpu: 23.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 20:22:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2361.59737617821 Leave Link 401 at Tue Jul 29 20:22:52 2008, MaxMem= 1009254400 cpu: 57.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06516422192 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06516422192 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 1.65D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 GapD= 0.059 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.77D-04 MaxDP=1.04D-02 OVMax= 1.83D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.38D-04 CP: 1.00D+00 E= -2210.06657722485 Delta-E= -0.001413002931 Rises=F Damp=T DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06657722485 IErMin= 2 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 1.65D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: -0.104D+01 0.204D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.102D+01 0.202D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=5.93D-03 DE=-1.41D-03 OVMax= 9.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 2.12D+00 E= -2210.06804413989 Delta-E= -0.001466915038 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06804413989 IErMin= 3 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.754D+00 0.145D+01 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.751D+00 0.145D+01 0.306D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=2.68D-03 DE=-1.47D-03 OVMax= 2.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.22D-05 CP: 1.00D+00 2.15D+00 4.69D-01 E= -2210.06815171884 Delta-E= -0.000107578953 Rises=F Damp=F DIIS: error= 9.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06815171884 IErMin= 4 ErrMin= 9.93D-05 ErrMax= 9.93D-05 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D+00 0.631D+00 0.180D+00 0.519D+00 Coeff: -0.330D+00 0.631D+00 0.180D+00 0.519D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.63D-04 DE=-1.08D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 2.15D+00 5.29D-01 9.09D-01 E= -2210.06815609816 Delta-E= -0.000004379322 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06815609816 IErMin= 5 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 4.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.205D-01 0.410D-01 0.363D+00 0.588D+00 Coeff: -0.119D-01 0.205D-01 0.410D-01 0.363D+00 0.588D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.43D-04 DE=-4.38D-06 OVMax= 1.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 2.16D+00 5.46D-01 1.08D+00 1.04D+00 E= -2210.06815736312 Delta-E= -0.000001264957 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06815736312 IErMin= 6 ErrMin= 6.79D-05 ErrMax= 6.79D-05 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-01-0.941D-01 0.364D-03 0.191D+00 0.488D+00 0.366D+00 Coeff: 0.483D-01-0.941D-01 0.364D-03 0.191D+00 0.488D+00 0.366D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.78D-04 DE=-1.26D-06 OVMax= 9.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 2.16D+00 5.64D-01 1.13D+00 1.18D+00 CP: 6.28D-01 E= -2210.06815824781 Delta-E= -0.000000884692 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06815824781 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-01-0.578D-01-0.792D-02 0.249D-01 0.130D+00 0.238D+00 Coeff-Com: 0.643D+00 Coeff: 0.300D-01-0.578D-01-0.792D-02 0.249D-01 0.130D+00 0.238D+00 Coeff: 0.643D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=8.75D-05 DE=-8.85D-07 OVMax= 8.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 2.16D+00 5.77D-01 1.18D+00 1.23D+00 CP: 8.16D-01 1.08D+00 E= -2210.06815842222 Delta-E= -0.000000174405 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06815842222 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.195D-01-0.723D-02-0.473D-01-0.641D-01 0.743D-01 Coeff-Com: 0.545D+00 0.509D+00 Coeff: 0.104D-01-0.195D-01-0.723D-02-0.473D-01-0.641D-01 0.743D-01 Coeff: 0.545D+00 0.509D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=5.84D-05 DE=-1.74D-07 OVMax= 5.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 2.16D+00 5.84D-01 1.21D+00 1.32D+00 CP: 8.92D-01 1.31D+00 8.69D-01 E= -2210.06815850056 Delta-E= -0.000000078347 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06815850056 IErMin= 9 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.368D-02-0.301D-02-0.429D-01-0.848D-01-0.119D-01 Coeff-Com: 0.197D+00 0.314D+00 0.630D+00 Coeff: -0.173D-02 0.368D-02-0.301D-02-0.429D-01-0.848D-01-0.119D-01 Coeff: 0.197D+00 0.314D+00 0.630D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.25D-05 DE=-7.83D-08 OVMax= 2.82D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 2.16D+00 5.86D-01 1.23D+00 1.37D+00 CP: 9.38D-01 1.43D+00 9.82D-01 1.00D+00 E= -2210.06815851209 Delta-E= -0.000000011531 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06815851209 IErMin=10 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.668D-02-0.446D-03-0.182D-01-0.440D-01-0.218D-01 Coeff-Com: 0.902D-02 0.119D+00 0.456D+00 0.498D+00 Coeff: -0.339D-02 0.668D-02-0.446D-03-0.182D-01-0.440D-01-0.218D-01 Coeff: 0.902D-02 0.119D+00 0.456D+00 0.498D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=9.99D-06 DE=-1.15D-08 OVMax= 8.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 2.16D+00 5.86D-01 1.23D+00 1.38D+00 CP: 9.60D-01 1.46D+00 1.01D+00 1.08D+00 7.67D-01 E= -2210.06815851399 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06815851399 IErMin=11 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.351D-02 0.182D-03-0.475D-02-0.138D-01-0.981D-02 Coeff-Com: -0.240D-01 0.318D-01 0.202D+00 0.349D+00 0.467D+00 Coeff: -0.180D-02 0.351D-02 0.182D-03-0.475D-02-0.138D-01-0.981D-02 Coeff: -0.240D-01 0.318D-01 0.202D+00 0.349D+00 0.467D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.60D-06 DE=-1.90D-09 OVMax= 1.10D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 2.16D+00 5.87D-01 1.23D+00 1.38D+00 CP: 9.62D-01 1.47D+00 1.03D+00 1.05D+00 7.81D-01 CP: 6.30D-01 E= -2210.06815851418 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06815851418 IErMin=12 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03 0.110D-02 0.214D-03-0.273D-04-0.127D-02-0.243D-02 Coeff-Com: -0.151D-01-0.131D-02 0.488D-01 0.137D+00 0.336D+00 0.498D+00 Coeff: -0.573D-03 0.110D-02 0.214D-03-0.273D-04-0.127D-02-0.243D-02 Coeff: -0.151D-01-0.131D-02 0.488D-01 0.137D+00 0.336D+00 0.498D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=1.57D-06 DE=-1.91D-10 OVMax= 5.05D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 2.16D+00 5.87D-01 1.23D+00 1.37D+00 CP: 9.61D-01 1.47D+00 1.04D+00 1.07D+00 7.76D-01 CP: 7.09D-01 6.99D-01 E= -2210.06815851424 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06815851424 IErMin=13 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04 0.471D-04 0.125D-03 0.102D-02 0.199D-02 0.285D-04 Coeff-Com: -0.697D-02-0.977D-02-0.774D-02 0.211D-01 0.140D+00 0.357D+00 Coeff-Com: 0.503D+00 Coeff: -0.288D-04 0.471D-04 0.125D-03 0.102D-02 0.199D-02 0.285D-04 Coeff: -0.697D-02-0.977D-02-0.774D-02 0.211D-01 0.140D+00 0.357D+00 Coeff: 0.503D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=7.54D-07 DE=-5.46D-11 OVMax= 4.32D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 2.16D+00 5.87D-01 1.23D+00 1.38D+00 CP: 9.61D-01 1.47D+00 1.04D+00 1.09D+00 7.94D-01 CP: 7.24D-01 7.33D-01 7.66D-01 E= -2210.06815851422 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06815851424 IErMin=14 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 9.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-04-0.144D-03 0.580D-04 0.763D-03 0.164D-02 0.457D-03 Coeff-Com: -0.319D-02-0.672D-02-0.139D-01-0.311D-02 0.518D-01 0.182D+00 Coeff-Com: 0.326D+00 0.464D+00 Coeff: 0.716D-04-0.144D-03 0.580D-04 0.763D-03 0.164D-02 0.457D-03 Coeff: -0.319D-02-0.672D-02-0.139D-01-0.311D-02 0.518D-01 0.182D+00 Coeff: 0.326D+00 0.464D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.54D-07 DE= 1.91D-11 OVMax= 1.32D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 1.00D+00 2.16D+00 5.87D-01 1.23D+00 1.38D+00 CP: 9.62D-01 1.47D+00 1.04D+00 1.09D+00 7.98D-01 CP: 7.30D-01 7.60D-01 8.04D-01 6.96D-01 E= -2210.06815851419 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2210.06815851424 IErMin=15 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 5.16D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-04-0.127D-03 0.189D-04 0.375D-03 0.884D-03 0.395D-03 Coeff-Com: -0.973D-03-0.311D-02-0.995D-02-0.773D-02 0.904D-02 0.681D-01 Coeff-Com: 0.152D+00 0.375D+00 0.416D+00 Coeff: 0.643D-04-0.127D-03 0.189D-04 0.375D-03 0.884D-03 0.395D-03 Coeff: -0.973D-03-0.311D-02-0.995D-02-0.773D-02 0.904D-02 0.681D-01 Coeff: 0.152D+00 0.375D+00 0.416D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.24D-07 DE= 2.73D-11 OVMax= 4.60D-07 SCF Done: E(RB+HF-LYP) = -2210.06815851 A.U. after 15 cycles Convg = 0.6045D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521183064050D+03 PE=-1.275193307992D+04 EE= 5.336462686628D+03 Leave Link 502 at Tue Jul 29 20:33:17 2008, MaxMem= 1009254400 cpu: 2379.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6748 LenP2D= 26281. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 20:33:39 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 20:33:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 20:36:26 2008, MaxMem= 1009254400 cpu: 576.2 (Enter /share/apps//g03/l716.exe) Dipole =-6.38200527D-02 1.84404925D-03-3.88990688D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000924196 -0.000047547 -0.002281105 2 29 -0.001516801 0.000046645 0.001375547 3 29 0.000636521 -0.000027841 -0.001046707 4 29 0.000288834 -0.000244052 -0.000107394 5 29 0.000394951 0.000585862 -0.000197049 6 29 -0.000217644 -0.000512708 -0.000062914 7 29 -0.000199626 -0.000093553 0.000376326 8 29 -0.000091741 0.000356151 0.000278823 9 29 -0.000542591 0.000400473 -0.000268350 10 29 0.000513128 -0.000501412 -0.000170444 11 7 -0.000046753 0.000042395 0.004509009 12 6 0.003550285 0.000024454 -0.002468371 13 6 -0.003845001 -0.000011840 -0.001899283 14 6 -0.000158164 0.000005943 0.001233163 15 1 -0.000816071 0.000000622 0.000256018 16 6 0.000273569 -0.000000392 0.001315376 17 1 0.000829154 0.000002532 -0.000029191 18 6 -0.000100518 -0.000026064 -0.001744844 19 1 -0.000144562 -0.000016383 0.000181280 20 1 0.000191447 -0.000007186 0.000127886 21 1 0.000077390 0.000023901 0.000622224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509009 RMS 0.001126789 Leave Link 716 at Tue Jul 29 20:36:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002402159 RMS 0.000337898 Search for a local minimum. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 Trust test= 1.85D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 Eigenvalues --- 0.00049 0.01065 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02177 0.02209 0.02342 Eigenvalues --- 0.02487 0.03059 0.03811 0.05592 0.06308 Eigenvalues --- 0.06354 0.06575 0.06813 0.06855 0.06993 Eigenvalues --- 0.07419 0.07636 0.08032 0.08077 0.08162 Eigenvalues --- 0.08724 0.09231 0.09348 0.09699 0.10517 Eigenvalues --- 0.10914 0.12262 0.12636 0.12905 0.13448 Eigenvalues --- 0.13518 0.14768 0.16000 0.16000 0.16002 Eigenvalues --- 0.16138 0.19397 0.22000 0.23332 0.24133 Eigenvalues --- 0.25120 0.33177 0.33648 0.33968 0.34123 Eigenvalues --- 0.36673 0.41027 0.44463 0.45795 0.46070 Eigenvalues --- 0.54803 1.319151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.14355376D-05. Quartic linear search produced a step of 1.15958. Iteration 1 RMS(Cart)= 0.04962705 RMS(Int)= 0.00243596 Iteration 2 RMS(Cart)= 0.00191587 RMS(Int)= 0.00189239 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00189239 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00189239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90621 -0.00004 -0.01302 -0.00449 -0.01691 4.88930 R2 5.07092 0.00023 -0.01732 -0.00530 -0.02303 5.04790 R3 5.12710 0.00022 -0.00558 -0.00138 -0.00731 5.11979 R4 4.90017 -0.00015 -0.01498 -0.00579 -0.02015 4.88002 R5 3.99218 -0.00206 0.01594 -0.00095 0.01499 4.00717 R6 5.23358 0.00103 0.04195 0.02609 0.06891 5.30249 R7 4.86897 -0.00006 -0.00159 -0.00516 -0.00606 4.86291 R8 4.87691 0.00032 -0.01963 -0.00351 -0.02420 4.85271 R9 4.85601 0.00033 -0.02219 -0.00428 -0.02751 4.82850 R10 4.61116 -0.00020 0.00231 0.00041 0.00291 4.61407 R11 4.84458 -0.00006 0.00785 0.00190 0.00955 4.85413 R12 4.83184 -0.00001 0.00389 0.00104 0.00480 4.83665 R13 4.61429 -0.00019 -0.00097 -0.00040 -0.00120 4.61309 R14 4.63698 -0.00021 0.00095 0.00011 0.00151 4.63849 R15 4.82608 -0.00005 -0.00125 -0.00059 -0.00218 4.82390 R16 4.81666 0.00008 -0.00209 -0.00026 -0.00282 4.81384 R17 4.63252 -0.00012 0.00455 0.00147 0.00643 4.63895 R18 4.83688 0.00002 -0.00149 -0.00001 -0.00074 4.83615 R19 4.77197 -0.00012 -0.01916 -0.00612 -0.02556 4.74640 R20 4.55442 -0.00002 -0.00053 0.00007 0.00086 4.55529 R21 4.52334 0.00018 -0.01488 -0.00269 -0.01950 4.50384 R22 4.55738 0.00003 -0.00416 0.00016 -0.00577 4.55162 R23 4.56264 -0.00010 0.00079 0.00017 0.00227 4.56491 R24 4.77994 -0.00010 -0.01488 -0.00511 -0.02020 4.75974 R25 4.82511 0.00001 -0.00712 -0.00154 -0.00802 4.81709 R26 2.56447 0.00235 -0.00377 0.00001 -0.00375 2.56072 R27 2.56529 0.00240 -0.00421 -0.00006 -0.00426 2.56103 R28 2.65586 -0.00086 0.00154 0.00000 0.00155 2.65741 R29 2.05450 -0.00062 0.00102 0.00000 0.00102 2.05552 R30 2.65622 -0.00093 0.00203 0.00008 0.00210 2.65832 R31 2.05425 -0.00066 0.00100 -0.00005 0.00095 2.05520 R32 2.66003 0.00060 -0.00031 0.00003 -0.00027 2.65976 R33 2.05172 -0.00022 0.00022 0.00000 0.00022 2.05194 R34 2.65970 0.00072 -0.00079 -0.00003 -0.00082 2.65888 R35 2.05176 -0.00022 0.00023 0.00000 0.00022 2.05199 R36 2.05517 -0.00063 0.00108 0.00000 0.00108 2.05625 A1 1.40377 0.00000 0.00418 0.00176 0.00584 1.40962 A2 2.57709 0.00001 0.03450 0.00990 0.03746 2.61455 A3 1.39011 -0.00003 0.00081 0.00062 0.00130 1.39142 A4 2.28600 0.00000 -0.04970 -0.01556 -0.06248 2.22351 A5 2.27181 -0.00002 -0.05324 -0.01679 -0.06733 2.20448 A6 2.57127 0.00000 0.03172 0.00882 0.03238 2.60365 A7 1.47336 -0.00019 0.01028 0.00189 0.01240 1.48576 A8 1.40126 -0.00024 -0.01061 -0.00475 -0.01600 1.38525 A9 2.04426 0.00001 -0.01252 -0.00499 -0.01746 2.02680 A10 2.03601 -0.00001 -0.01403 -0.00550 -0.01951 2.01650 A11 1.72422 0.00002 -0.01293 -0.00371 -0.01701 1.70721 A12 1.49598 -0.00007 -0.02001 -0.00671 -0.02759 1.46838 A13 1.73393 0.00004 -0.01023 -0.00281 -0.01342 1.72052 A14 2.09082 0.00016 -0.00819 -0.00072 -0.00938 2.08144 A15 2.09364 0.00013 -0.00758 -0.00070 -0.00876 2.08488 A16 1.72532 -0.00002 -0.01017 -0.00317 -0.01396 1.71135 A17 1.48717 -0.00008 -0.02068 -0.00696 -0.02855 1.45862 A18 1.71629 -0.00004 -0.01265 -0.00407 -0.01732 1.69898 A19 2.17501 0.00024 0.01277 0.00629 0.01944 2.19444 A20 2.10739 0.00005 0.00476 0.00068 0.00559 2.11298 A21 1.64980 0.00008 0.02039 0.00690 0.02818 1.67798 A22 1.78907 0.00001 0.00927 0.00279 0.01233 1.80140 A23 1.79950 0.00008 0.01062 0.00364 0.01458 1.81408 A24 2.14304 -0.00005 0.00198 0.00002 0.00234 2.14538 A25 2.14306 0.00001 -0.00841 -0.00289 -0.01196 2.13111 A26 1.78433 -0.00005 0.00277 0.00072 0.00334 1.78767 A27 1.74451 -0.00008 -0.00750 -0.00274 -0.01047 1.73404 A28 1.56089 -0.00005 -0.00210 -0.00089 -0.00301 1.55789 A29 2.15422 0.00003 0.00448 0.00128 0.00611 2.16033 A30 2.10599 -0.00003 -0.00027 -0.00032 -0.00054 2.10545 A31 1.82448 0.00006 0.01124 0.00391 0.01556 1.84005 A32 1.75660 -0.00003 -0.00468 -0.00175 -0.00665 1.74995 A33 1.58240 0.00003 0.00234 0.00089 0.00323 1.58563 A34 2.13667 -0.00001 0.00034 -0.00032 0.00035 2.13702 A35 2.09036 -0.00005 -0.00462 -0.00173 -0.00634 2.08402 A36 1.81071 0.00003 0.00777 0.00276 0.01091 1.82162 A37 1.55175 0.00000 -0.00468 -0.00152 -0.00623 1.54552 A38 1.74652 -0.00007 -0.00727 -0.00270 -0.01021 1.73631 A39 2.15014 -0.00003 0.00423 0.00084 0.00542 2.15556 A40 2.15744 0.00005 -0.00417 -0.00148 -0.00632 2.15112 A41 1.79723 -0.00002 0.00611 0.00183 0.00781 1.80504 A42 1.58814 0.00002 0.00444 0.00151 0.00600 1.59414 A43 1.76165 -0.00007 -0.00303 -0.00141 -0.00462 1.75704 A44 2.11161 0.00006 0.00452 0.00075 0.00533 2.11694 A45 2.17347 0.00025 0.01266 0.00624 0.01927 2.19274 A46 1.65012 0.00006 0.02032 0.00677 0.02799 1.67810 A47 1.79770 0.00002 0.01161 0.00365 0.01559 1.81329 A48 1.78998 0.00006 0.00796 0.00271 0.01098 1.80095 A49 2.10391 -0.00043 0.00112 -0.00046 0.00066 2.10458 A50 2.10430 0.00052 -0.00196 0.00045 -0.00151 2.10279 A51 2.07497 -0.00009 0.00084 0.00001 0.00085 2.07582 A52 2.13557 -0.00049 0.00059 -0.00005 0.00054 2.13612 A53 2.03454 -0.00036 0.00342 0.00012 0.00355 2.03809 A54 2.11307 0.00085 -0.00402 -0.00008 -0.00409 2.10898 A55 2.13510 -0.00046 0.00068 0.00002 0.00070 2.13581 A56 2.03459 -0.00029 0.00295 0.00011 0.00306 2.03765 A57 2.11349 0.00075 -0.00363 -0.00013 -0.00376 2.10973 A58 2.07193 0.00053 -0.00134 0.00007 -0.00127 2.07066 A59 2.09283 -0.00033 0.00065 -0.00003 0.00062 2.09345 A60 2.11842 -0.00020 0.00069 -0.00003 0.00065 2.11908 A61 2.07212 0.00049 -0.00143 0.00000 -0.00144 2.07069 A62 2.09286 -0.00030 0.00042 -0.00005 0.00037 2.09323 A63 2.11820 -0.00019 0.00101 0.00005 0.00106 2.11927 A64 2.07667 0.00002 0.00066 -0.00005 0.00061 2.07728 A65 2.10338 -0.00001 -0.00042 -0.00001 -0.00043 2.10295 A66 2.10314 -0.00001 -0.00024 0.00006 -0.00018 2.10296 D1 -0.65452 -0.00005 -0.00156 -0.00061 -0.00176 -0.65628 D2 0.55010 -0.00012 -0.00459 -0.00202 -0.00648 0.54363 D3 2.78351 0.00003 0.08937 0.02861 0.12129 2.90481 D4 -2.29505 -0.00004 0.08633 0.02719 0.11657 -2.17847 D5 0.60650 -0.00006 0.01220 0.00380 0.01696 0.62346 D6 -0.60519 -0.00002 0.00742 0.00247 0.01046 -0.59473 D7 -2.30968 0.00002 0.06401 0.01940 0.07544 -2.23424 D8 2.76181 0.00007 0.05922 0.01808 0.06894 2.83075 D9 -0.60328 0.00005 -0.01129 -0.00358 -0.01578 -0.61905 D10 0.59340 0.00000 -0.00954 -0.00331 -0.01342 0.57998 D11 2.33236 0.00000 -0.05786 -0.01734 -0.06686 2.26550 D12 -2.75415 -0.00006 -0.05611 -0.01706 -0.06450 -2.81865 D13 0.66751 0.00008 0.00454 0.00164 0.00588 0.67339 D14 -0.55123 0.00013 0.00425 0.00197 0.00618 -0.54505 D15 -2.79194 -0.00004 -0.09259 -0.02972 -0.12552 -2.91745 D16 2.27250 0.00000 -0.09288 -0.02940 -0.12521 2.14729 D17 -1.02834 -0.00009 -0.07661 -0.02491 -0.10555 -1.13389 D18 2.11245 -0.00009 -0.07671 -0.02500 -0.10574 2.00671 D19 -2.52568 -0.00004 -0.03745 -0.01081 -0.04043 -2.56610 D20 0.61511 -0.00005 -0.03755 -0.01090 -0.04061 0.57450 D21 2.49974 0.00002 0.02977 0.00837 0.03025 2.53000 D22 -0.64265 0.00002 0.02967 0.00828 0.03007 -0.61259 D23 1.03534 0.00012 0.07829 0.02572 0.10809 1.14342 D24 -2.10706 0.00012 0.07819 0.02563 0.10790 -1.99916 D25 -0.55242 -0.00002 0.00652 0.00207 0.00853 -0.54388 D26 0.55094 0.00003 -0.00753 -0.00232 -0.00972 0.54123 D27 0.56809 0.00003 -0.00498 -0.00088 -0.00614 0.56195 D28 -0.58482 -0.00008 0.00172 -0.00051 0.00150 -0.58332 D29 0.52118 -0.00013 -0.00399 -0.00447 -0.00809 0.51309 D30 -0.67269 -0.00025 -0.01372 -0.00799 -0.02213 -0.69481 D31 0.68558 0.00026 0.01678 0.00906 0.02628 0.71185 D32 -0.51292 0.00016 0.00646 0.00534 0.01147 -0.50145 D33 -1.03930 0.00002 0.00345 0.00157 0.00472 -1.03458 D34 0.04266 0.00007 0.00954 0.00360 0.01314 0.05580 D35 0.01068 0.00003 -0.00105 0.00025 -0.00071 0.00997 D36 1.09264 0.00008 0.00503 0.00228 0.00771 1.10034 D37 1.57160 0.00008 -0.00995 -0.00345 -0.01387 1.55772 D38 0.39114 0.00003 -0.00875 -0.00307 -0.01177 0.37937 D39 0.53305 0.00011 0.00622 0.00255 0.00842 0.54147 D40 -0.64740 0.00007 0.00742 0.00292 0.01053 -0.63688 D41 -1.58505 -0.00010 0.00760 0.00269 0.01063 -1.57442 D42 -0.38015 0.00000 0.01215 0.00439 0.01645 -0.36370 D43 -0.54451 -0.00014 -0.00931 -0.00352 -0.01248 -0.55699 D44 0.66039 -0.00005 -0.00476 -0.00182 -0.00666 0.65373 D45 -0.01069 -0.00003 0.00106 -0.00025 0.00072 -0.00997 D46 -1.08953 -0.00009 -0.00382 -0.00205 -0.00635 -1.09588 D47 1.03916 -0.00002 -0.00357 -0.00162 -0.00498 1.03418 D48 -0.03968 -0.00008 -0.00845 -0.00342 -0.01205 -0.05173 D49 1.02559 -0.00007 -0.00588 -0.00268 -0.00857 1.01702 D50 -0.05502 -0.00009 -0.01185 -0.00452 -0.01670 -0.07172 D51 -0.01065 -0.00003 0.00106 -0.00024 0.00072 -0.00992 D52 -1.09126 -0.00005 -0.00491 -0.00208 -0.00741 -1.09867 D53 -1.56972 -0.00006 -0.00392 -0.00266 -0.00680 -1.57653 D54 -0.44206 -0.00008 0.00198 -0.00074 0.00143 -0.44063 D55 -0.49206 0.00001 -0.01677 -0.00550 -0.02298 -0.51505 D56 0.63560 -0.00001 -0.01086 -0.00357 -0.01475 0.62085 D57 1.57196 0.00011 0.00425 0.00313 0.00747 1.57943 D58 0.46413 0.00016 0.00312 0.00293 0.00590 0.47003 D59 0.48418 0.00001 0.01463 0.00505 0.02035 0.50453 D60 -0.62365 0.00006 0.01350 0.00486 0.01878 -0.60487 D61 0.01064 0.00003 -0.00105 0.00025 -0.00071 0.00993 D62 1.08964 0.00006 0.00501 0.00211 0.00744 1.09707 D63 -1.02347 0.00004 0.00605 0.00250 0.00846 -1.01500 D64 0.05553 0.00007 0.01211 0.00437 0.01662 0.07215 D65 -1.51121 0.00015 0.00361 0.00392 0.00678 -1.50443 D66 -0.40192 0.00004 -0.00033 0.00196 0.00132 -0.40060 D67 -0.38997 0.00014 0.01208 0.00485 0.01708 -0.37289 D68 0.71932 0.00003 0.00814 0.00289 0.01162 0.73094 D69 1.64919 0.00023 0.00806 0.00517 0.01376 1.66295 D70 0.49587 0.00023 0.00876 0.00564 0.01486 0.51073 D71 0.42100 -0.00005 -0.01244 -0.00461 -0.01749 0.40351 D72 -0.73232 -0.00006 -0.01175 -0.00414 -0.01639 -0.74871 D73 0.00399 -0.00005 0.00149 0.00018 0.00184 0.00583 D74 1.06621 -0.00002 0.00085 -0.00007 0.00100 1.06722 D75 -1.06302 -0.00003 0.00073 0.00019 0.00087 -1.06215 D76 -0.00080 0.00000 0.00008 -0.00007 0.00004 -0.00076 D77 -1.05316 0.00003 0.00410 0.00150 0.00587 -1.04730 D78 0.00749 0.00003 0.00245 0.00085 0.00323 0.01071 D79 0.00080 0.00000 -0.00009 0.00007 -0.00004 0.00076 D80 1.06145 0.00000 -0.00173 -0.00059 -0.00268 1.05877 D81 1.08364 0.00004 0.00321 0.00126 0.00447 1.08811 D82 0.01133 0.00000 0.00319 0.00096 0.00405 0.01539 D83 0.00079 0.00000 -0.00009 0.00007 -0.00004 0.00075 D84 -1.07152 -0.00004 -0.00011 -0.00023 -0.00045 -1.07197 D85 -0.01921 -0.00001 -0.00570 -0.00194 -0.00796 -0.02717 D86 1.05831 -0.00003 -0.00197 -0.00109 -0.00310 1.05521 D87 -1.07831 0.00003 -0.00365 -0.00093 -0.00483 -1.08314 D88 -0.00080 0.00000 0.00008 -0.00007 0.00004 -0.00076 D89 -1.64716 -0.00022 -0.00903 -0.00533 -0.01494 -1.66209 D90 -0.41093 0.00007 0.01385 0.00525 0.01959 -0.39134 D91 -0.52396 -0.00023 -0.01612 -0.00795 -0.02453 -0.54849 D92 0.71227 0.00006 0.00676 0.00263 0.00999 0.72226 D93 1.50822 -0.00016 -0.00584 -0.00461 -0.00988 1.49834 D94 0.38905 -0.00012 -0.01240 -0.00479 -0.01736 0.37169 D95 0.38680 -0.00010 -0.00506 -0.00388 -0.00870 0.37810 D96 -0.73237 -0.00006 -0.01162 -0.00407 -0.01618 -0.74856 D97 3.14076 0.00000 -0.00012 -0.00010 -0.00022 3.14054 D98 -0.00069 0.00000 -0.00008 -0.00007 -0.00015 -0.00084 D99 -0.00004 0.00000 -0.00003 -0.00001 -0.00004 -0.00008 D100 -3.14149 0.00000 0.00002 0.00001 0.00003 -3.14146 D101 -3.14067 0.00000 0.00014 0.00006 0.00020 -3.14046 D102 0.00079 0.00000 0.00020 0.00011 0.00031 0.00110 D103 0.00013 0.00000 0.00005 -0.00002 0.00002 0.00015 D104 -3.14159 0.00000 0.00010 0.00002 0.00012 -3.14147 D105 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00008 D106 3.14134 0.00000 -0.00013 0.00003 -0.00010 3.14124 D107 3.14136 0.00000 -0.00008 0.00001 -0.00007 3.14129 D108 -0.00040 0.00000 -0.00018 0.00001 -0.00017 -0.00057 D109 -0.00009 0.00000 -0.00001 0.00003 0.00002 -0.00007 D110 3.14158 0.00000 0.00005 0.00004 0.00009 -3.14152 D111 -3.14155 0.00000 -0.00007 -0.00001 -0.00008 3.14155 D112 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D113 0.00011 0.00000 0.00007 -0.00002 0.00005 0.00016 D114 -3.14102 -0.00001 0.00030 -0.00002 0.00028 -3.14074 D115 -3.14130 0.00000 0.00017 -0.00002 0.00015 -3.14115 D116 0.00075 -0.00001 0.00040 -0.00002 0.00038 0.00113 D117 -0.00003 0.00000 -0.00005 -0.00001 -0.00006 -0.00009 D118 3.14111 0.00001 -0.00028 -0.00001 -0.00029 3.14081 D119 3.14148 0.00000 -0.00011 -0.00002 -0.00012 3.14135 D120 -0.00057 0.00001 -0.00034 -0.00002 -0.00035 -0.00093 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.292944 0.001800 NO RMS Displacement 0.049906 0.001200 NO Predicted change in Energy=-4.539125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 20:36:54 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.581876 -0.019076 0.074383 2 29 0 -0.386302 0.015874 6.167922 3 29 0 1.818078 -0.002044 4.431894 4 29 0 -1.801022 0.007649 4.018370 5 29 0 0.011208 -1.633005 4.239833 6 29 0 1.481704 -1.207881 2.188905 7 29 0 -0.916683 -1.194523 1.947382 8 29 0 -0.939130 1.213983 1.946890 9 29 0 1.464236 1.175384 2.187077 10 29 0 0.020864 1.638392 4.236513 11 7 0 0.250128 -0.006624 -2.019973 12 6 0 1.294453 0.004637 -2.883385 13 6 0 -1.010957 -0.010963 -2.516272 14 6 0 1.118369 0.011914 -4.278539 15 1 0 2.290876 0.007668 -2.447150 16 6 0 -1.276774 -0.004380 -3.897637 17 1 0 -1.822069 -0.019911 -1.791827 18 6 0 -0.191634 0.007207 -4.793201 19 1 0 1.983955 0.021220 -4.934072 20 1 0 -2.303209 -0.008131 -4.251922 21 1 0 -0.362659 0.011806 -5.867787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.170073 0.000000 3 Cu 4.529502 2.805959 0.000000 4 Cu 4.608031 2.573340 3.642662 0.000000 5 Cu 4.503487 2.567945 2.441660 2.454581 0.000000 6 Cu 2.587306 4.562850 2.568694 3.949778 2.559178 7 Cu 2.671231 4.422593 3.882490 2.552698 2.511688 8 Cu 2.709276 4.422465 3.905914 2.547377 3.777045 9 Cu 2.582396 4.540494 2.559442 3.921627 3.769900 10 Cu 4.515004 2.555130 2.441143 2.454828 3.271412 11 N 2.120505 8.212623 6.639660 6.377226 6.472045 12 C 3.042486 9.206043 7.333998 7.564139 7.420837 13 C 3.041164 8.706673 7.502035 6.582256 7.022876 14 C 4.385968 10.554269 8.738502 8.795542 8.746097 15 H 3.046232 9.021464 6.895279 7.651574 7.252891 16 C 4.385400 10.104892 8.885899 7.933356 8.398198 17 H 3.043302 8.088283 7.210110 5.810300 6.507219 18 C 4.928731 10.962855 9.441473 8.957339 9.182981 19 H 5.201161 11.352199 9.367463 9.719694 9.528311 20 H 5.200072 10.594728 9.612165 8.285540 8.950231 21 H 6.016850 12.035733 10.528021 9.990245 10.247397 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410554 0.000000 8 Cu 3.432847 2.408611 0.000000 9 Cu 2.383330 3.367891 2.415647 0.000000 10 Cu 3.798424 3.760921 2.518747 2.549096 0.000000 11 N 4.546918 4.302611 4.317432 4.535468 6.473196 12 C 5.218562 5.446413 5.457377 5.206636 7.415129 13 C 5.457533 4.618864 4.628765 5.445686 7.027456 14 C 6.591490 6.660256 6.665901 6.578561 8.738195 15 H 4.860589 5.571859 5.585313 4.850046 7.244554 16 C 6.789964 5.975814 5.979708 6.777073 8.399224 17 H 5.307770 4.022576 4.034858 5.297189 6.518225 18 C 7.281917 6.885151 6.887952 7.268482 9.178326 19 H 7.245671 7.566118 7.570650 7.232770 9.516754 20 H 7.566322 6.462302 6.463710 7.553480 8.953541 21 H 8.354615 7.927107 7.927593 8.341001 10.241570 11 12 13 14 15 11 N 0.000000 12 C 1.355073 0.000000 13 C 1.355236 2.334509 0.000000 14 C 2.419774 1.406241 2.764080 0.000000 15 H 2.085027 1.087736 3.302609 2.174575 0.000000 16 C 2.420135 2.764054 1.406723 2.425296 3.851258 17 H 2.084760 3.302243 1.087567 3.851094 4.164916 18 C 2.808227 2.419888 2.419923 1.407483 3.415672 19 H 3.391003 2.163563 3.849193 1.085840 2.505826 20 H 3.391331 3.849186 2.163887 3.421741 4.935897 21 H 3.896347 3.413609 3.413716 2.172362 4.329206 16 17 18 19 20 16 C 0.000000 17 H 2.175321 0.000000 18 C 1.407017 3.415743 0.000000 19 H 3.421579 4.935708 2.180190 0.000000 20 H 1.085865 2.506731 2.179901 4.341194 0.000000 21 H 2.171948 4.329472 1.088120 2.525571 2.525302 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3170177 0.0909528 0.0878138 Leave Link 202 at Tue Jul 29 20:37:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3690.6671339209 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 20:37:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6754 LenP2D= 26333. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 20:37:35 2008, MaxMem= 1009254400 cpu: 25.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 20:37:49 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2364.14798393611 Leave Link 401 at Tue Jul 29 20:38:17 2008, MaxMem= 1009254400 cpu: 60.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06212561880 DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06212561880 IErMin= 1 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.88D-04 MaxDP=1.50D-02 OVMax= 2.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.94D-04 CP: 1.00D+00 E= -2210.06501332180 Delta-E= -0.002887702994 Rises=F Damp=T DIIS: error= 2.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06501332180 IErMin= 2 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 9.07D-04 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.103D+01 0.203D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+01 0.201D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.78D-04 MaxDP=8.79D-03 DE=-2.89D-03 OVMax= 1.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 1.00D+00 2.12D+00 E= -2210.06800167740 Delta-E= -0.002988355604 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06800167740 IErMin= 3 ErrMin= 6.68D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 9.07D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: -0.751D+00 0.144D+01 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.144D+01 0.311D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=3.99D-03 DE=-2.99D-03 OVMax= 3.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.36D-05 CP: 1.00D+00 2.14D+00 4.69D-01 E= -2210.06823946154 Delta-E= -0.000237784142 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06823946154 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.34D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.337D+00 0.644D+00 0.188D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.336D+00 0.643D+00 0.188D+00 0.506D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=5.86D-04 DE=-2.38D-04 OVMax= 2.71D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 2.15D+00 5.25D-01 8.83D-01 E= -2210.06825046093 Delta-E= -0.000010999390 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06825046093 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.791D-02 0.393D-01 0.335D+00 0.623D+00 Coeff: -0.537D-02 0.791D-02 0.393D-01 0.335D+00 0.623D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.39D-04 DE=-1.10D-05 OVMax= 3.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 2.16D+00 5.43D-01 1.05D+00 1.11D+00 E= -2210.06825317952 Delta-E= -0.000002718589 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06825317952 IErMin= 6 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-01-0.100D+00-0.151D-02 0.172D+00 0.511D+00 0.366D+00 Coeff: 0.514D-01-0.100D+00-0.151D-02 0.172D+00 0.511D+00 0.366D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.74D-04 DE=-2.72D-06 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 2.16D+00 5.63D-01 1.10D+00 1.21D+00 CP: 6.16D-01 E= -2210.06825502907 Delta-E= -0.000001849553 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06825502907 IErMin= 7 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-01-0.627D-01-0.949D-02 0.234D-01 0.145D+00 0.248D+00 Coeff-Com: 0.623D+00 Coeff: 0.325D-01-0.627D-01-0.949D-02 0.234D-01 0.145D+00 0.248D+00 Coeff: 0.623D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=1.39D-04 DE=-1.85D-06 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 2.16D+00 5.75D-01 1.15D+00 1.26D+00 CP: 8.05D-01 1.06D+00 E= -2210.06825540968 Delta-E= -0.000000380601 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06825540968 IErMin= 8 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.216D-01-0.794D-02-0.423D-01-0.622D-01 0.841D-01 Coeff-Com: 0.535D+00 0.503D+00 Coeff: 0.114D-01-0.216D-01-0.794D-02-0.423D-01-0.622D-01 0.841D-01 Coeff: 0.535D+00 0.503D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=7.99D-05 DE=-3.81D-07 OVMax= 8.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 2.16D+00 5.82D-01 1.18D+00 1.34D+00 CP: 8.86D-01 1.26D+00 8.22D-01 E= -2210.06825558138 Delta-E= -0.000000171704 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06825558138 IErMin= 9 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-03 0.167D-02-0.358D-02-0.412D-01-0.891D-01-0.342D-02 Coeff-Com: 0.227D+00 0.356D+00 0.553D+00 Coeff: -0.668D-03 0.167D-02-0.358D-02-0.412D-01-0.891D-01-0.342D-02 Coeff: 0.227D+00 0.356D+00 0.553D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.75D-05 DE=-1.72D-07 OVMax= 3.90D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 2.16D+00 5.84D-01 1.20D+00 1.39D+00 CP: 9.25D-01 1.38D+00 9.26D-01 9.12D-01 E= -2210.06825560811 Delta-E= -0.000000026730 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06825560811 IErMin=10 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.699D-02-0.673D-03-0.206D-01-0.531D-01-0.210D-01 Coeff-Com: 0.353D-01 0.164D+00 0.423D+00 0.469D+00 Coeff: -0.354D-02 0.699D-02-0.673D-03-0.206D-01-0.531D-01-0.210D-01 Coeff: 0.353D-01 0.164D+00 0.423D+00 0.469D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.45D-05 DE=-2.67D-08 OVMax= 1.37D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.56D-07 CP: 1.00D+00 2.16D+00 5.84D-01 1.20D+00 1.40D+00 CP: 9.47D-01 1.41D+00 9.69D-01 9.87D-01 7.76D-01 E= -2210.06825561336 Delta-E= -0.000000005250 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06825561336 IErMin=11 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 4.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.386D-02 0.203D-03-0.511D-02-0.164D-01-0.110D-01 Coeff-Com: -0.228D-01 0.458D-01 0.185D+00 0.326D+00 0.496D+00 Coeff: -0.198D-02 0.386D-02 0.203D-03-0.511D-02-0.164D-01-0.110D-01 Coeff: -0.228D-01 0.458D-01 0.185D+00 0.326D+00 0.496D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=6.32D-06 DE=-5.25D-09 OVMax= 2.65D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 2.16D+00 5.84D-01 1.20D+00 1.40D+00 CP: 9.52D-01 1.42D+00 9.93D-01 9.57D-01 8.09D-01 CP: 6.39D-01 E= -2210.06825561410 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06825561410 IErMin=12 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.126D-02 0.214D-03-0.207D-03-0.200D-02-0.279D-02 Coeff-Com: -0.153D-01 0.856D-03 0.477D-01 0.113D+00 0.325D+00 0.534D+00 Coeff: -0.653D-03 0.126D-02 0.214D-03-0.207D-03-0.200D-02-0.279D-02 Coeff: -0.153D-01 0.856D-03 0.477D-01 0.113D+00 0.325D+00 0.534D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.23D-06 DE=-7.41D-10 OVMax= 7.98D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.22D-08 CP: 1.00D+00 2.16D+00 5.85D-01 1.20D+00 1.40D+00 CP: 9.50D-01 1.42D+00 1.00D+00 9.81D-01 7.96D-01 CP: 7.17D-01 7.41D-01 E= -2210.06825561413 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06825561413 IErMin=13 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-04 0.116D-03 0.130D-03 0.963D-03 0.188D-02-0.116D-03 Coeff-Com: -0.788D-02-0.106D-01-0.268D-02 0.146D-01 0.134D+00 0.386D+00 Coeff-Com: 0.484D+00 Coeff: -0.646D-04 0.116D-03 0.130D-03 0.963D-03 0.188D-02-0.116D-03 Coeff: -0.788D-02-0.106D-01-0.268D-02 0.146D-01 0.134D+00 0.386D+00 Coeff: 0.484D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=1.02D-06 DE=-3.55D-11 OVMax= 5.78D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 2.16D+00 5.85D-01 1.20D+00 1.40D+00 CP: 9.51D-01 1.42D+00 9.97D-01 9.96D-01 8.09D-01 CP: 7.33D-01 7.77D-01 7.81D-01 E= -2210.06825561415 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.06825561415 IErMin=14 ErrMin= 7.50D-08 ErrMax= 7.50D-08 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-04-0.127D-03 0.578D-04 0.704D-03 0.166D-02 0.437D-03 Coeff-Com: -0.336D-02-0.734D-02-0.107D-01-0.627D-02 0.412D-01 0.190D+00 Coeff-Com: 0.321D+00 0.472D+00 Coeff: 0.630D-04-0.127D-03 0.578D-04 0.704D-03 0.166D-02 0.437D-03 Coeff: -0.336D-02-0.734D-02-0.107D-01-0.627D-02 0.412D-01 0.190D+00 Coeff: 0.321D+00 0.472D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.59D-07 DE=-1.27D-11 OVMax= 1.95D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.16D+00 5.85D-01 1.20D+00 1.40D+00 CP: 9.52D-01 1.42D+00 9.98D-01 9.96D-01 8.16D-01 CP: 7.35D-01 8.00D-01 8.29D-01 6.91D-01 E= -2210.06825561419 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.06825561419 IErMin=15 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04-0.130D-03 0.176D-04 0.345D-03 0.920D-03 0.390D-03 Coeff-Com: -0.976D-03-0.326D-02-0.851D-02-0.779D-02 0.237D-02 0.641D-01 Coeff-Com: 0.139D+00 0.380D+00 0.433D+00 Coeff: 0.660D-04-0.130D-03 0.176D-04 0.345D-03 0.920D-03 0.390D-03 Coeff: -0.976D-03-0.326D-02-0.851D-02-0.779D-02 0.237D-02 0.641D-01 Coeff: 0.139D+00 0.380D+00 0.433D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.61D-07 DE=-4.09D-11 OVMax= 6.11D-07 SCF Done: E(RB+HF-LYP) = -2210.06825561 A.U. after 15 cycles Convg = 0.9995D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521166421786D+03 PE=-1.276473238152D+04 EE= 5.342830570198D+03 Leave Link 502 at Tue Jul 29 20:49:09 2008, MaxMem= 1009254400 cpu: 2496.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6754 LenP2D= 26333. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 20:49:34 2008, MaxMem= 1009254400 cpu: 46.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 20:49:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 20:52:24 2008, MaxMem= 1009254400 cpu: 582.5 (Enter /share/apps//g03/l716.exe) Dipole =-6.31516426D-02 2.95281464D-03-3.83399060D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001096765 -0.000017206 -0.003384333 2 29 -0.002071323 0.000056830 0.001605152 3 29 0.001084232 -0.000151943 -0.001217908 4 29 0.000091902 -0.000178627 0.000193776 5 29 0.000695645 0.000568749 0.000224191 6 29 0.000021789 -0.001355588 -0.000253429 7 29 -0.000677958 -0.000714088 0.000273169 8 29 -0.000550279 0.001037037 0.000177080 9 29 -0.000308638 0.001207311 -0.000548654 10 29 0.000519948 -0.000473994 0.000211097 11 7 0.000779825 0.000008511 0.006732746 12 6 0.005404883 0.000051895 -0.004354946 13 6 -0.006538508 -0.000004957 -0.002942864 14 6 -0.000200937 0.000008801 0.001926496 15 1 -0.001275178 -0.000000846 0.000497943 16 6 0.000556347 -0.000003620 0.002220250 17 1 0.001326296 0.000000744 -0.000045087 18 6 -0.000199058 -0.000036150 -0.002725506 19 1 -0.000217482 -0.000025793 0.000280971 20 1 0.000309715 -0.000012951 0.000159170 21 1 0.000152012 0.000035883 0.000970685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006732746 RMS 0.001767143 Leave Link 716 at Tue Jul 29 20:52:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004051872 RMS 0.000526935 Search for a local minimum. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 2.14D+00 RLast= 4.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.01123 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02178 0.02210 0.02343 Eigenvalues --- 0.02517 0.03059 0.03811 0.05586 0.06353 Eigenvalues --- 0.06467 0.06743 0.06818 0.06910 0.07027 Eigenvalues --- 0.07512 0.07845 0.08033 0.08081 0.08184 Eigenvalues --- 0.08875 0.09324 0.09464 0.09695 0.10526 Eigenvalues --- 0.10933 0.12078 0.12293 0.12822 0.13406 Eigenvalues --- 0.13496 0.14776 0.16000 0.16001 0.16002 Eigenvalues --- 0.16138 0.19250 0.22006 0.23327 0.24101 Eigenvalues --- 0.24897 0.33177 0.33646 0.33968 0.34104 Eigenvalues --- 0.36624 0.41025 0.44486 0.45775 0.46084 Eigenvalues --- 0.54812 1.253881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25741570D-04. Quartic linear search produced a step of 0.54470. Iteration 1 RMS(Cart)= 0.04593879 RMS(Int)= 0.00195207 Iteration 2 RMS(Cart)= 0.00164952 RMS(Int)= 0.00145696 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00145696 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88930 0.00009 -0.00921 -0.00798 -0.01673 4.87257 R2 5.04790 0.00056 -0.01254 -0.00471 -0.01767 5.03023 R3 5.11979 0.00057 -0.00398 0.00226 -0.00201 5.11778 R4 4.88002 -0.00006 -0.01098 -0.01040 -0.02086 4.85916 R5 4.00717 -0.00270 0.00817 -0.00325 0.00491 4.01209 R6 5.30249 0.00135 0.03754 0.04470 0.08267 5.38517 R7 4.86291 -0.00011 -0.00330 -0.00323 -0.00621 4.85670 R8 4.85271 0.00041 -0.01318 -0.00777 -0.02163 4.83108 R9 4.82850 0.00042 -0.01499 -0.00912 -0.02477 4.80373 R10 4.61407 -0.00021 0.00158 0.00056 0.00237 4.61644 R11 4.85413 0.00004 0.00520 0.00363 0.00874 4.86286 R12 4.83665 0.00014 0.00262 0.00219 0.00468 4.84133 R13 4.61309 -0.00008 -0.00065 -0.00069 -0.00108 4.61202 R14 4.63849 -0.00006 0.00082 0.00058 0.00186 4.64034 R15 4.82390 0.00016 -0.00119 -0.00030 -0.00171 4.82219 R16 4.81384 0.00029 -0.00153 0.00053 -0.00138 4.81247 R17 4.63895 -0.00007 0.00350 0.00320 0.00708 4.64603 R18 4.83615 0.00020 -0.00040 0.00130 0.00157 4.83772 R19 4.74640 0.00003 -0.01392 -0.01138 -0.02559 4.72082 R20 4.55529 0.00017 0.00047 0.00058 0.00201 4.55730 R21 4.50384 0.00065 -0.01062 -0.00511 -0.01716 4.48668 R22 4.55162 0.00041 -0.00314 -0.00083 -0.00520 4.54642 R23 4.56491 0.00009 0.00124 0.00039 0.00244 4.56735 R24 4.75974 0.00001 -0.01100 -0.00920 -0.02042 4.73932 R25 4.81709 0.00022 -0.00437 -0.00171 -0.00563 4.81147 R26 2.56072 0.00382 -0.00204 0.00004 -0.00201 2.55871 R27 2.56103 0.00405 -0.00232 -0.00007 -0.00239 2.55864 R28 2.65741 -0.00136 0.00084 0.00007 0.00091 2.65832 R29 2.05552 -0.00097 0.00056 0.00000 0.00056 2.05608 R30 2.65832 -0.00158 0.00115 0.00009 0.00124 2.65956 R31 2.05520 -0.00102 0.00052 -0.00007 0.00045 2.05565 R32 2.65976 0.00090 -0.00015 -0.00005 -0.00020 2.65955 R33 2.05194 -0.00034 0.00012 0.00000 0.00012 2.05206 R34 2.65888 0.00118 -0.00045 -0.00007 -0.00052 2.65836 R35 2.05199 -0.00034 0.00012 -0.00001 0.00011 2.05210 R36 2.05625 -0.00098 0.00059 0.00003 0.00061 2.05686 A1 1.40962 0.00004 0.00318 0.00233 0.00545 1.41507 A2 2.61455 -0.00005 0.02040 0.01466 0.02880 2.64335 A3 1.39142 0.00001 0.00071 0.00015 0.00074 1.39215 A4 2.22351 0.00001 -0.03404 -0.02683 -0.05811 2.16540 A5 2.20448 -0.00002 -0.03667 -0.02923 -0.06344 2.14104 A6 2.60365 -0.00006 0.01763 0.01176 0.02150 2.62515 A7 1.48576 -0.00022 0.00675 0.00375 0.01057 1.49634 A8 1.38525 -0.00025 -0.00872 -0.00943 -0.01872 1.36654 A9 2.02680 0.00002 -0.00951 -0.00819 -0.01753 2.00927 A10 2.01650 -0.00001 -0.01063 -0.00923 -0.01975 1.99675 A11 1.70721 0.00010 -0.00926 -0.00700 -0.01656 1.69065 A12 1.46838 -0.00006 -0.01503 -0.01338 -0.02904 1.43934 A13 1.72052 0.00011 -0.00731 -0.00530 -0.01287 1.70764 A14 2.08144 0.00017 -0.00511 -0.00298 -0.00845 2.07299 A15 2.08488 0.00016 -0.00477 -0.00295 -0.00811 2.07678 A16 1.71135 -0.00001 -0.00760 -0.00673 -0.01482 1.69653 A17 1.45862 -0.00009 -0.01555 -0.01400 -0.03019 1.42843 A18 1.69898 -0.00003 -0.00943 -0.00833 -0.01821 1.68077 A19 2.19444 0.00032 0.01059 0.01150 0.02240 2.21684 A20 2.11298 0.00003 0.00305 0.00268 0.00576 2.11875 A21 1.67798 0.00009 0.01535 0.01385 0.02983 1.70782 A22 1.80140 0.00001 0.00672 0.00524 0.01214 1.81354 A23 1.81408 0.00012 0.00794 0.00727 0.01539 1.82946 A24 2.14538 -0.00013 0.00127 0.00043 0.00194 2.14732 A25 2.13111 0.00002 -0.00651 -0.00449 -0.01155 2.11955 A26 1.78767 -0.00010 0.00182 0.00114 0.00279 1.79046 A27 1.73404 -0.00012 -0.00570 -0.00558 -0.01153 1.72251 A28 1.55789 -0.00007 -0.00164 -0.00182 -0.00350 1.55438 A29 2.16033 -0.00001 0.00333 0.00311 0.00667 2.16700 A30 2.10545 -0.00009 -0.00030 -0.00103 -0.00127 2.10418 A31 1.84005 0.00007 0.00848 0.00792 0.01672 1.85676 A32 1.74995 -0.00006 -0.00362 -0.00353 -0.00738 1.74258 A33 1.58563 0.00005 0.00176 0.00174 0.00349 1.58912 A34 2.13702 -0.00005 0.00019 0.00014 0.00051 2.13753 A35 2.08402 -0.00010 -0.00345 -0.00360 -0.00701 2.07701 A36 1.82162 0.00004 0.00594 0.00573 0.01192 1.83355 A37 1.54552 0.00000 -0.00339 -0.00267 -0.00610 1.53943 A38 1.73631 -0.00011 -0.00556 -0.00536 -0.01114 1.72516 A39 2.15556 -0.00011 0.00295 0.00192 0.00513 2.16068 A40 2.15112 0.00005 -0.00344 -0.00180 -0.00577 2.14535 A41 1.80504 -0.00006 0.00425 0.00332 0.00746 1.81250 A42 1.59414 0.00002 0.00327 0.00275 0.00611 1.60026 A43 1.75704 -0.00011 -0.00251 -0.00299 -0.00560 1.75144 A44 2.11694 0.00007 0.00291 0.00274 0.00558 2.12252 A45 2.19274 0.00031 0.01050 0.01137 0.02214 2.21488 A46 1.67810 0.00006 0.01524 0.01352 0.02939 1.70750 A47 1.81329 0.00002 0.00849 0.00677 0.01547 1.82876 A48 1.80095 0.00010 0.00598 0.00547 0.01158 1.81254 A49 2.10458 -0.00037 0.00036 -0.00104 -0.00068 2.10390 A50 2.10279 0.00057 -0.00082 0.00104 0.00022 2.10301 A51 2.07582 -0.00020 0.00046 0.00000 0.00046 2.07628 A52 2.13612 -0.00075 0.00030 0.00006 0.00036 2.13648 A53 2.03809 -0.00062 0.00193 0.00023 0.00216 2.04025 A54 2.10898 0.00137 -0.00223 -0.00029 -0.00252 2.10646 A55 2.13581 -0.00076 0.00038 -0.00011 0.00027 2.13608 A56 2.03765 -0.00049 0.00167 0.00034 0.00201 2.03966 A57 2.10973 0.00125 -0.00205 -0.00023 -0.00227 2.10745 A58 2.07066 0.00082 -0.00069 -0.00005 -0.00074 2.06992 A59 2.09345 -0.00051 0.00034 0.00000 0.00034 2.09379 A60 2.11908 -0.00032 0.00036 0.00005 0.00040 2.11948 A61 2.07069 0.00082 -0.00078 0.00014 -0.00064 2.07004 A62 2.09323 -0.00046 0.00020 -0.00013 0.00007 2.09330 A63 2.11927 -0.00036 0.00058 -0.00001 0.00057 2.11984 A64 2.07728 0.00007 0.00033 -0.00004 0.00030 2.07757 A65 2.10295 -0.00003 -0.00023 -0.00005 -0.00028 2.10266 A66 2.10296 -0.00004 -0.00010 0.00009 -0.00001 2.10295 D1 -0.65628 -0.00008 -0.00096 -0.00244 -0.00297 -0.65924 D2 0.54363 -0.00022 -0.00353 -0.00482 -0.00818 0.53545 D3 2.90481 0.00001 0.06607 0.05446 0.12297 3.02778 D4 -2.17847 -0.00013 0.06350 0.05209 0.11776 -2.06071 D5 0.62346 -0.00013 0.00924 0.00658 0.01661 0.64007 D6 -0.59473 -0.00004 0.00570 0.00405 0.01022 -0.58452 D7 -2.23424 -0.00003 0.04109 0.03167 0.06708 -2.16716 D8 2.83075 0.00007 0.03755 0.02915 0.06069 2.89144 D9 -0.61905 0.00013 -0.00859 -0.00618 -0.01553 -0.63458 D10 0.57998 0.00000 -0.00731 -0.00563 -0.01344 0.56654 D11 2.26550 0.00006 -0.03642 -0.02746 -0.05744 2.20806 D12 -2.81865 -0.00007 -0.03513 -0.02691 -0.05536 -2.87401 D13 0.67339 0.00011 0.00320 0.00453 0.00747 0.68086 D14 -0.54505 0.00021 0.00337 0.00478 0.00807 -0.53698 D15 -2.91745 -0.00001 -0.06837 -0.05632 -0.12628 -3.04374 D16 2.14729 0.00009 -0.06820 -0.05608 -0.12568 2.02162 D17 -1.13389 -0.00010 -0.05750 -0.04940 -0.10967 -1.24356 D18 2.00671 -0.00010 -0.05760 -0.04952 -0.10989 1.89682 D19 -2.56610 -0.00003 -0.02202 -0.01644 -0.03250 -2.59860 D20 0.57450 -0.00003 -0.02212 -0.01656 -0.03272 0.54178 D21 2.53000 0.00001 0.01648 0.01191 0.02265 2.55264 D22 -0.61259 0.00001 0.01638 0.01179 0.02242 -0.59016 D23 1.14342 0.00014 0.05888 0.05102 0.11245 1.25588 D24 -1.99916 0.00013 0.05877 0.05090 0.11223 -1.88693 D25 -0.54388 -0.00007 0.00465 0.00341 0.00790 -0.53598 D26 0.54123 0.00008 -0.00529 -0.00378 -0.00887 0.53236 D27 0.56195 0.00006 -0.00335 -0.00249 -0.00604 0.55591 D28 -0.58332 -0.00012 0.00082 -0.00007 0.00094 -0.58238 D29 0.51309 -0.00017 -0.00441 -0.00558 -0.00967 0.50342 D30 -0.69481 -0.00033 -0.01205 -0.01288 -0.02527 -0.72009 D31 0.71185 0.00035 0.01431 0.01480 0.02947 0.74132 D32 -0.50145 0.00020 0.00625 0.00730 0.01332 -0.48813 D33 -1.03458 0.00005 0.00257 0.00294 0.00522 -1.02935 D34 0.05580 0.00011 0.00716 0.00722 0.01439 0.07019 D35 0.00997 0.00006 -0.00039 0.00076 0.00045 0.01042 D36 1.10034 0.00013 0.00420 0.00503 0.00962 1.10996 D37 1.55772 0.00013 -0.00756 -0.00426 -0.01212 1.54561 D38 0.37937 0.00006 -0.00641 -0.00483 -0.01107 0.36830 D39 0.54147 0.00017 0.00459 0.00647 0.01070 0.55217 D40 -0.63688 0.00010 0.00573 0.00590 0.01174 -0.62514 D41 -1.57442 -0.00017 0.00579 0.00264 0.00855 -1.56587 D42 -0.36370 -0.00004 0.00896 0.00716 0.01594 -0.34775 D43 -0.55699 -0.00020 -0.00680 -0.00843 -0.01491 -0.57189 D44 0.65373 -0.00007 -0.00363 -0.00390 -0.00751 0.64622 D45 -0.00997 -0.00006 0.00039 -0.00075 -0.00044 -0.01041 D46 -1.09588 -0.00016 -0.00346 -0.00468 -0.00862 -1.10450 D47 1.03418 -0.00003 -0.00271 -0.00303 -0.00555 1.02863 D48 -0.05173 -0.00013 -0.00657 -0.00696 -0.01373 -0.06547 D49 1.01702 -0.00011 -0.00467 -0.00534 -0.00994 1.00708 D50 -0.07172 -0.00014 -0.00910 -0.00905 -0.01846 -0.09019 D51 -0.00992 -0.00006 0.00039 -0.00075 -0.00044 -0.01036 D52 -1.09867 -0.00009 -0.00404 -0.00446 -0.00896 -1.10762 D53 -1.57653 -0.00006 -0.00371 -0.00338 -0.00734 -1.58387 D54 -0.44063 -0.00011 0.00078 -0.00019 0.00072 -0.43991 D55 -0.51505 0.00004 -0.01252 -0.01015 -0.02322 -0.53827 D56 0.62085 -0.00001 -0.00803 -0.00696 -0.01516 0.60570 D57 1.57943 0.00009 0.00407 0.00416 0.00839 1.58782 D58 0.47003 0.00019 0.00321 0.00422 0.00739 0.47741 D59 0.50453 -0.00002 0.01108 0.00933 0.02093 0.52546 D60 -0.60487 0.00008 0.01023 0.00939 0.01993 -0.58495 D61 0.00993 0.00006 -0.00039 0.00075 0.00044 0.01037 D62 1.09707 0.00009 0.00405 0.00443 0.00879 1.10586 D63 -1.01500 0.00008 0.00461 0.00496 0.00942 -1.00558 D64 0.07215 0.00011 0.00905 0.00865 0.01777 0.08992 D65 -1.50443 0.00028 0.00369 0.00551 0.00859 -1.49584 D66 -0.40060 0.00008 0.00072 0.00161 0.00209 -0.39850 D67 -0.37289 0.00025 0.00930 0.00992 0.01936 -0.35354 D68 0.73094 0.00004 0.00633 0.00602 0.01286 0.74380 D69 1.66295 0.00028 0.00749 0.00897 0.01691 1.67986 D70 0.51073 0.00029 0.00809 0.00934 0.01785 0.52857 D71 0.40351 -0.00009 -0.00953 -0.00871 -0.01862 0.38490 D72 -0.74871 -0.00007 -0.00893 -0.00834 -0.01768 -0.76639 D73 0.00583 -0.00007 0.00100 0.00025 0.00139 0.00722 D74 1.06722 -0.00006 0.00055 -0.00002 0.00068 1.06790 D75 -1.06215 -0.00001 0.00047 0.00023 0.00072 -1.06142 D76 -0.00076 0.00000 0.00002 -0.00004 0.00001 -0.00075 D77 -1.04730 0.00004 0.00320 0.00290 0.00628 -1.04101 D78 0.01071 0.00002 0.00176 0.00156 0.00324 0.01396 D79 0.00076 0.00000 -0.00002 0.00004 -0.00001 0.00074 D80 1.05877 -0.00002 -0.00146 -0.00130 -0.00306 1.05571 D81 1.08811 0.00004 0.00243 0.00252 0.00494 1.09305 D82 0.01539 -0.00002 0.00221 0.00163 0.00372 0.01911 D83 0.00075 0.00000 -0.00002 0.00004 -0.00002 0.00073 D84 -1.07197 -0.00006 -0.00025 -0.00085 -0.00124 -1.07321 D85 -0.02717 0.00002 -0.00434 -0.00353 -0.00822 -0.03539 D86 1.05521 -0.00006 -0.00169 -0.00192 -0.00370 1.05151 D87 -1.08314 0.00007 -0.00263 -0.00166 -0.00451 -1.08765 D88 -0.00076 0.00000 0.00002 -0.00004 0.00001 -0.00075 D89 -1.66209 -0.00024 -0.00814 -0.00923 -0.01782 -1.67992 D90 -0.39134 0.00012 0.01067 0.00990 0.02105 -0.37029 D91 -0.54849 -0.00028 -0.01336 -0.01344 -0.02719 -0.57567 D92 0.72226 0.00008 0.00544 0.00570 0.01169 0.73395 D93 1.49834 -0.00026 -0.00538 -0.00694 -0.01193 1.48642 D94 0.37169 -0.00021 -0.00945 -0.00980 -0.01937 0.35232 D95 0.37810 -0.00013 -0.00474 -0.00534 -0.00998 0.36812 D96 -0.74856 -0.00008 -0.00882 -0.00819 -0.01742 -0.76598 D97 3.14054 0.00000 -0.00012 -0.00013 -0.00025 3.14029 D98 -0.00084 0.00000 -0.00008 -0.00013 -0.00021 -0.00105 D99 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 -0.00011 D100 -3.14146 0.00000 0.00002 -0.00001 0.00001 -3.14145 D101 -3.14046 0.00000 0.00011 0.00011 0.00022 -3.14025 D102 0.00110 0.00000 0.00017 0.00014 0.00030 0.00140 D103 0.00015 0.00000 0.00001 -0.00001 0.00000 0.00015 D104 -3.14147 0.00000 0.00007 0.00002 0.00009 -3.14138 D105 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D106 3.14124 0.00001 -0.00005 0.00003 -0.00002 3.14122 D107 3.14129 0.00000 -0.00004 0.00002 -0.00002 3.14127 D108 -0.00057 0.00001 -0.00009 0.00003 -0.00006 -0.00064 D109 -0.00007 0.00000 0.00001 0.00003 0.00005 -0.00002 D110 -3.14152 0.00000 0.00005 0.00003 0.00008 -3.14143 D111 3.14155 0.00000 -0.00004 0.00000 -0.00004 3.14151 D112 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D113 0.00016 0.00000 0.00003 0.00000 0.00003 0.00019 D114 -3.14074 -0.00002 0.00015 -0.00001 0.00014 -3.14060 D115 -3.14115 -0.00001 0.00008 -0.00001 0.00007 -3.14109 D116 0.00113 -0.00002 0.00021 -0.00002 0.00018 0.00131 D117 -0.00009 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 D118 3.14081 0.00002 -0.00016 -0.00002 -0.00017 3.14064 D119 3.14135 0.00000 -0.00007 -0.00003 -0.00009 3.14126 D120 -0.00093 0.00002 -0.00019 -0.00002 -0.00021 -0.00114 Item Value Threshold Converged? Maximum Force 0.004052 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.273665 0.001800 NO RMS Displacement 0.046376 0.001200 NO Predicted change in Energy=-9.334380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 20:52:47 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.703853 -0.026787 0.077758 2 29 0 -0.531119 0.021926 6.114676 3 29 0 1.797271 -0.001871 4.471852 4 29 0 -1.852521 0.009623 3.910380 5 29 0 -0.026875 -1.605290 4.208477 6 29 0 1.529793 -1.209152 2.215109 7 29 0 -0.859726 -1.191787 1.889832 8 29 0 -0.886114 1.213925 1.885256 9 29 0 1.508484 1.164993 2.209448 10 29 0 -0.012113 1.613548 4.201758 11 7 0 0.300142 -0.009468 -2.006539 12 6 0 1.314121 0.004526 -2.903753 13 6 0 -0.975891 -0.013661 -2.459267 14 6 0 1.091767 0.014772 -4.292755 15 1 0 2.325752 0.007357 -2.503248 16 6 0 -1.289034 -0.004178 -3.831333 17 1 0 -1.763577 -0.024779 -1.709104 18 6 0 -0.234833 0.010196 -4.762664 19 1 0 1.934937 0.026238 -4.976944 20 1 0 -2.327040 -0.007851 -4.150337 21 1 0 -0.441968 0.016917 -5.831196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.162135 0.000000 3 Cu 4.528161 2.849709 0.000000 4 Cu 4.607100 2.570054 3.692746 0.000000 5 Cu 4.482017 2.556499 2.442914 2.455563 0.000000 6 Cu 2.578455 4.579251 2.573317 3.974847 2.560012 7 Cu 2.661882 4.407992 3.891319 2.551792 2.498148 8 Cu 2.708211 4.408501 3.920356 2.546648 3.752815 9 Cu 2.571357 4.551636 2.561921 3.940102 3.745385 10 Cu 4.495630 2.542024 2.440574 2.458573 3.218879 11 N 2.123106 8.163708 6.649136 6.296368 6.424953 12 C 3.043488 9.205286 7.391416 7.513991 7.414418 13 C 3.042731 8.585546 7.465319 6.429730 6.920458 14 C 4.387891 10.533206 8.792971 8.715520 8.726220 15 H 3.048493 9.079126 6.995098 7.654580 7.292649 16 C 4.387836 9.974879 8.858226 7.762205 8.294284 17 H 3.046489 7.920397 7.133329 5.620293 6.366469 18 C 4.930739 10.881381 9.455468 8.822619 9.117808 19 H 5.202730 11.362460 9.449841 9.660727 9.533234 20 H 5.202255 10.420975 9.557830 8.074690 8.815460 21 H 6.019183 11.946207 10.543593 9.843171 10.178355 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.411620 0.000000 8 Cu 3.437544 2.405861 0.000000 9 Cu 2.374247 3.356335 2.416939 0.000000 10 Cu 3.780461 3.732741 2.507939 2.546118 0.000000 11 N 4.557806 4.233779 4.248525 4.540264 6.424534 12 C 5.265195 5.397707 5.407244 5.246837 7.405143 13 C 5.436676 4.507343 4.515519 5.418326 6.924301 14 C 6.636426 6.594580 6.596802 6.616291 8.713862 15 H 4.937239 5.557370 5.570534 4.921133 7.280286 16 C 6.779174 5.858877 5.858797 6.759002 8.293257 17 H 5.258182 3.889884 3.901763 5.241851 6.378875 18 C 7.300002 6.789032 6.787339 7.278946 9.109402 19 H 7.308622 7.513078 7.513902 7.288543 9.516257 20 H 7.539044 6.327587 6.324348 7.518888 8.817330 21 H 8.374611 7.826223 7.821364 8.353102 10.168293 11 12 13 14 15 11 N 0.000000 12 C 1.354010 0.000000 13 C 1.353973 2.332821 0.000000 14 C 2.419512 1.406723 2.763638 0.000000 15 H 2.085689 1.088030 3.302003 2.173732 0.000000 16 C 2.419789 2.763493 1.407378 2.425177 3.851055 17 H 2.085100 3.301556 1.087804 3.850949 4.165850 18 C 2.807634 2.419677 2.419788 1.407375 3.414903 19 H 3.390743 2.164256 3.848794 1.085902 2.504449 20 H 3.390864 3.848659 2.164567 3.421847 4.935748 21 H 3.896078 3.413784 3.414076 2.172360 4.328465 16 17 18 19 20 16 C 0.000000 17 H 2.174734 0.000000 18 C 1.406742 3.415041 0.000000 19 H 3.421600 4.935625 2.180385 0.000000 20 H 1.085925 2.505472 2.180046 4.341531 0.000000 21 H 2.171963 4.328976 1.088445 2.525770 2.525747 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3142828 0.0922045 0.0883731 Leave Link 202 at Tue Jul 29 20:52:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3697.4987977148 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 20:53:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6765 LenP2D= 26379. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Tue Jul 29 20:53:29 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 20:53:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2366.64151330960 Leave Link 401 at Tue Jul 29 20:54:04 2008, MaxMem= 1009254400 cpu: 51.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06334292634 DIIS: error= 4.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06334292634 IErMin= 1 ErrMin= 4.20D-03 ErrMax= 4.20D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.21D-04 MaxDP=1.43D-02 OVMax= 2.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-04 CP: 1.00D+00 E= -2210.06572076083 Delta-E= -0.002377834487 Rises=F Damp=T DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06572076083 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.103D+01 0.203D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+01 0.200D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.38D-04 MaxDP=8.97D-03 DE=-2.38D-03 OVMax= 1.25D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 2.11D+00 E= -2210.06817183921 Delta-E= -0.002451078381 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06817183921 IErMin= 3 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: -0.753D+00 0.145D+01 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.749D+00 0.144D+01 0.308D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=3.78D-03 DE=-2.45D-03 OVMax= 3.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.96D-05 CP: 1.00D+00 2.14D+00 4.68D-01 E= -2210.06838783379 Delta-E= -0.000215994588 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06838783379 IErMin= 4 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 8.89D-06 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.329D+00 0.629D+00 0.182D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.329D+00 0.628D+00 0.182D+00 0.519D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=4.62D-04 DE=-2.16D-04 OVMax= 2.77D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 2.15D+00 5.26D-01 9.05D-01 E= -2210.06839730728 Delta-E= -0.000009473490 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06839730728 IErMin= 5 ErrMin= 6.79D-05 ErrMax= 6.79D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 8.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01-0.351D-01 0.274D-01 0.329D+00 0.661D+00 Coeff: 0.171D-01-0.351D-01 0.274D-01 0.329D+00 0.661D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.12D-04 DE=-9.47D-06 OVMax= 3.15D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 2.15D+00 5.50D-01 1.08D+00 1.17D+00 E= -2210.06840007102 Delta-E= -0.000002763734 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06840007102 IErMin= 6 ErrMin= 3.96D-05 ErrMax= 3.96D-05 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-01-0.107D+00-0.477D-02 0.166D+00 0.508D+00 0.383D+00 Coeff: 0.552D-01-0.107D+00-0.477D-02 0.166D+00 0.508D+00 0.383D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=2.56D-04 DE=-2.76D-06 OVMax= 1.18D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.92D-06 CP: 1.00D+00 2.15D+00 5.69D-01 1.13D+00 1.23D+00 CP: 6.79D-01 E= -2210.06840122988 Delta-E= -0.000001158858 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06840122988 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 8.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-01-0.647D-01-0.106D-01 0.164D-01 0.128D+00 0.272D+00 Coeff-Com: 0.626D+00 Coeff: 0.336D-01-0.647D-01-0.106D-01 0.164D-01 0.128D+00 0.272D+00 Coeff: 0.626D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.61D-04 DE=-1.16D-06 OVMax= 1.17D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 2.15D+00 5.80D-01 1.18D+00 1.30D+00 CP: 8.96D-01 9.88D-01 E= -2210.06840154489 Delta-E= -0.000000315018 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06840154489 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.238D-01-0.803D-02-0.417D-01-0.565D-01 0.112D+00 Coeff-Com: 0.547D+00 0.459D+00 Coeff: 0.126D-01-0.238D-01-0.803D-02-0.417D-01-0.565D-01 0.112D+00 Coeff: 0.547D+00 0.459D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=7.23D-05 DE=-3.15D-07 OVMax= 6.77D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 2.15D+00 5.87D-01 1.21D+00 1.37D+00 CP: 9.80D-01 1.18D+00 7.58D-01 E= -2210.06840168619 Delta-E= -0.000000141299 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06840168619 IErMin= 9 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.937D-03-0.336D-02-0.414D-01-0.880D-01 0.634D-02 Coeff-Com: 0.250D+00 0.359D+00 0.517D+00 Coeff: -0.281D-03 0.937D-03-0.336D-02-0.414D-01-0.880D-01 0.634D-02 Coeff: 0.250D+00 0.359D+00 0.517D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.85D-05 DE=-1.41D-07 OVMax= 3.56D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 2.15D+00 5.89D-01 1.22D+00 1.41D+00 CP: 1.03D+00 1.28D+00 8.60D-01 8.78D-01 E= -2210.06840171022 Delta-E= -0.000000024031 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06840171022 IErMin=10 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.702D-02-0.517D-03-0.211D-01-0.530D-01-0.212D-01 Coeff-Com: 0.526D-01 0.185D+00 0.397D+00 0.458D+00 Coeff: -0.355D-02 0.702D-02-0.517D-03-0.211D-01-0.530D-01-0.212D-01 Coeff: 0.526D-01 0.185D+00 0.397D+00 0.458D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.30D-05 DE=-2.40D-08 OVMax= 1.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 2.15D+00 5.89D-01 1.23D+00 1.43D+00 CP: 1.04D+00 1.31D+00 8.99D-01 9.30D-01 7.65D-01 E= -2210.06840171483 Delta-E= -0.000000004603 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06840171483 IErMin=11 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 4.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.398D-02 0.241D-03-0.543D-02-0.169D-01-0.132D-01 Coeff-Com: -0.159D-01 0.620D-01 0.170D+00 0.309D+00 0.508D+00 Coeff: -0.204D-02 0.398D-02 0.241D-03-0.543D-02-0.169D-01-0.132D-01 Coeff: -0.159D-01 0.620D-01 0.170D+00 0.309D+00 0.508D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=6.13D-06 DE=-4.60D-09 OVMax= 2.64D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 2.15D+00 5.90D-01 1.23D+00 1.43D+00 CP: 1.05D+00 1.32D+00 9.26D-01 8.96D-01 8.01D-01 CP: 6.61D-01 E= -2210.06840171554 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 6.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06840171554 IErMin=12 ErrMin= 6.02D-07 ErrMax= 6.02D-07 EMaxC= 1.00D-01 BMatC= 8.16D-11 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-03 0.120D-02 0.210D-03-0.934D-06-0.167D-02-0.339D-02 Coeff-Com: -0.155D-01 0.354D-02 0.374D-01 0.948D-01 0.319D+00 0.565D+00 Coeff: -0.622D-03 0.120D-02 0.210D-03-0.934D-06-0.167D-02-0.339D-02 Coeff: -0.155D-01 0.354D-02 0.374D-01 0.948D-01 0.319D+00 0.565D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=2.71D-06 DE=-7.10D-10 OVMax= 9.13D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 2.15D+00 5.90D-01 1.23D+00 1.42D+00 CP: 1.05D+00 1.32D+00 9.33D-01 9.23D-01 7.87D-01 CP: 7.43D-01 7.80D-01 E= -2210.06840171546 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.06840171554 IErMin=13 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 8.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.982D-04 0.114D-03 0.972D-03 0.179D-02-0.192D-03 Coeff-Com: -0.864D-02-0.973D-02-0.393D-02 0.849D-02 0.122D+00 0.388D+00 Coeff-Com: 0.500D+00 Coeff: -0.554D-04 0.982D-04 0.114D-03 0.972D-03 0.179D-02-0.192D-03 Coeff: -0.864D-02-0.973D-02-0.393D-02 0.849D-02 0.122D+00 0.388D+00 Coeff: 0.500D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=9.26D-07 DE= 7.55D-11 OVMax= 4.88D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 2.15D+00 5.90D-01 1.23D+00 1.43D+00 CP: 1.05D+00 1.32D+00 9.30D-01 9.37D-01 8.02D-01 CP: 7.51D-01 8.02D-01 7.99D-01 E= -2210.06840171549 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.06840171554 IErMin=14 ErrMin= 5.70D-08 ErrMax= 5.70D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-04-0.119D-03 0.484D-04 0.668D-03 0.151D-02 0.370D-03 Coeff-Com: -0.386D-02-0.654D-02-0.929D-02-0.539D-02 0.370D-01 0.174D+00 Coeff-Com: 0.314D+00 0.498D+00 Coeff: 0.590D-04-0.119D-03 0.484D-04 0.668D-03 0.151D-02 0.370D-03 Coeff: -0.386D-02-0.654D-02-0.929D-02-0.539D-02 0.370D-01 0.174D+00 Coeff: 0.314D+00 0.498D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=4.63D-07 DE=-3.37D-11 OVMax= 1.25D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 2.15D+00 5.90D-01 1.23D+00 1.43D+00 CP: 1.05D+00 1.32D+00 9.31D-01 9.35D-01 8.07D-01 CP: 7.56D-01 8.38D-01 8.44D-01 6.58D-01 E= -2210.06840171548 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -2210.06840171554 IErMin=15 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-04-0.131D-03 0.141D-04 0.333D-03 0.892D-03 0.401D-03 Coeff-Com: -0.108D-02-0.327D-02-0.768D-02-0.774D-02 0.572D-03 0.585D-01 Coeff-Com: 0.156D+00 0.418D+00 0.386D+00 Coeff: 0.662D-04-0.131D-03 0.141D-04 0.333D-03 0.892D-03 0.401D-03 Coeff: -0.108D-02-0.327D-02-0.768D-02-0.774D-02 0.572D-03 0.585D-01 Coeff: 0.156D+00 0.418D+00 0.386D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=1.59D-07 DE= 1.64D-11 OVMax= 4.90D-07 SCF Done: E(RB+HF-LYP) = -2210.06840172 A.U. after 15 cycles Convg = 0.8088D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521147884805D+03 PE=-1.277829890624D+04 EE= 5.349583822002D+03 Leave Link 502 at Tue Jul 29 21:04:22 2008, MaxMem= 1009254400 cpu: 2390.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6765 LenP2D= 26379. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 21:04:46 2008, MaxMem= 1009254400 cpu: 46.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 21:04:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 21:07:39 2008, MaxMem= 1009254400 cpu: 594.7 (Enter /share/apps//g03/l716.exe) Dipole =-6.44707289D-02 4.26496502D-03-3.77876533D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001203523 0.000020703 -0.004078232 2 29 -0.002644411 0.000078783 0.001722116 3 29 0.001586745 -0.000262737 -0.001315192 4 29 -0.000018717 -0.000108205 0.000471345 5 29 0.000979115 0.000589521 0.000691540 6 29 0.000224219 -0.002160449 -0.000430559 7 29 -0.001150780 -0.001264683 0.000063011 8 29 -0.001029082 0.001654746 -0.000014341 9 29 -0.000054080 0.001979799 -0.000783622 10 29 0.000507360 -0.000519562 0.000601184 11 7 0.001571878 -0.000041790 0.008006791 12 6 0.006318170 0.000079349 -0.005602889 13 6 -0.008227673 0.000005960 -0.003450666 14 6 -0.000177393 0.000006481 0.002320152 15 1 -0.001522569 -0.000003306 0.000686726 16 6 0.000786733 -0.000010310 0.002750362 17 1 0.001618107 -0.000000800 -0.000066691 18 6 -0.000306037 -0.000036031 -0.003253394 19 1 -0.000250563 -0.000031005 0.000349017 20 1 0.000377466 -0.000017010 0.000168582 21 1 0.000207990 0.000040546 0.001164763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008227673 RMS 0.002183575 Leave Link 716 at Tue Jul 29 21:07:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005047970 RMS 0.000650398 Search for a local minimum. Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.57D+00 RLast= 4.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.01128 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02179 0.02210 0.02344 Eigenvalues --- 0.02520 0.03058 0.03811 0.05578 0.06305 Eigenvalues --- 0.06354 0.06766 0.06828 0.06972 0.07520 Eigenvalues --- 0.07612 0.07967 0.08057 0.08128 0.08322 Eigenvalues --- 0.09025 0.09334 0.09652 0.09942 0.10535 Eigenvalues --- 0.10951 0.11414 0.12191 0.13050 0.13385 Eigenvalues --- 0.13468 0.14770 0.16000 0.16001 0.16002 Eigenvalues --- 0.16137 0.18814 0.22012 0.23062 0.24070 Eigenvalues --- 0.24676 0.33177 0.33641 0.33968 0.34064 Eigenvalues --- 0.36551 0.41024 0.44443 0.45732 0.46069 Eigenvalues --- 0.54829 1.003961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.47024006D-04. Quartic linear search produced a step of 1.47824. Iteration 1 RMS(Cart)= 0.07865539 RMS(Int)= 0.01160598 Iteration 2 RMS(Cart)= 0.01867051 RMS(Int)= 0.00412811 Iteration 3 RMS(Cart)= 0.00026353 RMS(Int)= 0.00412287 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00412287 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00412287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87257 0.00020 -0.02472 -0.01293 -0.03606 4.83651 R2 5.03023 0.00085 -0.02612 0.00263 -0.02498 5.00525 R3 5.11778 0.00087 -0.00297 0.01430 0.01087 5.12864 R4 4.85916 0.00002 -0.03084 -0.01747 -0.04673 4.81243 R5 4.01209 -0.00310 0.00727 -0.01646 -0.00920 4.00289 R6 5.38517 0.00164 0.12221 0.08055 0.20249 5.58765 R7 4.85670 -0.00017 -0.00918 -0.00088 -0.01026 4.84644 R8 4.83108 0.00049 -0.03197 -0.01270 -0.04562 4.78546 R9 4.80373 0.00049 -0.03661 -0.01507 -0.05282 4.75091 R10 4.61644 -0.00022 0.00350 0.00035 0.00462 4.62105 R11 4.86286 0.00015 0.01291 0.00666 0.02011 4.88298 R12 4.84133 0.00028 0.00692 0.00491 0.01061 4.85194 R13 4.61202 0.00003 -0.00159 0.00011 0.00028 4.61230 R14 4.64034 0.00007 0.00274 0.00256 0.00729 4.64763 R15 4.82219 0.00035 -0.00253 0.00218 -0.00071 4.82148 R16 4.81247 0.00047 -0.00204 0.00403 0.00083 4.81329 R17 4.64603 -0.00006 0.01046 0.00595 0.01754 4.66357 R18 4.83772 0.00034 0.00233 0.00561 0.01080 4.84852 R19 4.72082 0.00021 -0.03782 -0.01719 -0.05610 4.66472 R20 4.55730 0.00036 0.00298 0.00311 0.00874 4.56604 R21 4.48668 0.00110 -0.02537 -0.00300 -0.03216 4.45451 R22 4.54642 0.00074 -0.00768 0.00071 -0.01005 4.53637 R23 4.56735 0.00029 0.00361 0.00198 0.00614 4.57349 R24 4.73932 0.00015 -0.03019 -0.01396 -0.04490 4.69442 R25 4.81147 0.00041 -0.00832 0.00082 -0.00698 4.80449 R26 2.55871 0.00464 -0.00297 0.00174 -0.00123 2.55748 R27 2.55864 0.00505 -0.00353 0.00192 -0.00161 2.55703 R28 2.65832 -0.00167 0.00135 -0.00062 0.00073 2.65905 R29 2.05608 -0.00116 0.00082 -0.00048 0.00034 2.05642 R30 2.65956 -0.00200 0.00183 -0.00087 0.00096 2.66052 R31 2.05565 -0.00122 0.00066 -0.00062 0.00004 2.05569 R32 2.65955 0.00106 -0.00030 -0.00001 -0.00031 2.65924 R33 2.05206 -0.00041 0.00017 -0.00015 0.00003 2.05208 R34 2.65836 0.00144 -0.00077 0.00022 -0.00055 2.65781 R35 2.05210 -0.00041 0.00017 -0.00014 0.00002 2.05212 R36 2.05686 -0.00118 0.00091 -0.00044 0.00047 2.05733 A1 1.41507 0.00008 0.00806 0.00317 0.01124 1.42630 A2 2.64335 -0.00010 0.04258 0.01782 0.03845 2.68181 A3 1.39215 0.00004 0.00109 -0.00069 -0.00049 1.39167 A4 2.16540 0.00001 -0.08590 -0.03992 -0.11818 2.04722 A5 2.14104 -0.00002 -0.09378 -0.04468 -0.13204 2.00901 A6 2.62515 -0.00010 0.03178 0.01069 0.01413 2.63928 A7 1.49634 -0.00024 0.01563 0.00552 0.02083 1.51717 A8 1.36654 -0.00026 -0.02767 -0.01748 -0.04707 1.31947 A9 2.00927 0.00002 -0.02592 -0.01295 -0.03763 1.97164 A10 1.99675 -0.00002 -0.02920 -0.01500 -0.04359 1.95316 A11 1.69065 0.00016 -0.02448 -0.01100 -0.03658 1.65407 A12 1.43934 -0.00007 -0.04294 -0.02396 -0.06842 1.37091 A13 1.70764 0.00017 -0.01903 -0.00814 -0.02762 1.68002 A14 2.07299 0.00020 -0.01249 -0.00569 -0.01918 2.05381 A15 2.07678 0.00020 -0.01199 -0.00572 -0.01878 2.05799 A16 1.69653 0.00002 -0.02191 -0.01217 -0.03550 1.66103 A17 1.42843 -0.00010 -0.04463 -0.02520 -0.07115 1.35728 A18 1.68077 0.00000 -0.02691 -0.01475 -0.04281 1.63797 A19 2.21684 0.00039 0.03311 0.02120 0.05548 2.27232 A20 2.11875 0.00002 0.00852 0.00562 0.01376 2.13251 A21 1.70782 0.00010 0.04410 0.02495 0.07055 1.77837 A22 1.81354 0.00001 0.01794 0.00864 0.02680 1.84034 A23 1.82946 0.00014 0.02274 0.01315 0.03608 1.86554 A24 2.14732 -0.00020 0.00286 0.00018 0.00322 2.15054 A25 2.11955 0.00003 -0.01708 -0.00594 -0.02498 2.09458 A26 1.79046 -0.00013 0.00412 0.00129 0.00426 1.79472 A27 1.72251 -0.00017 -0.01704 -0.01077 -0.02930 1.69321 A28 1.55438 -0.00009 -0.00518 -0.00370 -0.00971 1.54467 A29 2.16700 -0.00005 0.00986 0.00583 0.01619 2.18319 A30 2.10418 -0.00016 -0.00188 -0.00333 -0.00490 2.09927 A31 1.85676 0.00006 0.02471 0.01435 0.04015 1.89691 A32 1.74258 -0.00009 -0.01090 -0.00679 -0.01850 1.72408 A33 1.58912 0.00007 0.00516 0.00338 0.00882 1.59794 A34 2.13753 -0.00009 0.00075 0.00065 0.00159 2.13912 A35 2.07701 -0.00016 -0.01036 -0.00741 -0.01752 2.05950 A36 1.83355 0.00002 0.01763 0.01047 0.02834 1.86188 A37 1.53943 0.00000 -0.00901 -0.00418 -0.01364 1.52579 A38 1.72516 -0.00016 -0.01647 -0.01004 -0.02729 1.69787 A39 2.16068 -0.00018 0.00758 0.00262 0.01118 2.17186 A40 2.14535 0.00005 -0.00852 -0.00139 -0.01096 2.13440 A41 1.81250 -0.00008 0.01103 0.00523 0.01628 1.82878 A42 1.60026 0.00001 0.00904 0.00451 0.01454 1.61479 A43 1.75144 -0.00016 -0.00828 -0.00623 -0.01397 1.73747 A44 2.12252 0.00008 0.00824 0.00602 0.01344 2.13595 A45 2.21488 0.00037 0.03272 0.02073 0.05392 2.26880 A46 1.70750 0.00007 0.04345 0.02415 0.06894 1.77644 A47 1.82876 0.00002 0.02287 0.01110 0.03413 1.86290 A48 1.81254 0.00013 0.01712 0.01007 0.02676 1.83930 A49 2.10390 -0.00037 -0.00100 -0.00246 -0.00346 2.10044 A50 2.10301 0.00064 0.00032 0.00284 0.00316 2.10617 A51 2.07628 -0.00027 0.00068 -0.00038 0.00030 2.07658 A52 2.13648 -0.00088 0.00053 -0.00004 0.00050 2.13698 A53 2.04025 -0.00079 0.00319 -0.00120 0.00199 2.04224 A54 2.10646 0.00167 -0.00373 0.00124 -0.00249 2.10397 A55 2.13608 -0.00094 0.00040 -0.00064 -0.00024 2.13584 A56 2.03966 -0.00063 0.00297 -0.00081 0.00215 2.04181 A57 2.10745 0.00157 -0.00336 0.00145 -0.00191 2.10554 A58 2.06992 0.00098 -0.00110 0.00037 -0.00073 2.06919 A59 2.09379 -0.00061 0.00050 -0.00034 0.00016 2.09395 A60 2.11948 -0.00037 0.00060 -0.00003 0.00057 2.12005 A61 2.07004 0.00100 -0.00095 0.00096 0.00001 2.07006 A62 2.09330 -0.00055 0.00010 -0.00050 -0.00040 2.09290 A63 2.11984 -0.00045 0.00085 -0.00046 0.00039 2.12023 A64 2.07757 0.00011 0.00044 -0.00028 0.00016 2.07774 A65 2.10266 -0.00004 -0.00042 0.00013 -0.00029 2.10237 A66 2.10295 -0.00007 -0.00002 0.00015 0.00013 2.10308 D1 -0.65924 -0.00011 -0.00439 -0.00685 -0.00934 -0.66858 D2 0.53545 -0.00031 -0.01209 -0.01112 -0.02268 0.51277 D3 3.02778 -0.00003 0.18178 0.08772 0.27855 -2.97685 D4 -2.06071 -0.00023 0.17408 0.08345 0.26521 -1.79550 D5 0.64007 -0.00021 0.02455 0.00905 0.03600 0.67606 D6 -0.58452 -0.00005 0.01510 0.00561 0.02206 -0.56246 D7 -2.16716 -0.00010 0.09916 0.04613 0.13180 -2.03536 D8 2.89144 0.00007 0.08971 0.04269 0.11786 3.00930 D9 -0.63458 0.00022 -0.02295 -0.00841 -0.03351 -0.66809 D10 0.56654 0.00001 -0.01987 -0.00852 -0.02991 0.53664 D11 2.20806 0.00013 -0.08491 -0.03751 -0.10575 2.10231 D12 -2.87401 -0.00009 -0.08183 -0.03762 -0.10214 -2.97615 D13 0.68086 0.00014 0.01104 0.01078 0.02136 0.70222 D14 -0.53698 0.00029 0.01193 0.01108 0.02233 -0.51464 D15 -3.04374 0.00005 -0.18667 -0.08982 -0.27403 2.96542 D16 2.02162 0.00020 -0.18578 -0.08952 -0.27306 1.74856 D17 -1.24356 -0.00010 -0.16211 -0.08305 -0.25222 -1.49578 D18 1.89682 -0.00010 -0.16244 -0.08318 -0.25268 1.64415 D19 -2.59860 -0.00001 -0.04804 -0.02257 -0.05297 -2.65157 D20 0.54178 -0.00001 -0.04836 -0.02270 -0.05343 0.48836 D21 2.55264 0.00000 0.03347 0.01494 0.03542 2.58806 D22 -0.59016 0.00000 0.03315 0.01481 0.03496 -0.55520 D23 1.25588 0.00013 0.16623 0.08587 0.25453 1.51040 D24 -1.88693 0.00013 0.16591 0.08574 0.25408 -1.63285 D25 -0.53598 -0.00011 0.01168 0.00475 0.01542 -0.52056 D26 0.53236 0.00013 -0.01311 -0.00510 -0.01731 0.51504 D27 0.55591 0.00009 -0.00893 -0.00465 -0.01405 0.54185 D28 -0.58238 -0.00016 0.00139 0.00000 0.00176 -0.58062 D29 0.50342 -0.00022 -0.01430 -0.00821 -0.02127 0.48215 D30 -0.72009 -0.00041 -0.03736 -0.02200 -0.06040 -0.78049 D31 0.74132 0.00043 0.04356 0.02524 0.06997 0.81129 D32 -0.48813 0.00024 0.01968 0.01123 0.03053 -0.45761 D33 -1.02935 0.00009 0.00772 0.00576 0.01239 -1.01696 D34 0.07019 0.00016 0.02127 0.01375 0.03514 0.10533 D35 0.01042 0.00010 0.00067 0.00254 0.00353 0.01395 D36 1.10996 0.00017 0.01421 0.01053 0.02628 1.13624 D37 1.54561 0.00018 -0.01791 -0.00344 -0.02203 1.52358 D38 0.36830 0.00009 -0.01637 -0.00679 -0.02198 0.34632 D39 0.55217 0.00023 0.01581 0.01480 0.02900 0.58117 D40 -0.62514 0.00014 0.01735 0.01144 0.02905 -0.59608 D41 -1.56587 -0.00024 0.01264 0.00009 0.01203 -1.55384 D42 -0.34775 -0.00008 0.02357 0.01053 0.03329 -0.31447 D43 -0.57189 -0.00027 -0.02204 -0.01834 -0.03967 -0.61157 D44 0.64622 -0.00010 -0.01111 -0.00789 -0.01842 0.62780 D45 -0.01041 -0.00010 -0.00065 -0.00253 -0.00349 -0.01390 D46 -1.10450 -0.00022 -0.01275 -0.01035 -0.02505 -1.12955 D47 1.02863 -0.00006 -0.00820 -0.00585 -0.01336 1.01527 D48 -0.06547 -0.00018 -0.02030 -0.01367 -0.03491 -0.10038 D49 1.00708 -0.00014 -0.01470 -0.01029 -0.02437 0.98270 D50 -0.09019 -0.00018 -0.02729 -0.01707 -0.04563 -0.13582 D51 -0.01036 -0.00010 -0.00064 -0.00252 -0.00348 -0.01384 D52 -1.10762 -0.00014 -0.01324 -0.00930 -0.02473 -1.13236 D53 -1.58387 -0.00004 -0.01086 -0.00393 -0.01603 -1.59990 D54 -0.43991 -0.00013 0.00107 0.00028 0.00175 -0.43816 D55 -0.53827 0.00009 -0.03433 -0.01618 -0.05202 -0.59029 D56 0.60570 0.00000 -0.02240 -0.01196 -0.03424 0.57146 D57 1.58782 0.00006 0.01240 0.00531 0.01848 1.60630 D58 0.47741 0.00022 0.01092 0.00686 0.01809 0.49550 D59 0.52546 -0.00007 0.03094 0.01503 0.04723 0.57269 D60 -0.58495 0.00009 0.02946 0.01658 0.04684 -0.53811 D61 0.01037 0.00010 0.00065 0.00252 0.00349 0.01386 D62 1.10586 0.00012 0.01299 0.00891 0.02296 1.12883 D63 -1.00558 0.00012 0.01393 0.00946 0.02253 -0.98305 D64 0.08992 0.00015 0.02627 0.01585 0.04200 0.13192 D65 -1.49584 0.00041 0.01270 0.01014 0.02109 -1.47475 D66 -0.39850 0.00013 0.00310 0.00186 0.00409 -0.39441 D67 -0.35354 0.00035 0.02861 0.01978 0.04917 -0.30436 D68 0.74380 0.00007 0.01901 0.01150 0.03218 0.77598 D69 1.67986 0.00032 0.02499 0.01654 0.04316 1.72302 D70 0.52857 0.00036 0.02638 0.01658 0.04447 0.57304 D71 0.38490 -0.00013 -0.02752 -0.01544 -0.04420 0.34069 D72 -0.76639 -0.00009 -0.02613 -0.01540 -0.04290 -0.80929 D73 0.00722 -0.00009 0.00206 -0.00023 0.00217 0.00939 D74 1.06790 -0.00009 0.00101 -0.00053 0.00076 1.06865 D75 -1.06142 0.00000 0.00107 0.00029 0.00186 -1.05957 D76 -0.00075 0.00000 0.00002 -0.00001 0.00045 -0.00030 D77 -1.04101 0.00004 0.00929 0.00498 0.01456 -1.02645 D78 0.01396 0.00000 0.00479 0.00242 0.00695 0.02091 D79 0.00074 0.00000 -0.00002 0.00001 -0.00044 0.00030 D80 1.05571 -0.00003 -0.00452 -0.00255 -0.00805 1.04766 D81 1.09305 0.00004 0.00730 0.00457 0.01165 1.10470 D82 0.01911 -0.00003 0.00550 0.00227 0.00721 0.02632 D83 0.00073 0.00000 -0.00002 0.00001 -0.00044 0.00029 D84 -1.07321 -0.00006 -0.00183 -0.00228 -0.00487 -1.07808 D85 -0.03539 0.00005 -0.01215 -0.00552 -0.01927 -0.05466 D86 1.05151 -0.00008 -0.00547 -0.00347 -0.00928 1.04223 D87 -1.08765 0.00012 -0.00666 -0.00206 -0.00955 -1.09719 D88 -0.00075 0.00000 0.00002 -0.00001 0.00044 -0.00030 D89 -1.67992 -0.00026 -0.02635 -0.01651 -0.04432 -1.72423 D90 -0.37029 0.00017 0.03111 0.01777 0.05065 -0.31965 D91 -0.57567 -0.00032 -0.04019 -0.02293 -0.06446 -0.64014 D92 0.73395 0.00010 0.01728 0.01135 0.03050 0.76445 D93 1.48642 -0.00035 -0.01763 -0.01234 -0.02884 1.45758 D94 0.35232 -0.00029 -0.02864 -0.01923 -0.04787 0.30444 D95 0.36812 -0.00015 -0.01475 -0.00811 -0.02310 0.34502 D96 -0.76598 -0.00009 -0.02576 -0.01500 -0.04214 -0.80812 D97 3.14029 0.00000 -0.00037 -0.00012 -0.00049 3.13980 D98 -0.00105 0.00000 -0.00031 -0.00022 -0.00053 -0.00158 D99 -0.00011 0.00000 -0.00005 0.00001 -0.00005 -0.00016 D100 -3.14145 0.00000 0.00001 -0.00010 -0.00009 -3.14154 D101 -3.14025 0.00000 0.00032 0.00016 0.00048 -3.13976 D102 0.00140 0.00000 0.00045 0.00004 0.00049 0.00189 D103 0.00015 0.00000 0.00000 0.00004 0.00004 0.00019 D104 -3.14138 -0.00001 0.00013 -0.00008 0.00004 -3.14134 D105 -0.00006 0.00000 0.00003 -0.00004 0.00000 -0.00006 D106 3.14122 0.00001 -0.00003 0.00004 0.00001 3.14123 D107 3.14127 0.00000 -0.00003 0.00007 0.00004 3.14131 D108 -0.00064 0.00001 -0.00009 0.00015 0.00005 -0.00059 D109 -0.00002 0.00000 0.00007 -0.00005 0.00002 0.00000 D110 -3.14143 0.00000 0.00012 -0.00008 0.00004 -3.14139 D111 3.14151 0.00000 -0.00006 0.00008 0.00002 3.14153 D112 0.00010 0.00000 -0.00001 0.00005 0.00003 0.00013 D113 0.00019 0.00000 0.00004 0.00002 0.00006 0.00025 D114 -3.14060 -0.00002 0.00021 -0.00009 0.00012 -3.14048 D115 -3.14109 -0.00001 0.00010 -0.00005 0.00005 -3.14104 D116 0.00131 -0.00003 0.00027 -0.00017 0.00010 0.00141 D117 -0.00015 0.00000 -0.00009 0.00001 -0.00007 -0.00022 D118 3.14064 0.00002 -0.00026 0.00013 -0.00013 3.14051 D119 3.14126 0.00000 -0.00014 0.00005 -0.00009 3.14117 D120 -0.00114 0.00002 -0.00031 0.00016 -0.00015 -0.00128 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.550859 0.001800 NO RMS Displacement 0.096198 0.001200 NO Predicted change in Energy=-3.462270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 21:08:06 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.945451 -0.048257 0.078205 2 29 0 -0.822621 0.038501 5.971401 3 29 0 1.758317 0.003392 4.528992 4 29 0 -1.952195 0.010076 3.669105 5 29 0 -0.096988 -1.538134 4.127356 6 29 0 1.625059 -1.213327 2.253320 7 29 0 -0.742298 -1.190081 1.770293 8 29 0 -0.781403 1.210069 1.751579 9 29 0 1.589136 1.143552 2.234725 10 29 0 -0.078555 1.554780 4.109192 11 7 0 0.397853 -0.017444 -1.967795 12 6 0 1.349315 0.001810 -2.930050 13 6 0 -0.904815 -0.018611 -2.333845 14 6 0 1.035459 0.020542 -4.301583 15 1 0 2.386228 0.002103 -2.599880 16 6 0 -1.308950 -0.000719 -3.682361 17 1 0 -1.642246 -0.034092 -1.534268 18 6 0 -0.319450 0.019047 -4.681663 19 1 0 1.831407 0.035999 -5.040124 20 1 0 -2.366042 -0.002194 -3.930985 21 1 0 -0.597354 0.032187 -5.734207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.153321 0.000000 3 Cu 4.524701 2.956859 0.000000 4 Cu 4.614577 2.564627 3.808852 0.000000 5 Cu 4.438697 2.532356 2.445357 2.459419 0.000000 6 Cu 2.559371 4.624104 2.583960 4.037067 2.565727 7 Cu 2.648664 4.377805 3.909971 2.551415 2.468463 8 Cu 2.713962 4.379631 3.952249 2.547086 3.696669 9 Cu 2.546628 4.582625 2.567538 3.985378 3.690055 10 Cu 4.457260 2.514072 2.440725 2.467856 3.093022 11 N 2.118237 8.032653 6.637736 6.107219 6.301446 12 C 3.035657 9.162668 7.470247 7.378949 7.366831 13 C 3.040123 8.305849 7.361473 6.093705 6.686452 14 C 4.381253 10.439683 8.860128 8.512230 8.646324 15 H 3.041465 9.152316 7.156471 7.623788 7.334465 16 C 4.384797 9.666084 8.765527 7.379562 8.051346 17 H 3.049008 7.550638 6.951860 5.212784 6.058379 18 C 4.925531 10.664958 9.442115 8.508894 8.948358 19 H 5.195123 11.326850 9.569450 9.495630 9.499436 20 H 5.200165 10.022028 9.411779 7.611359 8.511437 21 H 6.014221 11.707777 10.530112 9.500440 9.998334 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.416243 0.000000 8 Cu 3.451905 2.400542 0.000000 9 Cu 2.357227 3.331235 2.420188 0.000000 10 Cu 3.742857 3.666778 2.484182 2.542425 0.000000 11 N 4.555654 4.080236 4.090376 4.519761 6.295126 12 C 5.331033 5.280973 5.283701 5.294903 7.348568 13 C 5.373052 4.271148 4.267970 5.333127 6.683635 14 C 6.696030 6.441561 6.430920 6.655151 8.621835 15 H 5.060651 5.505214 5.516181 5.031070 7.314205 16 C 6.731354 5.609556 5.592139 6.687314 8.040009 17 H 5.139231 3.614740 3.617427 5.102351 6.067807 18 C 7.307109 6.577882 6.558852 7.262481 8.927241 19 H 7.402548 7.383021 7.371054 7.362662 9.469140 20 H 7.459313 6.045841 6.022640 7.414320 8.503011 21 H 8.383973 7.604766 7.580123 8.337850 9.973963 11 12 13 14 15 11 N 0.000000 12 C 1.353361 0.000000 13 C 1.353122 2.331733 0.000000 14 C 2.419618 1.407110 2.763728 0.000000 15 H 2.086515 1.088210 3.301843 2.172720 0.000000 16 C 2.419337 2.762671 1.407886 2.424900 3.850469 17 H 2.085720 3.301353 1.087826 3.851120 4.167186 18 C 2.807300 2.419343 2.419984 1.407211 3.413913 19 H 3.390743 2.164715 3.848875 1.085916 2.502752 20 H 3.390201 3.847826 2.164789 3.421706 4.935173 21 H 3.895993 3.413757 3.414612 2.172240 4.327433 16 17 18 19 20 16 C 0.000000 17 H 2.174052 0.000000 18 C 1.406451 3.414485 0.000000 19 H 3.421507 4.935808 2.180588 0.000000 20 H 1.085938 2.503827 2.180025 4.341685 0.000000 21 H 2.171986 4.328473 1.088693 2.525994 2.526074 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3068490 0.0955224 0.0898552 Leave Link 202 at Tue Jul 29 21:08:18 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3713.9160842441 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 21:08:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6800 LenP2D= 26517. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 21:08:47 2008, MaxMem= 1009254400 cpu: 25.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 21:09:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2372.16743290904 Leave Link 401 at Tue Jul 29 21:09:27 2008, MaxMem= 1009254400 cpu: 57.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.04864120999 DIIS: error= 7.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.04864120999 IErMin= 1 ErrMin= 7.85D-03 ErrMax= 7.85D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.88D-03 MaxDP=3.44D-02 OVMax= 5.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-03 CP: 1.00D+00 E= -2210.06825046956 Delta-E= -0.019609259565 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06825046956 IErMin= 2 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: -0.482D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-02 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=9.36D-03 DE=-1.96D-02 OVMax= 2.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.93D-04 CP: 9.99D-01 1.04D+00 E= -2210.06765289049 Delta-E= 0.000597579062 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06825046956 IErMin= 2 ErrMin= 6.82D-04 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.278D-01 0.726D+00 0.301D+00 Coeff-En: 0.000D+00 0.691D+00 0.309D+00 Coeff: -0.527D-02 0.698D+00 0.308D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=7.24D-03 DE= 5.98D-04 OVMax= 8.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 1.06D+00 4.28D-01 E= -2210.06877602063 Delta-E= -0.001123130138 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06877602063 IErMin= 4 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: -0.163D-01 0.341D+00 0.207D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.340D+00 0.206D+00 0.470D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=1.45D-03 DE=-1.12D-03 OVMax= 5.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 1.00D+00 1.07D+00 4.86D-01 7.92D-01 E= -2210.06884181076 Delta-E= -0.000065790124 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06884181076 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 7.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.202D-02 0.969D-02 0.452D-01 0.271D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-02 0.968D-02 0.451D-01 0.271D+00 0.677D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=6.64D-04 DE=-6.58D-05 OVMax= 6.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 1.07D+00 5.00D-01 9.22D-01 1.19D+00 E= -2210.06885108761 Delta-E= -0.000009276853 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06885108761 IErMin= 6 ErrMin= 8.29D-05 ErrMax= 8.29D-05 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.540D-01-0.471D-02 0.117D+00 0.555D+00 0.386D+00 Coeff: 0.143D-02-0.540D-01-0.471D-02 0.117D+00 0.555D+00 0.386D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=5.60D-04 DE=-9.28D-06 OVMax= 2.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.07D+00 5.23D-01 9.70D-01 1.27D+00 CP: 6.09D-01 E= -2210.06885791518 Delta-E= -0.000006827568 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06885791518 IErMin= 7 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 5.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.363D-01-0.130D-01 0.141D-01 0.176D+00 0.250D+00 Coeff-Com: 0.607D+00 Coeff: 0.140D-02-0.363D-01-0.130D-01 0.141D-01 0.176D+00 0.250D+00 Coeff: 0.607D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=3.04D-04 DE=-6.83D-06 OVMax= 2.14D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.27D-06 CP: 1.00D+00 1.07D+00 5.31D-01 1.02D+00 1.32D+00 CP: 7.82D-01 1.02D+00 E= -2210.06885912468 Delta-E= -0.000001209499 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06885912468 IErMin= 7 ErrMin= 2.38D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-03-0.148D-01-0.989D-02-0.256D-01-0.288D-01 0.927D-01 Coeff-Com: 0.526D+00 0.460D+00 Coeff: 0.821D-03-0.148D-01-0.989D-02-0.256D-01-0.288D-01 0.927D-01 Coeff: 0.526D+00 0.460D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.47D-04 DE=-1.21D-06 OVMax= 1.28D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 1.07D+00 5.35D-01 1.04D+00 1.38D+00 CP: 8.41D-01 1.17D+00 7.42D-01 E= -2210.06885965656 Delta-E= -0.000000531881 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06885965656 IErMin= 9 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03 0.133D-03-0.406D-02-0.290D-01-0.869D-01-0.127D-01 Coeff-Com: 0.219D+00 0.401D+00 0.513D+00 Coeff: 0.222D-03 0.133D-03-0.406D-02-0.290D-01-0.869D-01-0.127D-01 Coeff: 0.219D+00 0.401D+00 0.513D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=8.34D-05 DE=-5.32D-07 OVMax= 7.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.07D+00 5.36D-01 1.05D+00 1.43D+00 CP: 8.79D-01 1.28D+00 8.68D-01 9.02D-01 E= -2210.06885978210 Delta-E= -0.000000125547 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06885978210 IErMin=10 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.364D-02-0.708D-03-0.151D-01-0.550D-01-0.263D-01 Coeff-Com: 0.384D-01 0.217D+00 0.354D+00 0.483D+00 Coeff: -0.320D-04 0.364D-02-0.708D-03-0.151D-01-0.550D-01-0.263D-01 Coeff: 0.384D-01 0.217D+00 0.354D+00 0.483D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.02D-05 DE=-1.26D-07 OVMax= 2.21D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.92D-01 1.31D+00 9.42D-01 8.82D-01 7.52D-01 E= -2210.06885980156 Delta-E= -0.000000019454 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06885980156 IErMin=11 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-04 0.219D-02 0.176D-03-0.456D-02-0.207D-01-0.141D-01 Coeff-Com: -0.165D-01 0.817D-01 0.156D+00 0.331D+00 0.485D+00 Coeff: -0.500D-04 0.219D-02 0.176D-03-0.456D-02-0.207D-01-0.141D-01 Coeff: -0.165D-01 0.817D-01 0.156D+00 0.331D+00 0.485D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=1.02D-05 DE=-1.95D-08 OVMax= 5.61D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.97D-01 1.32D+00 9.64D-01 8.65D-01 7.96D-01 CP: 7.26D-01 E= -2210.06885980398 Delta-E= -0.000000002419 Rises=F Damp=F DIIS: error= 9.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06885980398 IErMin=12 ErrMin= 9.65D-07 ErrMax= 9.65D-07 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 2.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.672D-03 0.212D-03-0.492D-04-0.263D-02-0.312D-02 Coeff-Com: -0.158D-01 0.400D-02 0.336D-01 0.109D+00 0.297D+00 0.577D+00 Coeff: -0.250D-04 0.672D-03 0.212D-03-0.492D-04-0.263D-02-0.312D-02 Coeff: -0.158D-01 0.400D-02 0.336D-01 0.109D+00 0.297D+00 0.577D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=3.88D-06 DE=-2.42D-09 OVMax= 2.15D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.98D-01 1.32D+00 9.66D-01 8.90D-01 7.89D-01 CP: 7.99D-01 7.97D-01 E= -2210.06885980437 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06885980437 IErMin=13 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-05 0.137D-03 0.131D-03 0.678D-03 0.132D-02 0.494D-04 Coeff-Com: -0.878D-02-0.118D-01-0.106D-02 0.220D-01 0.134D+00 0.450D+00 Coeff-Com: 0.414D+00 Coeff: -0.990D-05 0.137D-03 0.131D-03 0.678D-03 0.132D-02 0.494D-04 Coeff: -0.878D-02-0.118D-01-0.106D-02 0.220D-01 0.134D+00 0.450D+00 Coeff: 0.414D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.10D-06 DE=-3.90D-10 OVMax= 9.52D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.98D-01 1.32D+00 9.66D-01 9.03D-01 8.07D-01 CP: 7.85D-01 8.43D-01 5.79D-01 E= -2210.06885980434 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06885980437 IErMin=14 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05-0.426D-04 0.617D-04 0.541D-03 0.157D-02 0.626D-03 Coeff-Com: -0.413D-02-0.895D-02-0.780D-02-0.191D-02 0.444D-01 0.208D+00 Coeff-Com: 0.303D+00 0.465D+00 Coeff: -0.202D-05-0.426D-04 0.617D-04 0.541D-03 0.157D-02 0.626D-03 Coeff: -0.413D-02-0.895D-02-0.780D-02-0.191D-02 0.444D-01 0.208D+00 Coeff: 0.303D+00 0.465D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=1.12D-06 DE= 3.09D-11 OVMax= 2.82D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.98D-01 1.32D+00 9.66D-01 9.02D-01 8.11D-01 CP: 7.93D-01 8.75D-01 7.03D-01 6.77D-01 E= -2210.06885980446 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.06885980446 IErMin=15 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-06-0.653D-04 0.125D-04 0.216D-03 0.862D-03 0.513D-03 Coeff-Com: -0.601D-03-0.355D-02-0.635D-02-0.840D-02-0.143D-02 0.417D-01 Coeff-Com: 0.127D+00 0.343D+00 0.507D+00 Coeff: 0.878D-06-0.653D-04 0.125D-04 0.216D-03 0.862D-03 0.513D-03 Coeff: -0.601D-03-0.355D-02-0.635D-02-0.840D-02-0.143D-02 0.417D-01 Coeff: 0.127D+00 0.343D+00 0.507D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.98D-07 DE=-1.28D-10 OVMax= 1.08D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.76D-09 CP: 1.00D+00 1.07D+00 5.37D-01 1.05D+00 1.44D+00 CP: 8.98D-01 1.32D+00 9.67D-01 9.01D-01 8.13D-01 CP: 8.03D-01 8.84D-01 7.00D-01 7.19D-01 7.80D-01 E= -2210.06885980440 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2210.06885980446 IErMin=16 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-06-0.345D-04 0.171D-05 0.751D-04 0.355D-03 0.230D-03 Coeff-Com: 0.205D-04-0.121D-02-0.292D-02-0.494D-02-0.497D-02 0.503D-02 Coeff-Com: 0.473D-01 0.166D+00 0.291D+00 0.504D+00 Coeff: 0.693D-06-0.345D-04 0.171D-05 0.751D-04 0.355D-03 0.230D-03 Coeff: 0.205D-04-0.121D-02-0.292D-02-0.494D-02-0.497D-02 0.503D-02 Coeff: 0.473D-01 0.166D+00 0.291D+00 0.504D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=1.59D-07 DE= 6.82D-11 OVMax= 2.63D-07 SCF Done: E(RB+HF-LYP) = -2210.06885980 A.U. after 16 cycles Convg = 0.4180D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521105115384D+03 PE=-1.281092527623D+04 EE= 5.365835216800D+03 Leave Link 502 at Tue Jul 29 21:20:59 2008, MaxMem= 1009254400 cpu: 2641.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6800 LenP2D= 26517. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 21:21:34 2008, MaxMem= 1009254400 cpu: 45.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 21:21:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 21:24:23 2008, MaxMem= 1009254400 cpu: 585.6 (Enter /share/apps//g03/l716.exe) Dipole =-7.87013576D-02 7.95133650D-03-3.65135543D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000914421 0.000118497 -0.004566174 2 29 -0.004031817 0.000100356 0.001907621 3 29 0.002699947 -0.000454315 -0.001354947 4 29 0.000110894 0.000004716 0.000872898 5 29 0.001601607 0.000656842 0.001794386 6 29 0.000585881 -0.003855699 -0.000606115 7 29 -0.002077311 -0.002245011 -0.000816476 8 29 -0.002104425 0.002816715 -0.000812523 9 29 0.000551024 0.003606103 -0.000979965 10 29 0.000580126 -0.000626674 0.001432438 11 7 0.003138271 -0.000204643 0.008847385 12 6 0.006655903 0.000138887 -0.007025863 13 6 -0.009798425 0.000036399 -0.003624335 14 6 -0.000023435 -0.000009800 0.002752928 15 1 -0.001671660 -0.000012490 0.000924177 16 6 0.001045803 -0.000027420 0.003133067 17 1 0.001866267 -0.000005102 -0.000104798 18 6 -0.000504801 -0.000017846 -0.003653549 19 1 -0.000252674 -0.000036496 0.000408671 20 1 0.000430500 -0.000020244 0.000169355 21 1 0.000283905 0.000037226 0.001301819 ------------------------------------------------------------------- Cartesian Forces: Max 0.009798425 RMS 0.002660868 Leave Link 716 at Tue Jul 29 21:24:34 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005936757 RMS 0.000787399 Search for a local minimum. Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.32D+00 RLast= 9.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.01041 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02179 0.02211 0.02341 Eigenvalues --- 0.02463 0.03058 0.03811 0.05553 0.06231 Eigenvalues --- 0.06354 0.06733 0.06858 0.06969 0.07550 Eigenvalues --- 0.07845 0.08009 0.08100 0.08257 0.09096 Eigenvalues --- 0.09327 0.09633 0.09734 0.10183 0.10518 Eigenvalues --- 0.10853 0.11521 0.11946 0.13192 0.13299 Eigenvalues --- 0.13772 0.14492 0.16000 0.16001 0.16007 Eigenvalues --- 0.16137 0.18886 0.22008 0.23002 0.24087 Eigenvalues --- 0.24678 0.33177 0.33640 0.33968 0.34060 Eigenvalues --- 0.36546 0.41021 0.44414 0.45729 0.46055 Eigenvalues --- 0.54831 0.954741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83359514D-04. Quartic linear search produced a step of 0.55253. Iteration 1 RMS(Cart)= 0.07453597 RMS(Int)= 0.00773194 Iteration 2 RMS(Cart)= 0.01267847 RMS(Int)= 0.00323074 Iteration 3 RMS(Cart)= 0.00028251 RMS(Int)= 0.00322865 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00322865 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00322865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83651 0.00051 -0.01993 -0.01046 -0.02801 4.80850 R2 5.00525 0.00122 -0.01380 0.00647 -0.00771 4.99754 R3 5.12864 0.00134 0.00600 0.02141 0.02785 5.15649 R4 4.81243 0.00033 -0.02582 -0.01491 -0.03957 4.77286 R5 4.00289 -0.00334 -0.00508 -0.02055 -0.02563 3.97726 R6 5.58765 0.00226 0.11188 0.09371 0.20352 5.79118 R7 4.84644 -0.00028 -0.00567 -0.00173 -0.00867 4.83777 R8 4.78546 0.00069 -0.02521 -0.01312 -0.03793 4.74753 R9 4.75091 0.00072 -0.02919 -0.01554 -0.04473 4.70617 R10 4.62105 -0.00024 0.00255 0.00089 0.00395 4.62500 R11 4.88298 0.00038 0.01111 0.01091 0.02327 4.90625 R12 4.85194 0.00056 0.00586 0.00764 0.01125 4.86319 R13 4.61230 0.00025 0.00016 0.00408 0.00677 4.61907 R14 4.64763 0.00023 0.00403 0.00678 0.01277 4.66040 R15 4.82148 0.00063 -0.00039 0.00624 0.00594 4.82742 R16 4.81329 0.00073 0.00046 0.00717 0.00647 4.81976 R17 4.66357 -0.00011 0.00969 0.00752 0.01776 4.68133 R18 4.84852 0.00053 0.00597 0.00998 0.01918 4.86770 R19 4.66472 0.00076 -0.03099 -0.01315 -0.04505 4.61967 R20 4.56604 0.00072 0.00483 0.00791 0.01427 4.58031 R21 4.45451 0.00198 -0.01777 0.00509 -0.01618 4.43833 R22 4.53637 0.00141 -0.00555 0.00510 -0.00306 4.53330 R23 4.57349 0.00075 0.00339 0.00593 0.00829 4.58178 R24 4.69442 0.00061 -0.02481 -0.01063 -0.03527 4.65915 R25 4.80449 0.00066 -0.00386 0.00372 -0.00100 4.80348 R26 2.55748 0.00528 -0.00068 0.00286 0.00218 2.55967 R27 2.55703 0.00594 -0.00089 0.00346 0.00257 2.55960 R28 2.65905 -0.00198 0.00040 -0.00127 -0.00086 2.65819 R29 2.05642 -0.00131 0.00019 -0.00090 -0.00071 2.05570 R30 2.66052 -0.00237 0.00053 -0.00155 -0.00102 2.65950 R31 2.05569 -0.00134 0.00002 -0.00096 -0.00093 2.05476 R32 2.65924 0.00122 -0.00017 0.00021 0.00004 2.65928 R33 2.05208 -0.00046 0.00001 -0.00025 -0.00024 2.05184 R34 2.65781 0.00166 -0.00030 0.00055 0.00025 2.65805 R35 2.05212 -0.00046 0.00001 -0.00027 -0.00026 2.05187 R36 2.05733 -0.00133 0.00026 -0.00080 -0.00054 2.05679 A1 1.42630 0.00019 0.00621 0.00431 0.01049 1.43679 A2 2.68181 -0.00024 0.02125 0.00685 0.00394 2.68575 A3 1.39167 0.00013 -0.00027 -0.00073 -0.00275 1.38892 A4 2.04722 -0.00005 -0.06530 -0.03827 -0.10377 1.94345 A5 2.00901 -0.00004 -0.07296 -0.04437 -0.11548 1.89352 A6 2.63928 -0.00013 0.00780 -0.00454 -0.01873 2.62054 A7 1.51717 -0.00033 0.01151 0.00535 0.01613 1.53330 A8 1.31947 -0.00029 -0.02601 -0.02023 -0.04807 1.27140 A9 1.97164 0.00000 -0.02079 -0.01390 -0.03300 1.93864 A10 1.95316 -0.00005 -0.02409 -0.01667 -0.04008 1.91307 A11 1.65407 0.00026 -0.02021 -0.01171 -0.03324 1.62083 A12 1.37091 -0.00007 -0.03781 -0.02711 -0.06581 1.30510 A13 1.68002 0.00024 -0.01526 -0.00829 -0.02363 1.65640 A14 2.05381 0.00035 -0.01060 -0.00576 -0.01698 2.03682 A15 2.05799 0.00038 -0.01038 -0.00556 -0.01642 2.04157 A16 1.66103 0.00015 -0.01962 -0.01318 -0.03377 1.62726 A17 1.35728 -0.00008 -0.03931 -0.02835 -0.06811 1.28917 A18 1.63797 0.00011 -0.02365 -0.01585 -0.04022 1.59774 A19 2.27232 0.00055 0.03066 0.02566 0.05754 2.32986 A20 2.13251 -0.00003 0.00760 0.00544 0.01222 2.14473 A21 1.77837 0.00009 0.03898 0.02823 0.06804 1.84641 A22 1.84034 0.00003 0.01481 0.00954 0.02415 1.86449 A23 1.86554 0.00014 0.01994 0.01446 0.03406 1.89960 A24 2.15054 -0.00032 0.00178 -0.00115 0.00026 2.15080 A25 2.09458 0.00005 -0.01380 -0.00697 -0.02243 2.07214 A26 1.79472 -0.00012 0.00235 0.00077 0.00164 1.79635 A27 1.69321 -0.00025 -0.01619 -0.01384 -0.03208 1.66113 A28 1.54467 -0.00012 -0.00537 -0.00522 -0.01203 1.53264 A29 2.18319 -0.00015 0.00895 0.00600 0.01519 2.19838 A30 2.09927 -0.00029 -0.00271 -0.00486 -0.00710 2.09217 A31 1.89691 -0.00003 0.02218 0.01569 0.03880 1.93571 A32 1.72408 -0.00015 -0.01022 -0.00851 -0.01936 1.70472 A33 1.59794 0.00013 0.00487 0.00469 0.01033 1.60826 A34 2.13912 -0.00022 0.00088 -0.00014 0.00093 2.14005 A35 2.05950 -0.00030 -0.00968 -0.00923 -0.01873 2.04077 A36 1.86188 -0.00010 0.01566 0.01060 0.02550 1.88738 A37 1.52579 0.00000 -0.00753 -0.00467 -0.01320 1.51259 A38 1.69787 -0.00024 -0.01508 -0.01213 -0.02801 1.66986 A39 2.17186 -0.00033 0.00617 0.00184 0.00962 2.18148 A40 2.13440 0.00003 -0.00605 -0.00165 -0.00754 2.12686 A41 1.82878 -0.00007 0.00900 0.00609 0.01578 1.84456 A42 1.61479 -0.00001 0.00803 0.00520 0.01490 1.62970 A43 1.73747 -0.00025 -0.00772 -0.00726 -0.01340 1.72407 A44 2.13595 0.00007 0.00742 0.00604 0.01205 2.14801 A45 2.26880 0.00048 0.02979 0.02400 0.05362 2.32243 A46 1.77644 0.00005 0.03809 0.02713 0.06568 1.84212 A47 1.86290 0.00005 0.01886 0.01210 0.03056 1.89346 A48 1.83930 0.00016 0.01479 0.01091 0.02438 1.86368 A49 2.10044 -0.00030 -0.00191 -0.00170 -0.00361 2.09683 A50 2.10617 0.00070 0.00175 0.00254 0.00429 2.11046 A51 2.07658 -0.00039 0.00016 -0.00084 -0.00068 2.07590 A52 2.13698 -0.00098 0.00027 -0.00026 0.00002 2.13699 A53 2.04224 -0.00094 0.00110 -0.00212 -0.00102 2.04123 A54 2.10397 0.00192 -0.00138 0.00238 0.00100 2.10497 A55 2.13584 -0.00100 -0.00013 -0.00052 -0.00065 2.13519 A56 2.04181 -0.00084 0.00119 -0.00227 -0.00108 2.04073 A57 2.10554 0.00184 -0.00106 0.00278 0.00173 2.10726 A58 2.06919 0.00114 -0.00040 0.00098 0.00058 2.06976 A59 2.09395 -0.00071 0.00009 -0.00068 -0.00059 2.09336 A60 2.12005 -0.00043 0.00031 -0.00030 0.00001 2.12007 A61 2.07006 0.00108 0.00001 0.00115 0.00115 2.07121 A62 2.09290 -0.00061 -0.00022 -0.00070 -0.00092 2.09198 A63 2.12023 -0.00048 0.00022 -0.00045 -0.00023 2.12000 A64 2.07774 0.00015 0.00009 -0.00051 -0.00042 2.07732 A65 2.10237 -0.00002 -0.00016 0.00047 0.00030 2.10267 A66 2.10308 -0.00013 0.00007 0.00005 0.00012 2.10320 D1 -0.66858 -0.00018 -0.00516 -0.00772 -0.01126 -0.67984 D2 0.51277 -0.00047 -0.01253 -0.01404 -0.02650 0.48627 D3 -2.97685 -0.00016 0.15391 0.09348 0.25722 -2.71964 D4 -1.79550 -0.00045 0.14654 0.08716 0.24198 -1.55352 D5 0.67606 -0.00041 0.01989 0.00883 0.03078 0.70685 D6 -0.56246 -0.00006 0.01219 0.00623 0.01964 -0.54282 D7 -2.03536 -0.00031 0.07282 0.04187 0.10611 -1.92925 D8 3.00930 0.00004 0.06512 0.03926 0.09497 3.10427 D9 -0.66809 0.00044 -0.01851 -0.00794 -0.02742 -0.69551 D10 0.53664 0.00000 -0.01652 -0.00978 -0.02701 0.50963 D11 2.10231 0.00025 -0.05843 -0.03024 -0.08314 2.01917 D12 -2.97615 -0.00019 -0.05644 -0.03209 -0.08273 -3.05888 D13 0.70222 0.00021 0.01180 0.01318 0.02516 0.72738 D14 -0.51464 0.00043 0.01234 0.01364 0.02448 -0.49016 D15 2.96542 0.00020 -0.15141 -0.08747 -0.23022 2.73520 D16 1.74856 0.00042 -0.15087 -0.08701 -0.23089 1.51766 D17 -1.49578 -0.00005 -0.13936 -0.08856 -0.23296 -1.72875 D18 1.64415 -0.00005 -0.13961 -0.08876 -0.23341 1.41073 D19 -2.65157 0.00003 -0.02927 -0.01543 -0.03067 -2.68225 D20 0.48836 0.00003 -0.02952 -0.01563 -0.03113 0.45723 D21 2.58806 -0.00001 0.01957 0.01017 0.02509 2.61315 D22 -0.55520 -0.00001 0.01932 0.00997 0.02464 -0.53056 D23 1.51040 0.00003 0.14063 0.08821 0.22451 1.73491 D24 -1.63285 0.00003 0.14038 0.08801 0.22406 -1.40879 D25 -0.52056 -0.00018 0.00852 0.00374 0.01110 -0.50946 D26 0.51504 0.00020 -0.00957 -0.00437 -0.01323 0.50181 D27 0.54185 0.00018 -0.00776 -0.00465 -0.01272 0.52914 D28 -0.58062 -0.00027 0.00097 -0.00056 0.00050 -0.58012 D29 0.48215 -0.00035 -0.01175 -0.00960 -0.02008 0.46207 D30 -0.78049 -0.00059 -0.03337 -0.02624 -0.06042 -0.84090 D31 0.81129 0.00064 0.03866 0.03004 0.06976 0.88105 D32 -0.45761 0.00036 0.01687 0.01331 0.03033 -0.42728 D33 -1.01696 0.00021 0.00685 0.00712 0.01284 -1.00412 D34 0.10533 0.00026 0.01942 0.01638 0.03601 0.14134 D35 0.01395 0.00018 0.00195 0.00394 0.00617 0.02012 D36 1.13624 0.00023 0.01452 0.01320 0.02935 1.16558 D37 1.52358 0.00026 -0.01217 -0.00263 -0.01505 1.50853 D38 0.34632 0.00016 -0.01214 -0.00571 -0.01638 0.32994 D39 0.58117 0.00034 0.01602 0.01711 0.03155 0.61272 D40 -0.59608 0.00023 0.01605 0.01403 0.03022 -0.56587 D41 -1.55384 -0.00033 0.00665 -0.00219 0.00271 -1.55113 D42 -0.31447 -0.00016 0.01839 0.01009 0.02780 -0.28666 D43 -0.61157 -0.00036 -0.02192 -0.02169 -0.04368 -0.65524 D44 0.62780 -0.00019 -0.01018 -0.00941 -0.01858 0.60922 D45 -0.01390 -0.00018 -0.00193 -0.00392 -0.00611 -0.02001 D46 -1.12955 -0.00032 -0.01384 -0.01357 -0.02932 -1.15887 D47 1.01527 -0.00016 -0.00738 -0.00727 -0.01398 1.00129 D48 -0.10038 -0.00029 -0.01929 -0.01692 -0.03719 -0.13757 D49 0.98270 -0.00017 -0.01347 -0.01134 -0.02369 0.95901 D50 -0.13582 -0.00026 -0.02521 -0.02053 -0.04696 -0.18278 D51 -0.01384 -0.00018 -0.00192 -0.00391 -0.00610 -0.01994 D52 -1.13236 -0.00026 -0.01367 -0.01309 -0.02937 -1.16173 D53 -1.59990 -0.00002 -0.00886 -0.00441 -0.01475 -1.61465 D54 -0.43816 -0.00020 0.00097 0.00045 0.00184 -0.43631 D55 -0.59029 0.00022 -0.02874 -0.01722 -0.04707 -0.63737 D56 0.57146 0.00004 -0.01892 -0.01236 -0.03049 0.54097 D57 1.60630 0.00001 0.01021 0.00538 0.01603 1.62233 D58 0.49550 0.00029 0.00999 0.00781 0.01844 0.51394 D59 0.57269 -0.00020 0.02610 0.01595 0.04230 0.61499 D60 -0.53811 0.00008 0.02588 0.01839 0.04472 -0.49339 D61 0.01386 0.00018 0.00193 0.00390 0.00608 0.01994 D62 1.12883 0.00022 0.01269 0.01144 0.02486 1.15369 D63 -0.98305 0.00015 0.01245 0.01033 0.02165 -0.96141 D64 0.13192 0.00019 0.02321 0.01787 0.04042 0.17234 D65 -1.47475 0.00068 0.01165 0.01334 0.02377 -1.45098 D66 -0.39441 0.00027 0.00226 0.00306 0.00449 -0.38992 D67 -0.30436 0.00053 0.02717 0.02466 0.05302 -0.25135 D68 0.77598 0.00012 0.01778 0.01438 0.03374 0.80971 D69 1.72302 0.00043 0.02385 0.02026 0.04565 1.76867 D70 0.57304 0.00050 0.02457 0.02028 0.04612 0.61916 D71 0.34069 -0.00021 -0.02442 -0.01815 -0.04380 0.29690 D72 -0.80929 -0.00013 -0.02370 -0.01813 -0.04332 -0.85261 D73 0.00939 -0.00015 0.00120 -0.00112 0.00013 0.00952 D74 1.06865 -0.00017 0.00042 -0.00152 -0.00097 1.06768 D75 -1.05957 0.00001 0.00103 0.00069 0.00246 -1.05710 D76 -0.00030 -0.00001 0.00025 0.00029 0.00136 0.00106 D77 -1.02645 -0.00004 0.00804 0.00457 0.01231 -1.01415 D78 0.02091 -0.00005 0.00384 0.00194 0.00548 0.02639 D79 0.00030 0.00001 -0.00025 -0.00029 -0.00135 -0.00105 D80 1.04766 -0.00001 -0.00445 -0.00293 -0.00818 1.03948 D81 1.10470 -0.00003 0.00644 0.00423 0.01017 1.11487 D82 0.02632 -0.00005 0.00399 0.00191 0.00540 0.03172 D83 0.00029 0.00001 -0.00024 -0.00028 -0.00132 -0.00103 D84 -1.07808 -0.00001 -0.00269 -0.00260 -0.00609 -1.08418 D85 -0.05466 0.00012 -0.01065 -0.00588 -0.01835 -0.07301 D86 1.04223 -0.00010 -0.00513 -0.00390 -0.00908 1.03315 D87 -1.09719 0.00022 -0.00527 -0.00169 -0.00791 -1.10510 D88 -0.00030 -0.00001 0.00025 0.00029 0.00136 0.00106 D89 -1.72423 -0.00031 -0.02449 -0.01921 -0.04546 -1.76969 D90 -0.31965 0.00026 0.02798 0.02140 0.05056 -0.26908 D91 -0.64014 -0.00045 -0.03562 -0.02680 -0.06384 -0.70398 D92 0.76445 0.00012 0.01685 0.01381 0.03218 0.79663 D93 1.45758 -0.00055 -0.01593 -0.01524 -0.02987 1.42771 D94 0.30444 -0.00045 -0.02645 -0.02308 -0.04857 0.25588 D95 0.34502 -0.00021 -0.01276 -0.00963 -0.02323 0.32179 D96 -0.80812 -0.00010 -0.02328 -0.01748 -0.04192 -0.85004 D97 3.13980 0.00000 -0.00027 -0.00024 -0.00051 3.13929 D98 -0.00158 0.00000 -0.00029 -0.00021 -0.00050 -0.00208 D99 -0.00016 0.00000 -0.00003 -0.00005 -0.00007 -0.00023 D100 -3.14154 0.00000 -0.00005 -0.00001 -0.00006 3.14159 D101 -3.13976 0.00000 0.00027 0.00028 0.00055 -3.13921 D102 0.00189 -0.00001 0.00027 -0.00004 0.00023 0.00213 D103 0.00019 0.00000 0.00002 0.00008 0.00010 0.00029 D104 -3.14134 -0.00001 0.00002 -0.00024 -0.00021 -3.14155 D105 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D106 3.14123 0.00001 0.00001 0.00015 0.00016 3.14139 D107 3.14131 0.00000 0.00002 -0.00007 -0.00005 3.14126 D108 -0.00059 0.00001 0.00003 0.00012 0.00015 -0.00044 D109 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00002 D110 -3.14139 -0.00001 0.00002 -0.00022 -0.00019 -3.14159 D111 3.14153 0.00001 0.00001 0.00029 0.00030 -3.14135 D112 0.00013 0.00000 0.00002 0.00011 0.00013 0.00027 D113 0.00025 0.00000 0.00003 0.00008 0.00011 0.00036 D114 -3.14048 -0.00002 0.00006 -0.00008 -0.00002 -3.14050 D115 -3.14104 -0.00001 0.00003 -0.00011 -0.00008 -3.14112 D116 0.00141 -0.00003 0.00006 -0.00027 -0.00022 0.00120 D117 -0.00022 0.00000 -0.00004 -0.00004 -0.00008 -0.00031 D118 3.14051 0.00002 -0.00007 0.00012 0.00005 3.14056 D119 3.14117 0.00001 -0.00005 0.00014 0.00009 3.14126 D120 -0.00128 0.00003 -0.00008 0.00030 0.00022 -0.00106 Item Value Threshold Converged? Maximum Force 0.005937 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.467503 0.001800 NO RMS Displacement 0.086390 0.001200 NO Predicted change in Energy=-5.147881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 21:24:46 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.147939 -0.066190 0.071739 2 29 0 -1.070012 0.051631 5.812213 3 29 0 1.725366 0.011226 4.556926 4 29 0 -2.030835 0.005879 3.439763 5 29 0 -0.150668 -1.473007 4.039685 6 29 0 1.704496 -1.219105 2.270774 7 29 0 -0.641294 -1.191029 1.661461 8 29 0 -0.696744 1.207017 1.627977 9 29 0 1.648007 1.128677 2.239993 10 29 0 -0.137200 1.497181 4.011565 11 7 0 0.480831 -0.023961 -1.923965 12 6 0 1.376255 -0.003030 -2.940081 13 6 0 -0.841846 -0.019680 -2.215737 14 6 0 0.984327 0.022786 -4.290783 15 1 0 2.429780 -0.007193 -2.669069 16 6 0 -1.320796 0.005426 -3.538838 17 1 0 -1.531514 -0.036900 -1.375288 18 6 0 -0.390019 0.026816 -4.593196 19 1 0 1.736960 0.039174 -5.073224 20 1 0 -2.390216 0.007964 -3.726718 21 1 0 -0.727507 0.045516 -5.627788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.155179 0.000000 3 Cu 4.522866 3.064559 0.000000 4 Cu 4.631779 2.560038 3.918817 0.000000 5 Cu 4.405690 2.512284 2.447446 2.466178 0.000000 6 Cu 2.544547 4.674875 2.596274 4.101197 2.575878 7 Cu 2.644585 4.353935 3.928131 2.554559 2.444621 8 Cu 2.728697 4.356842 3.984379 2.550509 3.646514 9 Cu 2.525688 4.616104 2.573492 4.029144 3.639078 10 Cu 4.429214 2.490399 2.444307 2.477255 2.970352 11 N 2.104673 7.890455 6.599397 5.922747 6.169574 12 C 3.021122 9.087896 7.505144 7.232617 7.294481 13 C 3.032153 8.031508 7.242961 5.779189 6.459116 14 C 4.366496 10.309785 8.878695 8.297760 8.539456 15 H 3.026322 9.175192 7.260271 7.564065 7.335850 16 C 4.374477 9.354527 8.649886 7.014630 7.809544 17 H 3.045359 7.202846 6.767625 4.841060 5.769841 18 C 4.912798 10.427634 9.391476 8.198850 8.765466 19 H 5.179643 11.241530 9.630197 9.309583 9.428411 20 H 5.191562 9.629956 9.249691 7.175487 8.217412 21 H 6.001199 11.445129 10.475980 9.160825 9.802994 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423795 0.000000 8 Cu 3.473501 2.398921 0.000000 9 Cu 2.348663 3.310081 2.424574 0.000000 10 Cu 3.714890 3.606047 2.465517 2.541894 0.000000 11 N 4.530072 3.934016 3.939325 4.475424 6.158437 12 C 5.360931 5.162948 5.160300 5.309216 7.270939 13 C 5.296343 4.055236 4.037323 5.231789 6.447998 14 C 6.716767 6.288497 6.265790 6.656914 8.506506 15 H 5.137783 5.439342 5.451061 5.099045 7.313234 16 C 6.663592 5.379251 5.341277 6.593206 7.786836 17 H 5.016287 3.368434 3.356154 4.953603 5.771975 18 C 7.283776 6.377069 6.339555 7.215270 8.733144 19 H 7.451082 7.247446 7.224464 7.394463 9.389976 20 H 7.364935 5.790405 5.742677 7.291425 8.196028 21 H 8.360693 7.393891 7.348208 8.289649 9.765906 11 12 13 14 15 11 N 0.000000 12 C 1.354517 0.000000 13 C 1.354483 2.333436 0.000000 14 C 2.420232 1.406653 2.764512 0.000000 15 H 2.086591 1.087832 3.302908 2.172600 0.000000 16 C 2.419615 2.762728 1.407345 2.424729 3.850127 17 H 2.085845 3.302249 1.087333 3.851381 4.167326 18 C 2.808159 2.419382 2.420459 1.407230 3.413897 19 H 3.391118 2.163837 3.849537 1.085790 2.502422 20 H 3.390258 3.847756 2.163626 3.421392 4.934694 21 H 3.896565 3.413495 3.414589 2.172205 4.327270 16 17 18 19 20 16 C 0.000000 17 H 2.174200 0.000000 18 C 1.406582 3.414968 0.000000 19 H 3.421308 4.935934 2.180509 0.000000 20 H 1.085801 2.503719 2.179891 4.341386 0.000000 21 H 2.171937 4.328624 1.088407 2.526100 2.525881 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2985152 0.0991650 0.0914451 Leave Link 202 at Tue Jul 29 21:24:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3729.3218904368 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 21:25:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6818 LenP2D= 26621. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 21:25:26 2008, MaxMem= 1009254400 cpu: 25.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 21:25:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2376.68022813516 Leave Link 401 at Tue Jul 29 21:26:01 2008, MaxMem= 1009254400 cpu: 53.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.05469889763 DIIS: error= 6.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.05469889763 IErMin= 1 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 GapD= 0.155 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.59D-03 MaxDP=3.08D-02 OVMax= 4.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-03 CP: 1.00D+00 E= -2210.06895467568 Delta-E= -0.014255778046 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06895467568 IErMin= 2 ErrMin= 5.22D-04 ErrMax= 5.22D-04 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.469D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D-02 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=7.26D-03 DE=-1.43D-02 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-04 CP: 9.99D-01 1.04D+00 E= -2210.06836311116 Delta-E= 0.000591564518 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.06895467568 IErMin= 2 ErrMin= 5.22D-04 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 2.29D-04 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: -0.291D-01 0.739D+00 0.290D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.601D-02 0.724D+00 0.282D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=5.07D-03 DE= 5.92D-04 OVMax= 7.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.99D-01 1.06D+00 4.28D-01 E= -2210.06935219894 Delta-E= -0.000989087783 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.06935219894 IErMin= 4 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.169D-01 0.346D+00 0.171D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.169D-01 0.345D+00 0.171D+00 0.501D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=9.27D-04 DE=-9.89D-04 OVMax= 4.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.93D-05 CP: 1.00D+00 1.07D+00 4.63D-01 8.26D-01 E= -2210.06938587578 Delta-E= -0.000033676838 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.06938587578 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.345D-02 0.375D-01 0.403D-01 0.320D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.344D-02 0.374D-01 0.403D-01 0.320D+00 0.606D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=6.92D-04 DE=-3.37D-05 OVMax= 4.44D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 9.99D-01 1.07D+00 4.68D-01 9.47D-01 1.09D+00 E= -2210.06939166853 Delta-E= -0.000005792751 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.06939166853 IErMin= 6 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 6.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.485D-01-0.783D-02 0.137D+00 0.524D+00 0.394D+00 Coeff: 0.116D-02-0.485D-01-0.783D-02 0.137D+00 0.524D+00 0.394D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=4.60D-04 DE=-5.79D-06 OVMax= 2.50D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 1.07D+00 4.91D-01 9.92D-01 1.21D+00 CP: 6.25D-01 E= -2210.06939776670 Delta-E= -0.000006098168 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.06939776670 IErMin= 7 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.384D-01-0.129D-01 0.297D-01 0.209D+00 0.247D+00 Coeff-Com: 0.564D+00 Coeff: 0.142D-02-0.384D-01-0.129D-01 0.297D-01 0.209D+00 0.247D+00 Coeff: 0.564D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.75D-04 DE=-6.10D-06 OVMax= 1.51D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-06 CP: 9.99D-01 1.07D+00 4.97D-01 1.04D+00 1.25D+00 CP: 7.27D-01 1.04D+00 E= -2210.06939850385 Delta-E= -0.000000737146 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.06939850385 IErMin= 8 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-03-0.172D-01-0.857D-02-0.206D-01-0.189D-02 0.832D-01 Coeff-Com: 0.495D+00 0.469D+00 Coeff: 0.888D-03-0.172D-01-0.857D-02-0.206D-01-0.189D-02 0.832D-01 Coeff: 0.495D+00 0.469D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=1.33D-04 DE=-7.37D-07 OVMax= 1.02D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 9.99D-01 1.07D+00 5.00D-01 1.06D+00 1.30D+00 CP: 7.79D-01 1.19D+00 7.63D-01 E= -2210.06939884995 Delta-E= -0.000000346106 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.06939884995 IErMin= 9 ErrMin= 8.47D-06 ErrMax= 8.47D-06 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03 0.801D-03-0.178D-02-0.267D-01-0.733D-01-0.268D-01 Coeff-Com: 0.127D+00 0.377D+00 0.623D+00 Coeff: 0.168D-03 0.801D-03-0.178D-02-0.267D-01-0.733D-01-0.268D-01 Coeff: 0.127D+00 0.377D+00 0.623D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=7.49D-05 DE=-3.46D-07 OVMax= 6.80D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 9.99D-01 1.07D+00 5.02D-01 1.07D+00 1.35D+00 CP: 8.18D-01 1.30D+00 9.35D-01 9.60D-01 E= -2210.06939893309 Delta-E= -0.000000083140 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.06939893309 IErMin=10 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 9.10D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.320D-02 0.178D-04-0.143D-01-0.475D-01-0.264D-01 Coeff-Com: 0.470D-02 0.202D+00 0.430D+00 0.448D+00 Coeff: -0.266D-04 0.320D-02 0.178D-04-0.143D-01-0.475D-01-0.264D-01 Coeff: 0.470D-02 0.202D+00 0.430D+00 0.448D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.73D-05 DE=-8.31D-08 OVMax= 1.31D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.14D-07 CP: 9.99D-01 1.07D+00 5.02D-01 1.07D+00 1.35D+00 CP: 8.29D-01 1.32D+00 9.93D-01 9.28D-01 6.12D-01 E= -2210.06939894569 Delta-E= -0.000000012593 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.06939894569 IErMin=11 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 9.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-04 0.234D-02 0.319D-03-0.587D-02-0.235D-01-0.151D-01 Coeff-Com: -0.218D-01 0.891D-01 0.224D+00 0.347D+00 0.403D+00 Coeff: -0.501D-04 0.234D-02 0.319D-03-0.587D-02-0.235D-01-0.151D-01 Coeff: -0.218D-01 0.891D-01 0.224D+00 0.347D+00 0.403D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=8.76D-06 DE=-1.26D-08 OVMax= 4.47D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 9.99D-01 1.07D+00 5.02D-01 1.07D+00 1.35D+00 CP: 8.32D-01 1.33D+00 1.02D+00 9.30D-01 6.71D-01 CP: 7.04D-01 E= -2210.06939894788 Delta-E= -0.000000002198 Rises=F Damp=F DIIS: error= 6.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.06939894788 IErMin=12 ErrMin= 6.94D-07 ErrMax= 6.94D-07 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04 0.850D-03 0.211D-03-0.632D-03-0.493D-02-0.453D-02 Coeff-Com: -0.169D-01 0.985D-02 0.590D-01 0.151D+00 0.256D+00 0.550D+00 Coeff: -0.280D-04 0.850D-03 0.211D-03-0.632D-03-0.493D-02-0.453D-02 Coeff: -0.169D-01 0.985D-02 0.590D-01 0.151D+00 0.256D+00 0.550D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=4.51D-06 DE=-2.20D-09 OVMax= 1.89D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 9.99D-01 1.07D+00 5.03D-01 1.07D+00 1.35D+00 CP: 8.33D-01 1.34D+00 1.02D+00 9.48D-01 6.79D-01 CP: 7.53D-01 7.53D-01 E= -2210.06939894823 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.06939894823 IErMin=13 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.178D-03 0.984D-04 0.658D-03 0.105D-02-0.222D-03 Coeff-Com: -0.715D-02-0.130D-01-0.456D-02 0.403D-01 0.101D+00 0.438D+00 Coeff-Com: 0.443D+00 Coeff: -0.115D-04 0.178D-03 0.984D-04 0.658D-03 0.105D-02-0.222D-03 Coeff: -0.715D-02-0.130D-01-0.456D-02 0.403D-01 0.101D+00 0.438D+00 Coeff: 0.443D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.75D-06 DE=-3.47D-10 OVMax= 9.06D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 9.99D-01 1.07D+00 5.03D-01 1.07D+00 1.35D+00 CP: 8.33D-01 1.34D+00 1.02D+00 9.62D-01 7.00D-01 CP: 7.39D-01 8.63D-01 6.08D-01 E= -2210.06939894822 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.06939894823 IErMin=14 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-05-0.478D-04 0.242D-04 0.496D-03 0.137D-02 0.657D-03 Coeff-Com: -0.197D-02-0.841D-02-0.115D-01 0.173D-03 0.214D-01 0.151D+00 Coeff-Com: 0.248D+00 0.598D+00 Coeff: -0.138D-05-0.478D-04 0.242D-04 0.496D-03 0.137D-02 0.657D-03 Coeff: -0.197D-02-0.841D-02-0.115D-01 0.173D-03 0.214D-01 0.151D+00 Coeff: 0.248D+00 0.598D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=7.48D-07 DE= 1.36D-11 OVMax= 2.43D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 9.99D-01 1.07D+00 5.03D-01 1.07D+00 1.35D+00 CP: 8.33D-01 1.34D+00 1.02D+00 9.63D-01 7.03D-01 CP: 7.50D-01 8.70D-01 7.10D-01 8.26D-01 E= -2210.06939894828 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.06939894828 IErMin=15 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 6.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-06-0.559D-04 0.308D-06 0.176D-03 0.642D-03 0.439D-03 Coeff-Com: 0.700D-04-0.258D-02-0.659D-02-0.799D-02-0.399D-02 0.155D-01 Coeff-Com: 0.771D-01 0.399D+00 0.529D+00 Coeff: 0.885D-06-0.559D-04 0.308D-06 0.176D-03 0.642D-03 0.439D-03 Coeff: 0.700D-04-0.258D-02-0.659D-02-0.799D-02-0.399D-02 0.155D-01 Coeff: 0.771D-01 0.399D+00 0.529D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.47D-07 DE=-6.00D-11 OVMax= 8.16D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 9.99D-01 1.07D+00 5.03D-01 1.07D+00 1.35D+00 CP: 8.33D-01 1.34D+00 1.02D+00 9.62D-01 7.04D-01 CP: 7.58D-01 8.81D-01 7.04D-01 8.49D-01 7.85D-01 E= -2210.06939894819 Delta-E= 0.000000000086 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2210.06939894828 IErMin=16 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-06-0.325D-04-0.167D-05 0.789D-04 0.326D-03 0.242D-03 Coeff-Com: 0.175D-03-0.108D-02-0.336D-02-0.499D-02-0.344D-02 0.128D-02 Coeff-Com: 0.309D-01 0.212D+00 0.329D+00 0.439D+00 Coeff: 0.657D-06-0.325D-04-0.167D-05 0.789D-04 0.326D-03 0.242D-03 Coeff: 0.175D-03-0.108D-02-0.336D-02-0.499D-02-0.344D-02 0.128D-02 Coeff: 0.309D-01 0.212D+00 0.329D+00 0.439D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=8.67D-08 DE= 8.64D-11 OVMax= 1.62D-07 SCF Done: E(RB+HF-LYP) = -2210.06939895 A.U. after 16 cycles Convg = 0.3705D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521072921199D+03 PE=-1.284158237553D+04 EE= 5.381118164943D+03 Leave Link 502 at Tue Jul 29 21:37:08 2008, MaxMem= 1009254400 cpu: 2597.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6818 LenP2D= 26621. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 21:37:31 2008, MaxMem= 1009254400 cpu: 45.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 21:37:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 21:40:23 2008, MaxMem= 1009254400 cpu: 597.5 (Enter /share/apps//g03/l716.exe) Dipole =-1.05733129D-01 1.05068168D-02-3.52916109D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000081314 0.000171930 -0.003736319 2 29 -0.005252824 0.000092486 0.002151972 3 29 0.003260975 -0.000519753 -0.001279238 4 29 0.000606689 0.000003496 0.000998395 5 29 0.002059819 0.000584497 0.002629808 6 29 0.000697483 -0.004821305 -0.000560979 7 29 -0.002446247 -0.002856886 -0.001724577 8 29 -0.002730996 0.003559624 -0.001635718 9 29 0.000973779 0.004587508 -0.000795011 10 29 0.000885419 -0.000546494 0.001971886 11 7 0.003971421 -0.000346551 0.007198301 12 6 0.005332205 0.000134631 -0.006587142 13 6 -0.008611529 0.000049330 -0.003037650 14 6 0.000125870 -0.000018877 0.002599286 15 1 -0.001392889 -0.000016809 0.000883385 16 6 0.001027663 -0.000034781 0.002739065 17 1 0.001585161 -0.000012034 -0.000102021 18 6 -0.000652088 0.000009313 -0.003282543 19 1 -0.000187201 -0.000030457 0.000328421 20 1 0.000353524 -0.000015204 0.000121804 21 1 0.000312448 0.000026338 0.001118876 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611529 RMS 0.002580603 Leave Link 716 at Tue Jul 29 21:40:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005259935 RMS 0.000754705 Search for a local minimum. Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.05D+00 RLast= 8.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.01051 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02179 0.02210 0.02342 Eigenvalues --- 0.02506 0.03059 0.03812 0.05526 0.05949 Eigenvalues --- 0.06351 0.06776 0.06880 0.06963 0.07458 Eigenvalues --- 0.07676 0.08005 0.08138 0.08286 0.08912 Eigenvalues --- 0.09126 0.09355 0.09617 0.10354 0.10498 Eigenvalues --- 0.10960 0.11520 0.11810 0.12504 0.13026 Eigenvalues --- 0.13275 0.13889 0.16000 0.16001 0.16003 Eigenvalues --- 0.16137 0.18321 0.22015 0.22878 0.24058 Eigenvalues --- 0.24685 0.33177 0.33639 0.33968 0.34049 Eigenvalues --- 0.36544 0.41023 0.44357 0.45680 0.46031 Eigenvalues --- 0.54811 0.878951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.37622548D-04. Quartic linear search produced a step of 0.31747. Iteration 1 RMS(Cart)= 0.04639146 RMS(Int)= 0.00162459 Iteration 2 RMS(Cart)= 0.00212494 RMS(Int)= 0.00105015 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00105015 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80850 0.00087 -0.00889 -0.00078 -0.00850 4.80000 R2 4.99754 0.00132 -0.00245 0.01572 0.01378 5.01132 R3 5.15649 0.00155 0.00884 0.02886 0.03822 5.19471 R4 4.77286 0.00076 -0.01256 -0.00406 -0.01592 4.75694 R5 3.97726 -0.00248 -0.00814 -0.01033 -0.01847 3.95879 R6 5.79118 0.00263 0.06461 0.08450 0.14769 5.93886 R7 4.83777 -0.00026 -0.00275 -0.00020 -0.00370 4.83407 R8 4.74753 0.00099 -0.01204 0.00050 -0.01093 4.73660 R9 4.70617 0.00109 -0.01420 -0.00053 -0.01428 4.69190 R10 4.62500 -0.00029 0.00125 0.00034 0.00196 4.62696 R11 4.90625 0.00050 0.00739 0.01438 0.02180 4.92804 R12 4.86319 0.00070 0.00357 0.00918 0.01207 4.87526 R13 4.61907 0.00028 0.00215 0.00788 0.01094 4.63000 R14 4.66040 0.00020 0.00406 0.00964 0.01420 4.67460 R15 4.82742 0.00073 0.00189 0.01128 0.01323 4.84065 R16 4.81976 0.00083 0.00205 0.01124 0.01288 4.83264 R17 4.68133 -0.00019 0.00564 0.00703 0.01267 4.69400 R18 4.86770 0.00055 0.00609 0.01354 0.02059 4.88830 R19 4.61967 0.00128 -0.01430 0.00287 -0.01160 4.60807 R20 4.58031 0.00081 0.00453 0.00993 0.01440 4.59470 R21 4.43833 0.00242 -0.00514 0.02188 0.01510 4.45343 R22 4.53330 0.00185 -0.00097 0.01413 0.01209 4.54540 R23 4.58178 0.00101 0.00263 0.00805 0.01023 4.59202 R24 4.65915 0.00110 -0.01120 0.00356 -0.00729 4.65186 R25 4.80348 0.00072 -0.00032 0.00706 0.00640 4.80989 R26 2.55967 0.00461 0.00069 0.00363 0.00432 2.56399 R27 2.55960 0.00526 0.00082 0.00453 0.00535 2.56495 R28 2.65819 -0.00177 -0.00027 -0.00166 -0.00193 2.65625 R29 2.05570 -0.00113 -0.00023 -0.00131 -0.00154 2.05417 R30 2.65950 -0.00208 -0.00032 -0.00201 -0.00233 2.65717 R31 2.05476 -0.00108 -0.00030 -0.00105 -0.00135 2.05342 R32 2.65928 0.00110 0.00001 0.00055 0.00056 2.65984 R33 2.05184 -0.00037 -0.00008 -0.00030 -0.00038 2.05147 R34 2.65805 0.00144 0.00008 0.00089 0.00097 2.65902 R35 2.05187 -0.00037 -0.00008 -0.00033 -0.00041 2.05146 R36 2.05679 -0.00116 -0.00017 -0.00121 -0.00139 2.05540 A1 1.43679 0.00020 0.00333 0.00387 0.00680 1.44359 A2 2.68575 -0.00033 0.00125 -0.00595 -0.01414 2.67161 A3 1.38892 0.00016 -0.00087 -0.00117 -0.00285 1.38607 A4 1.94345 -0.00006 -0.03294 -0.02355 -0.05941 1.88403 A5 1.89352 0.00003 -0.03666 -0.02563 -0.06416 1.82936 A6 2.62054 -0.00005 -0.00595 -0.00853 -0.02215 2.59839 A7 1.53330 -0.00048 0.00512 -0.00034 0.00446 1.53776 A8 1.27140 -0.00033 -0.01526 -0.01639 -0.03243 1.23898 A9 1.93864 -0.00001 -0.01048 -0.00915 -0.01900 1.91964 A10 1.91307 -0.00003 -0.01272 -0.01186 -0.02417 1.88891 A11 1.62083 0.00033 -0.01055 -0.00639 -0.01748 1.60335 A12 1.30510 -0.00001 -0.02089 -0.01834 -0.03954 1.26556 A13 1.65640 0.00027 -0.00750 -0.00337 -0.01110 1.64530 A14 2.03682 0.00056 -0.00539 -0.00030 -0.00580 2.03103 A15 2.04157 0.00059 -0.00521 0.00016 -0.00512 2.03645 A16 1.62726 0.00033 -0.01072 -0.00721 -0.01822 1.60904 A17 1.28917 -0.00001 -0.02162 -0.01939 -0.04103 1.24813 A18 1.59774 0.00027 -0.01277 -0.00917 -0.02214 1.57560 A19 2.32986 0.00064 0.01827 0.02280 0.04134 2.37120 A20 2.14473 -0.00007 0.00388 0.00255 0.00590 2.15063 A21 1.84641 0.00003 0.02160 0.01950 0.04131 1.88771 A22 1.86449 0.00003 0.00767 0.00567 0.01313 1.87762 A23 1.89960 0.00004 0.01081 0.00935 0.01966 1.91926 A24 2.15080 -0.00034 0.00008 -0.00378 -0.00364 2.14717 A25 2.07214 0.00010 -0.00712 -0.00320 -0.01064 2.06151 A26 1.79635 -0.00005 0.00052 -0.00030 -0.00006 1.79630 A27 1.66113 -0.00024 -0.01019 -0.01270 -0.02329 1.63784 A28 1.53264 -0.00009 -0.00382 -0.00567 -0.00975 1.52288 A29 2.19838 -0.00023 0.00482 0.00332 0.00823 2.20661 A30 2.09217 -0.00033 -0.00225 -0.00545 -0.00750 2.08468 A31 1.93571 -0.00020 0.01232 0.01024 0.02259 1.95830 A32 1.70472 -0.00018 -0.00615 -0.00697 -0.01335 1.69137 A33 1.60826 0.00014 0.00328 0.00524 0.00868 1.61694 A34 2.14005 -0.00032 0.00030 -0.00161 -0.00110 2.13895 A35 2.04077 -0.00036 -0.00595 -0.00859 -0.01443 2.02634 A36 1.88738 -0.00028 0.00809 0.00503 0.01271 1.90009 A37 1.51259 -0.00001 -0.00419 -0.00353 -0.00803 1.50456 A38 1.66986 -0.00029 -0.00889 -0.00981 -0.01897 1.65089 A39 2.18148 -0.00040 0.00305 -0.00058 0.00303 2.18450 A40 2.12686 0.00002 -0.00239 0.00147 -0.00078 2.12608 A41 1.84456 -0.00003 0.00501 0.00534 0.01056 1.85513 A42 1.62970 -0.00004 0.00473 0.00396 0.00910 1.63879 A43 1.72407 -0.00030 -0.00425 -0.00532 -0.00920 1.71487 A44 2.14801 0.00003 0.00383 0.00320 0.00623 2.15424 A45 2.32243 0.00055 0.01702 0.01954 0.03646 2.35889 A46 1.84212 -0.00002 0.02085 0.01803 0.03894 1.88107 A47 1.89346 0.00006 0.00970 0.00726 0.01667 1.91012 A48 1.86368 0.00010 0.00774 0.00644 0.01362 1.87730 A49 2.09683 -0.00015 -0.00115 -0.00090 -0.00205 2.09478 A50 2.11046 0.00069 0.00136 0.00250 0.00386 2.11432 A51 2.07590 -0.00054 -0.00021 -0.00160 -0.00181 2.07409 A52 2.13699 -0.00081 0.00000 -0.00041 -0.00041 2.13658 A53 2.04123 -0.00083 -0.00032 -0.00279 -0.00311 2.03812 A54 2.10497 0.00164 0.00032 0.00320 0.00351 2.10848 A55 2.13519 -0.00070 -0.00021 0.00008 -0.00013 2.13506 A56 2.04073 -0.00084 -0.00034 -0.00350 -0.00384 2.03689 A57 2.10726 0.00154 0.00055 0.00342 0.00397 2.11123 A58 2.06976 0.00109 0.00018 0.00183 0.00201 2.07177 A59 2.09336 -0.00064 -0.00019 -0.00094 -0.00113 2.09223 A60 2.12007 -0.00045 0.00000 -0.00089 -0.00088 2.11918 A61 2.07121 0.00091 0.00037 0.00123 0.00160 2.07281 A62 2.09198 -0.00051 -0.00029 -0.00072 -0.00101 2.09097 A63 2.12000 -0.00039 -0.00007 -0.00051 -0.00059 2.11941 A64 2.07732 0.00005 -0.00013 -0.00113 -0.00127 2.07605 A65 2.10267 0.00002 0.00010 0.00082 0.00092 2.10359 A66 2.10320 -0.00007 0.00004 0.00031 0.00035 2.10354 D1 -0.67984 -0.00019 -0.00358 -0.00788 -0.01118 -0.69103 D2 0.48627 -0.00048 -0.00841 -0.01430 -0.02252 0.46375 D3 -2.71964 -0.00041 0.08166 0.05124 0.13481 -2.58483 D4 -1.55352 -0.00069 0.07682 0.04482 0.12347 -1.43005 D5 0.70685 -0.00055 0.00977 0.00171 0.01205 0.71889 D6 -0.54282 -0.00004 0.00623 0.00288 0.00954 -0.53328 D7 -1.92925 -0.00055 0.03369 0.01953 0.05200 -1.87725 D8 3.10427 -0.00004 0.03015 0.02070 0.04949 -3.12943 D9 -0.69551 0.00059 -0.00870 -0.00039 -0.00918 -0.70468 D10 0.50963 -0.00002 -0.00858 -0.00523 -0.01383 0.49580 D11 2.01917 0.00033 -0.02639 -0.01564 -0.04256 1.97661 D12 -3.05888 -0.00027 -0.02627 -0.02048 -0.04721 -3.10609 D13 0.72738 0.00019 0.00799 0.01296 0.02106 0.74844 D14 -0.49016 0.00046 0.00777 0.01241 0.01962 -0.47054 D15 2.73520 0.00032 -0.07309 -0.04384 -0.11443 2.62077 D16 1.51766 0.00059 -0.07330 -0.04439 -0.11586 1.40180 D17 -1.72875 0.00010 -0.07396 -0.05224 -0.12629 -1.85503 D18 1.41073 0.00010 -0.07410 -0.05244 -0.12664 1.28410 D19 -2.68225 0.00005 -0.00974 -0.00702 -0.01338 -2.69563 D20 0.45723 0.00004 -0.00988 -0.00722 -0.01373 0.44350 D21 2.61315 -0.00009 0.00797 0.00416 0.01116 2.62431 D22 -0.53056 -0.00009 0.00782 0.00395 0.01081 -0.51975 D23 1.73491 -0.00014 0.07128 0.04926 0.11821 1.85312 D24 -1.40879 -0.00014 0.07113 0.04905 0.11786 -1.29093 D25 -0.50946 -0.00022 0.00352 0.00033 0.00352 -0.50595 D26 0.50181 0.00024 -0.00420 -0.00127 -0.00525 0.49656 D27 0.52914 0.00028 -0.00404 -0.00166 -0.00578 0.52335 D28 -0.58012 -0.00038 0.00016 -0.00258 -0.00234 -0.58246 D29 0.46207 -0.00051 -0.00637 -0.01051 -0.01658 0.44550 D30 -0.84090 -0.00070 -0.01918 -0.02247 -0.04180 -0.88270 D31 0.88105 0.00078 0.02215 0.02554 0.04797 0.92902 D32 -0.42728 0.00048 0.00963 0.01375 0.02350 -0.40378 D33 -1.00412 0.00031 0.00407 0.00760 0.01125 -0.99287 D34 0.14134 0.00031 0.01143 0.01382 0.02536 0.16671 D35 0.02012 0.00024 0.00196 0.00530 0.00733 0.02745 D36 1.16558 0.00025 0.00932 0.01152 0.02144 1.18702 D37 1.50853 0.00032 -0.00478 0.00231 -0.00225 1.50628 D38 0.32994 0.00021 -0.00520 -0.00097 -0.00571 0.32424 D39 0.61272 0.00035 0.01002 0.01540 0.02510 0.63782 D40 -0.56587 0.00025 0.00959 0.01212 0.02165 -0.54422 D41 -1.55113 -0.00035 0.00086 -0.00709 -0.00696 -1.55808 D42 -0.28666 -0.00022 0.00883 0.00478 0.01335 -0.27331 D43 -0.65524 -0.00036 -0.01387 -0.01989 -0.03388 -0.68913 D44 0.60922 -0.00022 -0.00590 -0.00803 -0.01358 0.59564 D45 -0.02001 -0.00024 -0.00194 -0.00527 -0.00727 -0.02728 D46 -1.15887 -0.00034 -0.00931 -0.01223 -0.02226 -1.18113 D47 1.00129 -0.00024 -0.00444 -0.00750 -0.01176 0.98953 D48 -0.13757 -0.00034 -0.01181 -0.01446 -0.02675 -0.16432 D49 0.95901 -0.00018 -0.00752 -0.00900 -0.01603 0.94298 D50 -0.18278 -0.00027 -0.01491 -0.01701 -0.03230 -0.21508 D51 -0.01994 -0.00024 -0.00194 -0.00527 -0.00729 -0.02723 D52 -1.16173 -0.00034 -0.00932 -0.01328 -0.02356 -1.18529 D53 -1.61465 -0.00006 -0.00468 -0.00318 -0.00830 -1.62295 D54 -0.43631 -0.00028 0.00059 -0.00058 0.00018 -0.43613 D55 -0.63737 0.00030 -0.01494 -0.00953 -0.02474 -0.66211 D56 0.54097 0.00008 -0.00968 -0.00693 -0.01626 0.52471 D57 1.62233 0.00005 0.00509 0.00347 0.00861 1.63094 D58 0.51394 0.00037 0.00585 0.00750 0.01350 0.52744 D59 0.61499 -0.00027 0.01343 0.00869 0.02202 0.63701 D60 -0.49339 0.00005 0.01420 0.01272 0.02691 -0.46648 D61 0.01994 0.00024 0.00193 0.00522 0.00721 0.02715 D62 1.15369 0.00030 0.00789 0.01034 0.01850 1.17219 D63 -0.96141 0.00013 0.00687 0.00814 0.01448 -0.94692 D64 0.17234 0.00019 0.01283 0.01326 0.02578 0.19812 D65 -1.45098 0.00083 0.00755 0.01627 0.02338 -1.42760 D66 -0.38992 0.00043 0.00142 0.00559 0.00696 -0.38296 D67 -0.25135 0.00056 0.01683 0.02266 0.03982 -0.21153 D68 0.80971 0.00016 0.01071 0.01199 0.02340 0.83311 D69 1.76867 0.00048 0.01449 0.01820 0.03324 1.80191 D70 0.61916 0.00058 0.01464 0.01788 0.03294 0.65211 D71 0.29690 -0.00023 -0.01390 -0.01362 -0.02799 0.26890 D72 -0.85261 -0.00013 -0.01375 -0.01394 -0.02829 -0.88090 D73 0.00952 -0.00018 0.00004 -0.00308 -0.00305 0.00647 D74 1.06768 -0.00021 -0.00031 -0.00311 -0.00330 1.06438 D75 -1.05710 0.00001 0.00078 0.00084 0.00169 -1.05541 D76 0.00106 -0.00001 0.00043 0.00081 0.00143 0.00249 D77 -1.01415 -0.00015 0.00391 0.00079 0.00448 -1.00967 D78 0.02639 -0.00009 0.00174 0.00051 0.00203 0.02842 D79 -0.00105 0.00001 -0.00043 -0.00080 -0.00142 -0.00247 D80 1.03948 0.00008 -0.00260 -0.00108 -0.00386 1.03562 D81 1.11487 -0.00011 0.00323 0.00183 0.00484 1.11971 D82 0.03172 -0.00004 0.00171 0.00090 0.00239 0.03411 D83 -0.00103 0.00001 -0.00042 -0.00079 -0.00139 -0.00242 D84 -1.08418 0.00008 -0.00193 -0.00172 -0.00384 -1.08802 D85 -0.07301 0.00017 -0.00583 -0.00287 -0.00930 -0.08231 D86 1.03315 -0.00011 -0.00288 -0.00243 -0.00540 1.02776 D87 -1.10510 0.00027 -0.00251 0.00038 -0.00247 -1.10757 D88 0.00106 -0.00001 0.00043 0.00081 0.00143 0.00250 D89 -1.76969 -0.00035 -0.01443 -0.01632 -0.03159 -1.80128 D90 -0.26908 0.00029 0.01605 0.01606 0.03234 -0.23674 D91 -0.70398 -0.00055 -0.02027 -0.02211 -0.04285 -0.74683 D92 0.79663 0.00009 0.01022 0.01027 0.02108 0.81771 D93 1.42771 -0.00068 -0.00948 -0.01587 -0.02510 1.40261 D94 0.25588 -0.00048 -0.01542 -0.01908 -0.03416 0.22171 D95 0.32179 -0.00027 -0.00737 -0.00975 -0.01752 0.30427 D96 -0.85004 -0.00008 -0.01331 -0.01295 -0.02658 -0.87663 D97 3.13929 0.00001 -0.00016 0.00028 0.00012 3.13941 D98 -0.00208 0.00000 -0.00016 -0.00014 -0.00030 -0.00237 D99 -0.00023 0.00001 -0.00002 0.00048 0.00046 0.00022 D100 3.14159 0.00000 -0.00002 0.00006 0.00004 -3.14156 D101 -3.13921 0.00000 0.00018 0.00006 0.00023 -3.13898 D102 0.00213 -0.00001 0.00007 -0.00039 -0.00031 0.00182 D103 0.00029 0.00000 0.00003 -0.00015 -0.00011 0.00018 D104 -3.14155 -0.00001 -0.00007 -0.00059 -0.00066 3.14097 D105 -0.00009 -0.00001 -0.00001 -0.00047 -0.00048 -0.00057 D106 3.14139 0.00000 0.00005 -0.00026 -0.00021 3.14119 D107 3.14126 0.00000 -0.00001 -0.00003 -0.00004 3.14122 D108 -0.00044 0.00001 0.00005 0.00018 0.00023 -0.00021 D109 -0.00002 0.00000 -0.00001 -0.00018 -0.00019 -0.00021 D110 -3.14159 -0.00001 -0.00006 -0.00032 -0.00038 3.14122 D111 -3.14135 0.00001 0.00010 0.00028 0.00038 -3.14098 D112 0.00027 0.00000 0.00004 0.00015 0.00019 0.00046 D113 0.00036 0.00000 0.00004 0.00012 0.00016 0.00052 D114 -3.14050 -0.00001 -0.00001 0.00001 0.00001 -3.14050 D115 -3.14112 -0.00001 -0.00003 -0.00010 -0.00012 -3.14124 D116 0.00120 -0.00002 -0.00007 -0.00020 -0.00027 0.00093 D117 -0.00031 0.00001 -0.00003 0.00019 0.00016 -0.00014 D118 3.14056 0.00002 0.00001 0.00030 0.00031 3.14087 D119 3.14126 0.00001 0.00003 0.00032 0.00035 -3.14158 D120 -0.00106 0.00002 0.00007 0.00043 0.00050 -0.00056 Item Value Threshold Converged? Maximum Force 0.005260 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.264626 0.001800 NO RMS Displacement 0.048086 0.001200 NO Predicted change in Energy=-4.892352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 21:40:49 2008, MaxMem= 1009254400 cpu: 6.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.259505 -0.073604 0.063909 2 29 0 -1.210047 0.057197 5.720664 3 29 0 1.712143 0.013144 4.565025 4 29 0 -2.072192 0.004620 3.312820 5 29 0 -0.177530 -1.434066 3.990754 6 29 0 1.745504 -1.229800 2.272725 7 29 0 -0.590608 -1.191976 1.599737 8 29 0 -0.655510 1.212130 1.559298 9 29 0 1.676289 1.125576 2.237585 10 29 0 -0.167910 1.462714 3.959133 11 7 0 0.527522 -0.026799 -1.898389 12 6 0 1.391039 -0.005314 -2.944713 13 6 0 -0.806234 -0.020227 -2.150079 14 6 0 0.955364 0.023788 -4.280802 15 1 0 2.451249 -0.011417 -2.704868 16 6 0 -1.324777 0.007848 -3.456783 17 1 0 -1.466148 -0.038598 -1.286990 18 6 0 -0.427928 0.030150 -4.540793 19 1 0 1.682722 0.040648 -5.086514 20 1 0 -2.399360 0.011765 -3.610881 21 1 0 -0.797783 0.051418 -5.563431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.173707 0.000000 3 Cu 4.524649 3.142711 0.000000 4 Cu 4.654218 2.558080 3.986137 0.000000 5 Cu 4.397276 2.506500 2.448483 2.473693 0.000000 6 Cu 2.540049 4.720161 2.607808 4.144924 2.586776 7 Cu 2.651875 4.350422 3.943084 2.561559 2.438484 8 Cu 2.748923 4.354119 4.009706 2.557325 3.625300 9 Cu 2.517262 4.648033 2.579878 4.057559 3.614141 10 Cu 4.423862 2.482845 2.450093 2.483959 2.896968 11 N 2.094900 7.815124 6.571198 5.823762 6.095860 12 C 3.012270 9.047558 7.516622 7.151977 7.252754 13 C 3.028510 7.881475 7.171887 5.607720 6.332775 14 C 4.356432 10.233251 8.878146 8.174935 8.475106 15 H 3.015004 9.186914 7.307409 7.528237 7.332514 16 C 4.368114 9.178296 8.577431 6.810739 7.672099 17 H 3.042258 7.012986 6.659601 4.639764 5.609140 18 C 4.905251 10.291256 9.353936 8.023933 8.659904 19 H 5.169045 11.187648 9.651623 9.200516 9.382543 20 H 5.186392 9.407139 9.151497 6.931430 8.050579 21 H 5.992915 11.291625 10.434885 8.967393 9.688851 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.431412 0.000000 8 Cu 3.498123 2.405321 0.000000 9 Cu 2.356655 3.304046 2.429990 0.000000 10 Cu 3.708741 3.576703 2.461657 2.545282 0.000000 11 N 4.508756 3.852887 3.858770 4.444537 6.083818 12 C 5.370909 5.097756 5.094766 5.311919 7.228313 13 C 5.247440 3.934540 3.911636 5.169853 6.318943 14 C 6.718967 6.200714 6.173640 6.650040 8.439715 15 H 5.172907 5.401503 5.415914 5.130415 7.310401 16 C 6.617073 5.248521 5.201853 6.533111 7.645311 17 H 4.940166 3.229557 3.212912 4.863418 5.609025 18 C 7.261909 6.263080 6.217715 7.181511 8.623723 19 H 7.468359 7.168915 7.141884 7.404021 9.341886 20 H 7.303301 5.645451 5.586827 7.214987 8.024322 21 H 8.337576 7.273234 7.218086 8.254132 9.647162 11 12 13 14 15 11 N 0.000000 12 C 1.356804 0.000000 13 C 1.357312 2.336595 0.000000 14 C 2.421053 1.405629 2.764986 0.000000 15 H 2.085994 1.087018 3.304401 2.173126 0.000000 16 C 2.420909 2.763701 1.406112 2.424521 3.850210 17 H 2.085346 3.303433 1.086621 3.851042 4.166187 18 C 2.810415 2.420201 2.420985 1.407528 3.414968 19 H 3.391634 2.162060 3.849839 1.085590 2.503114 20 H 3.391276 3.848532 2.161716 3.420981 4.934552 21 H 3.898088 3.413480 3.414115 2.172424 4.327995 16 17 18 19 20 16 C 0.000000 17 H 2.174890 0.000000 18 C 1.407094 3.416118 0.000000 19 H 3.420840 4.935387 2.180084 0.000000 20 H 1.085583 2.504774 2.179821 4.340705 0.000000 21 H 2.172001 4.329292 1.087673 2.525960 2.525683 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2925360 0.1012149 0.0921981 Leave Link 202 at Tue Jul 29 21:41:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3733.2019653708 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 21:41:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6824 LenP2D= 26677. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 301 301 301 301. Leave Link 302 at Tue Jul 29 21:41:35 2008, MaxMem= 1009254400 cpu: 29.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 21:41:49 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2376.57605364454 Leave Link 401 at Tue Jul 29 21:42:15 2008, MaxMem= 1009254400 cpu: 56.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06562135957 DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06562135957 IErMin= 1 ErrMin= 3.28D-03 ErrMax= 3.28D-03 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 GapD= 0.064 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.02D-04 MaxDP=1.66D-02 OVMax= 2.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.51D-04 CP: 1.00D+00 E= -2210.06768597601 Delta-E= -0.002064616440 Rises=F Damp=T DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06768597601 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.994D+00 0.199D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=8.72D-03 DE=-2.06D-03 OVMax= 1.14D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-04 CP: 9.99D-01 2.10D+00 E= -2210.06966940894 Delta-E= -0.001983432928 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.06966940894 IErMin= 3 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 6.12D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: -0.783D+00 0.150D+01 0.279D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.778D+00 0.149D+01 0.284D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.05D-03 DE=-1.98D-03 OVMax= 4.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.39D-05 CP: 9.99D-01 2.14D+00 3.78D-01 E= -2210.07000774070 Delta-E= -0.000338331761 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07000774070 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.372D+00 0.711D+00 0.164D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.372D+00 0.709D+00 0.164D+00 0.499D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=6.81D-04 DE=-3.38D-04 OVMax= 2.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 9.99D-01 2.14D+00 4.41D-01 8.51D-01 E= -2210.07001491709 Delta-E= -0.000007176393 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07001491709 IErMin= 5 ErrMin= 6.82D-05 ErrMax= 6.82D-05 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 8.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.123D+00 0.478D-01 0.403D+00 0.492D+00 Coeff: -0.659D-01 0.123D+00 0.478D-01 0.403D+00 0.492D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=4.86D-04 DE=-7.18D-06 OVMax= 2.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 9.99D-01 2.15D+00 4.39D-01 9.87D-01 7.38D-01 E= -2210.07001854009 Delta-E= -0.000003622999 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07001854009 IErMin= 6 ErrMin= 5.82D-05 ErrMax= 5.82D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-01-0.737D-01-0.692D-03 0.209D+00 0.411D+00 0.417D+00 Coeff: 0.375D-01-0.737D-01-0.692D-03 0.209D+00 0.411D+00 0.417D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=2.04D-04 DE=-3.62D-06 OVMax= 1.28D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.35D-06 CP: 9.99D-01 2.15D+00 4.52D-01 1.03D+00 9.55D-01 CP: 8.04D-01 E= -2210.07002009007 Delta-E= -0.000001549979 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07002009007 IErMin= 7 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-01-0.825D-01-0.102D-01 0.771D-01 0.206D+00 0.288D+00 Coeff-Com: 0.478D+00 Coeff: 0.427D-01-0.825D-01-0.102D-01 0.771D-01 0.206D+00 0.288D+00 Coeff: 0.478D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=8.36D-05 DE=-1.55D-06 OVMax= 7.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 9.99D-01 2.15D+00 4.59D-01 1.07D+00 1.01D+00 CP: 8.66D-01 9.25D-01 E= -2210.07002032738 Delta-E= -0.000000237314 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07002032738 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.391D-01-0.794D-02-0.139D-01 0.650D-02 0.803D-01 Coeff-Com: 0.380D+00 0.574D+00 Coeff: 0.205D-01-0.391D-01-0.794D-02-0.139D-01 0.650D-02 0.803D-01 Coeff: 0.380D+00 0.574D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=7.97D-05 DE=-2.37D-07 OVMax= 6.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 9.99D-01 2.15D+00 4.63D-01 1.10D+00 1.04D+00 CP: 9.07D-01 1.20D+00 9.76D-01 E= -2210.07002042892 Delta-E= -0.000000101533 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07002042892 IErMin= 9 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-02-0.765D-02-0.308D-02-0.253D-01-0.437D-01-0.497D-02 Coeff-Com: 0.112D+00 0.402D+00 0.567D+00 Coeff: 0.414D-02-0.765D-02-0.308D-02-0.253D-01-0.437D-01-0.497D-02 Coeff: 0.112D+00 0.402D+00 0.567D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.55D-05 DE=-1.02D-07 OVMax= 2.99D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 9.99D-01 2.15D+00 4.64D-01 1.11D+00 1.06D+00 CP: 9.55D-01 1.26D+00 1.19D+00 8.01D-01 E= -2210.07002045029 Delta-E= -0.000000021377 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07002045029 IErMin=10 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.586D-02-0.510D-04-0.160D-01-0.396D-01-0.295D-01 Coeff-Com: -0.306D-01 0.167D+00 0.494D+00 0.452D+00 Coeff: -0.296D-02 0.586D-02-0.510D-04-0.160D-01-0.396D-01-0.295D-01 Coeff: -0.306D-01 0.167D+00 0.494D+00 0.452D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.48D-05 DE=-2.14D-08 OVMax= 1.29D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 9.99D-01 2.15D+00 4.65D-01 1.11D+00 1.07D+00 CP: 9.81D-01 1.30D+00 1.22D+00 8.99D-01 6.30D-01 E= -2210.07002045722 Delta-E= -0.000000006931 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07002045722 IErMin=11 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.440D-02 0.178D-03-0.835D-02-0.217D-01-0.179D-01 Coeff-Com: -0.247D-01 0.733D-01 0.272D+00 0.287D+00 0.438D+00 Coeff: -0.225D-02 0.440D-02 0.178D-03-0.835D-02-0.217D-01-0.179D-01 Coeff: -0.247D-01 0.733D-01 0.272D+00 0.287D+00 0.438D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=3.55D-06 DE=-6.93D-09 OVMax= 1.79D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 9.99D-01 2.15D+00 4.65D-01 1.11D+00 1.07D+00 CP: 9.81D-01 1.31D+00 1.23D+00 9.21D-01 6.97D-01 CP: 7.50D-01 E= -2210.07002045749 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07002045749 IErMin=12 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-03 0.141D-02 0.185D-03-0.257D-03-0.237D-02-0.384D-02 Coeff-Com: -0.119D-01-0.775D-02 0.402D-01 0.714D-01 0.342D+00 0.572D+00 Coeff: -0.732D-03 0.141D-02 0.185D-03-0.257D-03-0.237D-02-0.384D-02 Coeff: -0.119D-01-0.775D-02 0.402D-01 0.714D-01 0.342D+00 0.572D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.32D-06 DE=-2.61D-10 OVMax= 1.23D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 9.99D-01 2.15D+00 4.65D-01 1.11D+00 1.07D+00 CP: 9.82D-01 1.32D+00 1.24D+00 9.37D-01 6.99D-01 CP: 8.36D-01 7.28D-01 E= -2210.07002045762 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07002045762 IErMin=13 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.479D-03 0.102D-03 0.614D-03 0.608D-03-0.667D-03 Coeff-Com: -0.519D-02-0.126D-01-0.354D-02 0.168D-01 0.184D+00 0.413D+00 Coeff-Com: 0.406D+00 Coeff: -0.253D-03 0.479D-03 0.102D-03 0.614D-03 0.608D-03-0.667D-03 Coeff: -0.519D-02-0.126D-01-0.354D-02 0.168D-01 0.184D+00 0.413D+00 Coeff: 0.406D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=1.33D-06 DE=-1.39D-10 OVMax= 3.37D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 9.99D-01 2.15D+00 4.65D-01 1.11D+00 1.07D+00 CP: 9.82D-01 1.32D+00 1.25D+00 9.41D-01 7.06D-01 CP: 8.27D-01 8.50D-01 6.69D-01 E= -2210.07002045760 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.07002045762 IErMin=14 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.431D-04 0.280D-04 0.504D-03 0.103D-02 0.598D-03 Coeff-Com: -0.669D-03-0.638D-02-0.127D-01-0.697D-02 0.366D-01 0.118D+00 Coeff-Com: 0.272D+00 0.598D+00 Coeff: 0.197D-04-0.431D-04 0.280D-04 0.504D-03 0.103D-02 0.598D-03 Coeff: -0.669D-03-0.638D-02-0.127D-01-0.697D-02 0.366D-01 0.118D+00 Coeff: 0.272D+00 0.598D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.86D-07 DE= 2.82D-11 OVMax= 1.37D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 9.99D-01 2.15D+00 4.65D-01 1.11D+00 1.07D+00 CP: 9.82D-01 1.32D+00 1.25D+00 9.42D-01 7.14D-01 CP: 8.46D-01 8.58D-01 7.10D-01 8.61D-01 E= -2210.07002045754 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 9.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2210.07002045762 IErMin=14 ErrMin= 6.26D-08 ErrMax= 9.48D-08 EMaxC= 1.00D-01 BMatC= 6.64D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-04-0.110D-03 0.390D-05 0.255D-03 0.581D-03 0.544D-03 Coeff-Com: 0.308D-03-0.240D-02-0.789D-02-0.754D-02-0.414D-02 0.106D-01 Coeff-Com: 0.135D+00 0.405D+00 0.470D+00 Coeff: 0.560D-04-0.110D-03 0.390D-05 0.255D-03 0.581D-03 0.544D-03 Coeff: 0.308D-03-0.240D-02-0.789D-02-0.754D-02-0.414D-02 0.106D-01 Coeff: 0.135D+00 0.405D+00 0.470D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=1.47D-07 DE= 5.55D-11 OVMax= 4.40D-07 SCF Done: E(RB+HF-LYP) = -2210.07002046 A.U. after 15 cycles Convg = 0.6243D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521075508671D+03 PE=-1.284934442840D+04 EE= 5.384996933906D+03 Leave Link 502 at Tue Jul 29 21:53:24 2008, MaxMem= 1009254400 cpu: 2564.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6824 LenP2D= 26677. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 21:53:47 2008, MaxMem= 1009254400 cpu: 45.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 21:53:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 21:56:43 2008, MaxMem= 1009254400 cpu: 611.6 (Enter /share/apps//g03/l716.exe) Dipole =-1.25897586D-01 1.09032433D-02-3.45978446D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000794772 0.000126464 -0.002467387 2 29 -0.005738604 0.000107974 0.001815951 3 29 0.003305732 -0.000426329 -0.001458268 4 29 0.001459656 -0.000103600 0.000955548 5 29 0.002109153 0.000750866 0.002650175 6 29 0.000340253 -0.003998491 -0.000509292 7 29 -0.002253717 -0.002492686 -0.001659828 8 29 -0.002681665 0.003298869 -0.001547727 9 29 0.000881931 0.003860028 -0.000562891 10 29 0.001122862 -0.000810516 0.001946081 11 7 0.003615681 -0.000389473 0.004439205 12 6 0.003216125 0.000146773 -0.004493045 13 6 -0.005539899 -0.000006160 -0.002052108 14 6 0.000026874 -0.000027753 0.001673549 15 1 -0.000802360 -0.000022675 0.000648041 16 6 0.000890801 -0.000021245 0.001794109 17 1 0.000962725 -0.000002734 -0.000022756 18 6 -0.000461727 0.000015826 -0.002044778 19 1 -0.000079951 -0.000024736 0.000165774 20 1 0.000181137 -0.000002170 0.000053600 21 1 0.000239766 0.000021767 0.000676048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738604 RMS 0.002016025 Leave Link 716 at Tue Jul 29 21:56:54 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367562 RMS 0.000585372 Search for a local minimum. Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.27D+00 RLast= 4.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.01141 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02142 0.02178 0.02209 0.02344 Eigenvalues --- 0.02372 0.03041 0.03272 0.03817 0.05517 Eigenvalues --- 0.06350 0.06622 0.06809 0.06897 0.06982 Eigenvalues --- 0.07579 0.07949 0.07999 0.08160 0.08491 Eigenvalues --- 0.09150 0.09313 0.09586 0.09972 0.10434 Eigenvalues --- 0.10579 0.10896 0.11745 0.11989 0.12565 Eigenvalues --- 0.13183 0.13920 0.16000 0.16001 0.16003 Eigenvalues --- 0.16137 0.17961 0.22018 0.22764 0.23990 Eigenvalues --- 0.24683 0.33177 0.33639 0.33968 0.34036 Eigenvalues --- 0.36556 0.41025 0.44281 0.45637 0.46017 Eigenvalues --- 0.54807 0.824751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37599700D-03. Quartic linear search produced a step of 0.93953. Iteration 1 RMS(Cart)= 0.03341900 RMS(Int)= 0.00287664 Iteration 2 RMS(Cart)= 0.00317879 RMS(Int)= 0.00100454 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00100452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80000 0.00084 -0.00799 0.00795 0.00133 4.80133 R2 5.01132 0.00120 0.01294 0.03606 0.04995 5.06126 R3 5.19471 0.00149 0.03591 0.04612 0.08297 5.27768 R4 4.75694 0.00086 -0.01496 0.00745 -0.00629 4.75064 R5 3.95879 -0.00158 -0.01735 0.00734 -0.01001 3.94877 R6 5.93886 0.00269 0.13876 0.11664 0.25274 6.19161 R7 4.83407 -0.00038 -0.00348 -0.00599 -0.00998 4.82409 R8 4.73660 0.00102 -0.01027 0.03789 0.02937 4.76597 R9 4.69190 0.00114 -0.01341 0.03988 0.02799 4.71989 R10 4.62696 -0.00037 0.00184 -0.00261 -0.00009 4.62688 R11 4.92804 0.00031 0.02048 0.01456 0.03419 4.96224 R12 4.87526 0.00051 0.01134 0.00974 0.02049 4.89575 R13 4.63000 0.00009 0.01027 0.00875 0.01989 4.64989 R14 4.67460 -0.00009 0.01334 0.00677 0.01995 4.69456 R15 4.84065 0.00048 0.01243 0.01363 0.02609 4.86674 R16 4.83264 0.00062 0.01210 0.01689 0.02869 4.86133 R17 4.69400 -0.00039 0.01190 0.00288 0.01401 4.70801 R18 4.88830 0.00040 0.01935 0.01731 0.03744 4.92574 R19 4.60807 0.00129 -0.01090 0.03250 0.02131 4.62938 R20 4.59470 0.00057 0.01352 0.00999 0.02333 4.61803 R21 4.45343 0.00182 0.01419 0.05344 0.06538 4.51881 R22 4.54540 0.00160 0.01136 0.02914 0.03940 4.58480 R23 4.59202 0.00090 0.00962 0.01106 0.02059 4.61260 R24 4.65186 0.00113 -0.00685 0.02880 0.02234 4.67420 R25 4.80989 0.00057 0.00602 0.01452 0.02033 4.83021 R26 2.56399 0.00308 0.00406 0.00398 0.00804 2.57203 R27 2.56495 0.00337 0.00502 0.00453 0.00956 2.57451 R28 2.65625 -0.00114 -0.00182 -0.00170 -0.00351 2.65274 R29 2.05417 -0.00064 -0.00145 -0.00108 -0.00252 2.05164 R30 2.65717 -0.00138 -0.00219 -0.00218 -0.00437 2.65279 R31 2.05342 -0.00060 -0.00126 -0.00053 -0.00180 2.05162 R32 2.65984 0.00059 0.00053 0.00028 0.00080 2.66065 R33 2.05147 -0.00018 -0.00035 -0.00012 -0.00048 2.05099 R34 2.65902 0.00088 0.00091 0.00092 0.00183 2.66085 R35 2.05146 -0.00019 -0.00039 -0.00022 -0.00061 2.05084 R36 2.05540 -0.00072 -0.00130 -0.00120 -0.00251 2.05290 A1 1.44359 0.00008 0.00639 0.00264 0.00818 1.45177 A2 2.67161 -0.00022 -0.01328 -0.00932 -0.02996 2.64165 A3 1.38607 0.00007 -0.00268 -0.00078 -0.00430 1.38176 A4 1.88403 0.00009 -0.05582 0.00620 -0.05380 1.83023 A5 1.82936 0.00018 -0.06028 0.01045 -0.05359 1.77577 A6 2.59839 0.00006 -0.02081 0.00264 -0.02578 2.57262 A7 1.53776 -0.00056 0.00419 -0.01715 -0.01307 1.52469 A8 1.23898 -0.00039 -0.03046 -0.01588 -0.04746 1.19151 A9 1.91964 -0.00003 -0.01785 -0.00504 -0.02234 1.89729 A10 1.88891 -0.00003 -0.02271 -0.00635 -0.02842 1.86049 A11 1.60335 0.00028 -0.01643 0.00437 -0.01299 1.59036 A12 1.26556 -0.00002 -0.03715 -0.00521 -0.04330 1.22226 A13 1.64530 0.00020 -0.01043 0.00535 -0.00593 1.63937 A14 2.03103 0.00068 -0.00545 0.01778 0.01209 2.04312 A15 2.03645 0.00069 -0.00481 0.01730 0.01218 2.04863 A16 1.60904 0.00038 -0.01712 0.00461 -0.01306 1.59598 A17 1.24813 0.00001 -0.03855 -0.00564 -0.04456 1.20358 A18 1.57560 0.00031 -0.02080 0.00309 -0.01810 1.55750 A19 2.37120 0.00062 0.03884 0.02457 0.06314 2.43434 A20 2.15063 -0.00010 0.00555 -0.00456 -0.00007 2.15056 A21 1.88771 0.00002 0.03881 0.00626 0.04564 1.93335 A22 1.87762 0.00002 0.01234 -0.00184 0.01033 1.88795 A23 1.91926 -0.00005 0.01847 0.00046 0.01822 1.93748 A24 2.14717 -0.00019 -0.00342 -0.00829 -0.01149 2.13568 A25 2.06151 0.00018 -0.00999 0.00666 -0.00391 2.05760 A26 1.79630 0.00004 -0.00005 -0.00007 0.00003 1.79633 A27 1.63784 -0.00017 -0.02188 -0.00969 -0.03154 1.60630 A28 1.52288 -0.00002 -0.00916 -0.00540 -0.01436 1.50853 A29 2.20661 -0.00018 0.00774 -0.00037 0.00754 2.21415 A30 2.08468 -0.00027 -0.00704 -0.00866 -0.01561 2.06907 A31 1.95830 -0.00028 0.02123 0.00055 0.02138 1.97968 A32 1.69137 -0.00017 -0.01254 -0.00454 -0.01747 1.67391 A33 1.61694 0.00009 0.00815 0.00590 0.01393 1.63087 A34 2.13895 -0.00031 -0.00103 -0.00495 -0.00561 2.13334 A35 2.02634 -0.00032 -0.01355 -0.00976 -0.02322 2.00312 A36 1.90009 -0.00035 0.01194 -0.00364 0.00782 1.90791 A37 1.50456 -0.00004 -0.00754 -0.00055 -0.00826 1.49630 A38 1.65089 -0.00028 -0.01783 -0.00653 -0.02470 1.62619 A39 2.18450 -0.00030 0.00284 -0.00662 -0.00370 2.18080 A40 2.12608 0.00006 -0.00073 0.00830 0.00720 2.13328 A41 1.85513 0.00002 0.00993 0.00403 0.01416 1.86928 A42 1.63879 -0.00004 0.00855 0.00005 0.00867 1.64747 A43 1.71487 -0.00028 -0.00864 -0.00527 -0.01413 1.70074 A44 2.15424 -0.00001 0.00585 -0.00331 0.00109 2.15532 A45 2.35889 0.00056 0.03426 0.02013 0.05391 2.41280 A46 1.88107 -0.00002 0.03659 0.00403 0.04104 1.92211 A47 1.91012 0.00007 0.01566 -0.00098 0.01438 1.92450 A48 1.87730 0.00004 0.01280 -0.00045 0.01208 1.88938 A49 2.09478 -0.00028 -0.00193 -0.00615 -0.00808 2.08670 A50 2.11432 0.00075 0.00363 0.00880 0.01242 2.12674 A51 2.07409 -0.00047 -0.00170 -0.00264 -0.00434 2.06975 A52 2.13658 -0.00044 -0.00038 0.00026 -0.00012 2.13647 A53 2.03812 -0.00061 -0.00292 -0.00334 -0.00626 2.03185 A54 2.10848 0.00105 0.00330 0.00308 0.00638 2.11486 A55 2.13506 -0.00044 -0.00012 0.00061 0.00049 2.13555 A56 2.03689 -0.00055 -0.00361 -0.00382 -0.00743 2.02946 A57 2.11123 0.00099 0.00373 0.00321 0.00694 2.11817 A58 2.07177 0.00068 0.00189 0.00181 0.00370 2.07547 A59 2.09223 -0.00039 -0.00106 -0.00075 -0.00181 2.09042 A60 2.11918 -0.00029 -0.00083 -0.00106 -0.00189 2.11730 A61 2.07281 0.00066 0.00150 0.00142 0.00293 2.07574 A62 2.09097 -0.00036 -0.00095 -0.00080 -0.00175 2.08922 A63 2.11941 -0.00030 -0.00055 -0.00063 -0.00118 2.11823 A64 2.07605 0.00001 -0.00119 -0.00146 -0.00265 2.07339 A65 2.10359 0.00000 0.00087 0.00081 0.00167 2.10527 A66 2.10354 -0.00001 0.00033 0.00065 0.00098 2.10452 D1 -0.69103 -0.00021 -0.01051 -0.01370 -0.02414 -0.71516 D2 0.46375 -0.00038 -0.02116 -0.01800 -0.03881 0.42494 D3 -2.58483 -0.00068 0.12665 -0.03790 0.08865 -2.49618 D4 -1.43005 -0.00085 0.11600 -0.04221 0.07397 -1.35608 D5 0.71889 -0.00053 0.01132 -0.01518 -0.00362 0.71527 D6 -0.53328 -0.00002 0.00896 -0.00511 0.00433 -0.52895 D7 -1.87725 -0.00063 0.04886 -0.01882 0.03059 -1.84666 D8 -3.12943 -0.00011 0.04650 -0.00875 0.03854 -3.09089 D9 -0.70468 0.00056 -0.00862 0.01574 0.00712 -0.69757 D10 0.49580 -0.00005 -0.01299 0.00381 -0.00914 0.48666 D11 1.97661 0.00040 -0.03999 0.00929 -0.03192 1.94469 D12 -3.10609 -0.00021 -0.04436 -0.00264 -0.04818 3.12891 D13 0.74844 0.00018 0.01978 0.01651 0.03624 0.78467 D14 -0.47054 0.00040 0.01844 0.01568 0.03390 -0.43663 D15 2.62077 0.00049 -0.10751 0.02821 -0.07860 2.54218 D16 1.40180 0.00071 -0.10885 0.02738 -0.08093 1.32087 D17 -1.85503 0.00029 -0.11865 0.01626 -0.10062 -1.95565 D18 1.28410 0.00029 -0.11898 0.01582 -0.10139 1.18271 D19 -2.69563 0.00002 -0.01258 -0.00379 -0.01493 -2.71057 D20 0.44350 0.00002 -0.01290 -0.00423 -0.01571 0.42779 D21 2.62431 -0.00012 0.01049 -0.00480 0.00449 2.62880 D22 -0.51975 -0.00012 0.01016 -0.00525 0.00372 -0.51603 D23 1.85312 -0.00031 0.11106 -0.01455 0.09451 1.94763 D24 -1.29093 -0.00031 0.11073 -0.01499 0.09373 -1.19720 D25 -0.50595 -0.00015 0.00330 -0.00428 -0.00127 -0.50722 D26 0.49656 0.00019 -0.00493 0.00396 -0.00087 0.49569 D27 0.52335 0.00030 -0.00543 0.00528 -0.00017 0.52318 D28 -0.58246 -0.00041 -0.00220 -0.00954 -0.01151 -0.59397 D29 0.44550 -0.00062 -0.01557 -0.02455 -0.04043 0.40507 D30 -0.88270 -0.00073 -0.03927 -0.02595 -0.06443 -0.94713 D31 0.92902 0.00082 0.04507 0.02799 0.07247 1.00148 D32 -0.40378 0.00056 0.02208 0.02556 0.04804 -0.35574 D33 -0.99287 0.00031 0.01057 0.01236 0.02271 -0.97016 D34 0.16671 0.00028 0.02383 0.01144 0.03561 0.20231 D35 0.02745 0.00026 0.00689 0.01080 0.01768 0.04513 D36 1.18702 0.00023 0.02014 0.00988 0.03058 1.21760 D37 1.50628 0.00032 -0.00212 0.01417 0.01237 1.51864 D38 0.32424 0.00016 -0.00536 0.00608 0.00103 0.32527 D39 0.63782 0.00037 0.02358 0.01968 0.04324 0.68106 D40 -0.54422 0.00021 0.02034 0.01159 0.03190 -0.51232 D41 -1.55808 -0.00031 -0.00654 -0.01642 -0.02336 -1.58144 D42 -0.27331 -0.00016 0.01254 -0.00311 0.00926 -0.26406 D43 -0.68913 -0.00034 -0.03184 -0.02192 -0.05396 -0.74308 D44 0.59564 -0.00020 -0.01276 -0.00861 -0.02134 0.57430 D45 -0.02728 -0.00026 -0.00683 -0.01074 -0.01754 -0.04481 D46 -1.18113 -0.00034 -0.02091 -0.01171 -0.03340 -1.21453 D47 0.98953 -0.00024 -0.01105 -0.01167 -0.02279 0.96675 D48 -0.16432 -0.00032 -0.02513 -0.01265 -0.03865 -0.20297 D49 0.94298 -0.00016 -0.01506 -0.00936 -0.02413 0.91885 D50 -0.21508 -0.00023 -0.03035 -0.01268 -0.04346 -0.25854 D51 -0.02723 -0.00026 -0.00685 -0.01076 -0.01766 -0.04489 D52 -1.18529 -0.00033 -0.02214 -0.01408 -0.03699 -1.22227 D53 -1.62295 -0.00010 -0.00780 -0.00161 -0.00944 -1.63239 D54 -0.43613 -0.00033 0.00017 -0.00634 -0.00583 -0.44196 D55 -0.66211 0.00028 -0.02325 0.00591 -0.01747 -0.67958 D56 0.52471 0.00005 -0.01527 0.00118 -0.01386 0.51086 D57 1.63094 0.00013 0.00809 0.00442 0.01246 1.64339 D58 0.52744 0.00044 0.01268 0.01325 0.02587 0.55331 D59 0.63701 -0.00024 0.02069 -0.00395 0.01668 0.65369 D60 -0.46648 0.00006 0.02529 0.00487 0.03009 -0.43639 D61 0.02715 0.00026 0.00677 0.01064 0.01733 0.04448 D62 1.17219 0.00030 0.01738 0.01072 0.02828 1.20047 D63 -0.94692 0.00010 0.01361 0.00738 0.02049 -0.92643 D64 0.19812 0.00015 0.02422 0.00746 0.03145 0.22956 D65 -1.42760 0.00079 0.02196 0.03211 0.05462 -1.37298 D66 -0.38296 0.00052 0.00654 0.01865 0.02618 -0.35678 D67 -0.21153 0.00045 0.03741 0.02230 0.06015 -0.15138 D68 0.83311 0.00017 0.02198 0.00884 0.03171 0.86482 D69 1.80191 0.00055 0.03123 0.02335 0.05470 1.85661 D70 0.65211 0.00061 0.03095 0.02185 0.05276 0.70487 D71 0.26890 -0.00021 -0.02630 -0.00604 -0.03299 0.23592 D72 -0.88090 -0.00014 -0.02658 -0.00753 -0.03492 -0.91582 D73 0.00647 -0.00014 -0.00286 -0.00807 -0.01105 -0.00457 D74 1.06438 -0.00016 -0.00310 -0.00675 -0.00968 1.05470 D75 -1.05541 0.00000 0.00159 -0.00062 0.00063 -1.05479 D76 0.00249 -0.00002 0.00134 0.00071 0.00200 0.00449 D77 -1.00967 -0.00020 0.00421 -0.00568 -0.00157 -1.01124 D78 0.02842 -0.00010 0.00191 -0.00167 -0.00007 0.02835 D79 -0.00247 0.00002 -0.00133 -0.00071 -0.00200 -0.00447 D80 1.03562 0.00012 -0.00363 0.00330 -0.00049 1.03513 D81 1.11971 -0.00012 0.00455 -0.00138 0.00284 1.12255 D82 0.03411 -0.00003 0.00224 -0.00045 0.00144 0.03555 D83 -0.00242 0.00002 -0.00131 -0.00071 -0.00198 -0.00440 D84 -1.08802 0.00011 -0.00361 0.00023 -0.00338 -1.09140 D85 -0.08231 0.00013 -0.00874 0.00338 -0.00577 -0.08808 D86 1.02776 -0.00011 -0.00507 -0.00110 -0.00632 1.02143 D87 -1.10757 0.00021 -0.00232 0.00519 0.00256 -1.10501 D88 0.00250 -0.00002 0.00135 0.00071 0.00200 0.00450 D89 -1.80128 -0.00043 -0.02968 -0.01973 -0.04991 -1.85119 D90 -0.23674 0.00027 0.03039 0.00816 0.03875 -0.19799 D91 -0.74683 -0.00061 -0.04026 -0.02234 -0.06239 -0.80922 D92 0.81771 0.00009 0.01980 0.00555 0.02627 0.84398 D93 1.40261 -0.00067 -0.02358 -0.02862 -0.05323 1.34938 D94 0.22171 -0.00040 -0.03210 -0.01688 -0.04927 0.17244 D95 0.30427 -0.00033 -0.01646 -0.01753 -0.03507 0.26920 D96 -0.87663 -0.00006 -0.02498 -0.00579 -0.03111 -0.90773 D97 3.13941 0.00001 0.00011 0.00018 0.00030 3.13971 D98 -0.00237 0.00001 -0.00028 0.00006 -0.00022 -0.00259 D99 0.00022 0.00001 0.00043 0.00060 0.00103 0.00125 D100 -3.14156 0.00000 0.00004 0.00047 0.00051 -3.14105 D101 -3.13898 -0.00001 0.00022 -0.00022 0.00000 -3.13898 D102 0.00182 -0.00001 -0.00029 -0.00008 -0.00037 0.00145 D103 0.00018 -0.00001 -0.00011 -0.00066 -0.00077 -0.00059 D104 3.14097 -0.00001 -0.00062 -0.00053 -0.00114 3.13983 D105 -0.00057 0.00000 -0.00045 -0.00010 -0.00055 -0.00112 D106 3.14119 0.00000 -0.00019 -0.00019 -0.00039 3.14080 D107 3.14122 0.00000 -0.00004 0.00004 0.00000 3.14122 D108 -0.00021 0.00000 0.00021 -0.00006 0.00016 -0.00005 D109 -0.00021 0.00000 -0.00018 0.00022 0.00004 -0.00017 D110 3.14122 0.00000 -0.00036 0.00012 -0.00024 3.14098 D111 -3.14098 0.00000 0.00035 0.00008 0.00044 -3.14054 D112 0.00046 0.00000 0.00018 -0.00002 0.00016 0.00062 D113 0.00052 -0.00001 0.00015 -0.00035 -0.00020 0.00031 D114 -3.14050 -0.00001 0.00001 -0.00033 -0.00032 -3.14082 D115 -3.14124 -0.00001 -0.00011 -0.00025 -0.00037 3.14158 D116 0.00093 -0.00002 -0.00025 -0.00023 -0.00048 0.00044 D117 -0.00014 0.00000 0.00015 0.00029 0.00045 0.00030 D118 3.14087 0.00001 0.00029 0.00027 0.00056 3.14143 D119 -3.14158 0.00001 0.00033 0.00040 0.00073 -3.14085 D120 -0.00056 0.00001 0.00047 0.00037 0.00085 0.00029 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.270048 0.001800 NO RMS Displacement 0.036386 0.001200 NO Predicted change in Energy=-1.094899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 21:57:06 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.354042 -0.075398 0.051897 2 29 0 -1.352950 0.060684 5.670232 3 29 0 1.730086 0.005069 4.562545 4 29 0 -2.105087 0.010563 3.231267 5 29 0 -0.190778 -1.391485 3.966924 6 29 0 1.775359 -1.258013 2.260821 7 29 0 -0.562954 -1.189906 1.554003 8 29 0 -0.632386 1.234937 1.513753 9 29 0 1.698802 1.131813 2.229886 10 29 0 -0.179893 1.425145 3.938042 11 7 0 0.561002 -0.027958 -1.880786 12 6 0 1.401518 -0.003826 -2.951034 13 6 0 -0.782489 -0.024068 -2.106770 14 6 0 0.934033 0.026298 -4.274333 15 1 0 2.464563 -0.008344 -2.730536 16 6 0 -1.326680 0.004566 -3.400481 17 1 0 -1.418005 -0.045581 -1.226805 18 6 0 -0.454758 0.030436 -4.505797 19 1 0 1.642866 0.045562 -5.096004 20 1 0 -2.404090 0.005964 -3.530762 21 1 0 -0.846890 0.052741 -5.518656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.237949 0.000000 3 Cu 4.527011 3.276457 0.000000 4 Cu 4.699081 2.552796 4.059666 0.000000 5 Cu 4.409760 2.522042 2.448438 2.484252 0.000000 6 Cu 2.540754 4.811378 2.625902 4.196298 2.606588 7 Cu 2.678306 4.373946 3.967030 2.575367 2.449763 8 Cu 2.792830 4.378858 4.048331 2.572508 3.620933 9 Cu 2.513932 4.721916 2.590720 4.090176 3.599285 10 Cu 4.439224 2.497658 2.460618 2.491374 2.816799 11 N 2.089600 7.790311 6.548616 5.765640 6.051454 12 C 3.004159 9.050827 7.520765 7.107554 7.233197 13 C 3.037638 7.798356 7.126966 5.499555 6.253776 14 C 4.347761 10.204207 8.872687 8.097564 8.437632 15 H 2.996613 9.227733 7.329984 7.511668 7.336203 16 C 4.371679 9.070924 8.529572 6.677277 7.584054 17 H 3.052902 6.898162 6.590115 4.511058 5.503850 18 C 4.904644 10.215636 9.327862 7.911140 8.595262 19 H 5.157415 11.175283 9.659027 9.131912 9.357564 20 H 5.192844 9.261003 9.088071 6.768639 7.941468 21 H 5.990958 11.200328 10.405464 8.840022 9.617302 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.443755 0.000000 8 Cu 3.545441 2.426171 0.000000 9 Cu 2.391253 3.311003 2.440885 0.000000 10 Cu 3.719599 3.559335 2.473480 2.556039 0.000000 11 N 4.487829 3.796205 3.813395 4.420100 6.043112 12 C 5.373655 5.055817 5.060200 5.312248 7.211254 13 C 5.209708 3.848198 3.836120 5.128299 6.245246 14 C 6.713086 6.139187 6.116897 6.641679 8.404803 15 H 5.191370 5.377659 5.399151 5.147051 7.315598 16 C 6.577772 5.153343 5.113272 6.490397 7.562214 17 H 4.881711 3.126257 3.125314 4.800984 5.511044 18 C 7.240210 6.182403 6.141446 7.156834 8.562662 19 H 7.472599 7.114394 7.090859 7.406195 9.318781 20 H 7.253129 5.538477 5.486023 7.161447 7.921121 21 H 8.313515 7.186605 7.134310 8.227079 9.579014 11 12 13 14 15 11 N 0.000000 12 C 1.361058 0.000000 13 C 1.362370 2.341597 0.000000 14 C 2.423048 1.403771 2.765378 0.000000 15 H 2.084707 1.085682 3.306460 2.174174 0.000000 16 C 2.423607 2.764983 1.403798 2.423822 3.850002 17 H 2.084339 3.305210 1.085671 3.850282 4.163763 18 C 2.815290 2.421615 2.421922 1.407953 3.416941 19 H 3.393148 2.159070 3.850027 1.085338 2.504701 20 H 3.393427 3.849524 2.158297 3.419997 4.933999 21 H 3.901636 3.413388 3.413358 2.172722 4.329326 16 17 18 19 20 16 C 0.000000 17 H 2.176171 0.000000 18 C 1.408063 3.418392 0.000000 19 H 3.419748 4.934362 2.179128 0.000000 20 H 1.085260 2.506639 2.179722 4.339286 0.000000 21 H 2.172368 4.330799 1.086346 2.525385 2.525625 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2851168 0.1022856 0.0921014 Leave Link 202 at Tue Jul 29 21:57:18 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3722.7068451871 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 21:57:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6830 LenP2D= 26657. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 301 301 301 301. Leave Link 302 at Tue Jul 29 21:57:46 2008, MaxMem= 1009254400 cpu: 23.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 21:57:57 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2369.73039496773 Leave Link 401 at Tue Jul 29 21:58:22 2008, MaxMem= 1009254400 cpu: 53.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06844603454 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06844603454 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.03D-03 MaxDP=2.16D-02 OVMax= 2.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.13D-04 CP: 9.99D-01 E= -2210.06982544760 Delta-E= -0.001379413055 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.06982544760 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.764D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D+00 0.175D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.69D-04 MaxDP=1.01D-02 DE=-1.38D-03 OVMax= 9.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.42D-04 CP: 9.98D-01 2.00D+00 E= -2210.07087250827 Delta-E= -0.001047060678 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07087250827 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 7.90D-04 BMatP= 4.20D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.708D+00 0.137D+01 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.150D+00 0.291D+00 0.859D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.04D-04 MaxDP=1.38D-02 DE=-1.05D-03 OVMax= 1.45D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 9.96D-01 2.21D+00 -8.04D-01 E= -2210.06883908225 Delta-E= 0.002033426026 Rises=F Damp=F DIIS: error= 2.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07087250827 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 4.20D-04 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.404D+00 0.770D+00 0.489D+00 0.145D+00 Coeff-En: 0.000D+00 0.000D+00 0.754D+00 0.246D+00 Coeff: -0.642D-01 0.122D+00 0.712D+00 0.230D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=6.58D-03 DE= 2.03D-03 OVMax= 9.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 9.97D-01 2.14D+00 1.30D-01 3.28D-01 E= -2210.07128636698 Delta-E= -0.002447284728 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07128636698 IErMin= 5 ErrMin= 7.22D-04 ErrMax= 7.22D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 4.20D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: -0.878D-01 0.159D+00 0.486D+00 0.145D+00 0.298D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.000D+00 0.742D+00 Coeff: -0.872D-01 0.158D+00 0.485D+00 0.144D+00 0.301D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.52D-05 MaxDP=3.31D-03 DE=-2.45D-03 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 9.97D-01 2.10D+00 4.31D-01 2.75D-01 4.93D-01 E= -2210.07142480638 Delta-E= -0.000138439407 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07142480638 IErMin= 6 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 8.75D-07 BMatP= 2.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-01-0.121D+00 0.212D+00 0.651D-01 0.225D+00 0.558D+00 Coeff: 0.607D-01-0.121D+00 0.212D+00 0.651D-01 0.225D+00 0.558D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.17D-04 DE=-1.38D-04 OVMax= 1.60D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 9.97D-01 2.10D+00 4.30D-01 3.03D-01 5.74D-01 CP: 8.79D-01 E= -2210.07142616661 Delta-E= -0.000001360224 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07142616661 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 8.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-01-0.124D+00 0.833D-01 0.260D-01 0.128D+00 0.410D+00 Coeff-Com: 0.413D+00 Coeff: 0.633D-01-0.124D+00 0.833D-01 0.260D-01 0.128D+00 0.410D+00 Coeff: 0.413D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=8.70D-05 DE=-1.36D-06 OVMax= 6.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 9.97D-01 2.10D+00 4.34D-01 3.12D-01 6.14D-01 CP: 9.01D-01 9.68D-01 E= -2210.07142647318 Delta-E= -0.000000306569 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07142647318 IErMin= 8 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.530D-01-0.272D-02-0.214D-03 0.242D-01 0.118D+00 Coeff-Com: 0.288D+00 0.598D+00 Coeff: 0.275D-01-0.530D-01-0.272D-02-0.214D-03 0.242D-01 0.118D+00 Coeff: 0.288D+00 0.598D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=7.51D-05 DE=-3.07D-07 OVMax= 5.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 9.97D-01 2.10D+00 4.36D-01 3.18D-01 6.35D-01 CP: 9.25D-01 1.10D+00 8.35D-01 E= -2210.07142654944 Delta-E= -0.000000076266 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07142654944 IErMin= 9 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-02-0.105D-01-0.193D-01-0.480D-02-0.133D-01-0.346D-02 Coeff-Com: 0.885D-01 0.412D+00 0.545D+00 Coeff: 0.570D-02-0.105D-01-0.193D-01-0.480D-02-0.133D-01-0.346D-02 Coeff: 0.885D-01 0.412D+00 0.545D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.98D-05 DE=-7.63D-08 OVMax= 2.43D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 9.97D-01 2.10D+00 4.36D-01 3.21D-01 6.41D-01 CP: 9.64D-01 1.14D+00 9.67D-01 1.02D+00 E= -2210.07142657046 Delta-E= -0.000000021021 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07142657046 IErMin=10 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.749D-02-0.124D-01-0.302D-02-0.165D-01-0.352D-01 Coeff-Com: -0.271D-01 0.128D+00 0.396D+00 0.566D+00 Coeff: -0.372D-02 0.749D-02-0.124D-01-0.302D-02-0.165D-01-0.352D-01 Coeff: -0.271D-01 0.128D+00 0.396D+00 0.566D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=1.45D-05 DE=-2.10D-08 OVMax= 1.22D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 9.97D-01 2.10D+00 4.37D-01 3.22D-01 6.44D-01 CP: 9.79D-01 1.19D+00 1.03D+00 1.08D+00 7.21D-01 E= -2210.07142657449 Delta-E= -0.000000004027 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07142657449 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.712D-02-0.686D-02-0.169D-02-0.106D-01-0.271D-01 Coeff-Com: -0.314D-01 0.440D-01 0.227D+00 0.425D+00 0.378D+00 Coeff: -0.360D-02 0.712D-02-0.686D-02-0.169D-02-0.106D-01-0.271D-01 Coeff: -0.314D-01 0.440D-01 0.227D+00 0.425D+00 0.378D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=6.28D-06 DE=-4.03D-09 OVMax= 2.55D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.97D-01 2.10D+00 4.37D-01 3.22D-01 6.45D-01 CP: 9.78D-01 1.20D+00 1.05D+00 1.09D+00 7.93D-01 CP: 6.50D-01 E= -2210.07142657528 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07142657528 IErMin=12 ErrMin= 5.05D-07 ErrMax= 5.05D-07 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.286D-02-0.154D-02-0.368D-03-0.314D-02-0.999D-02 Coeff-Com: -0.156D-01-0.473D-02 0.629D-01 0.166D+00 0.247D+00 0.559D+00 Coeff: -0.146D-02 0.286D-02-0.154D-02-0.368D-03-0.314D-02-0.999D-02 Coeff: -0.156D-01-0.473D-02 0.629D-01 0.166D+00 0.247D+00 0.559D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=1.85D-06 DE=-7.87D-10 OVMax= 1.06D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 9.97D-01 2.10D+00 4.37D-01 3.22D-01 6.45D-01 CP: 9.78D-01 1.21D+00 1.05D+00 1.11D+00 7.80D-01 CP: 7.30D-01 8.62D-01 E= -2210.07142657530 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07142657530 IErMin=13 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 7.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.598D-03 0.251D-03 0.763D-04-0.141D-03-0.123D-02 Coeff-Com: -0.400D-02-0.114D-01-0.140D-02 0.293D-01 0.850D-01 0.402D+00 Coeff-Com: 0.501D+00 Coeff: -0.313D-03 0.598D-03 0.251D-03 0.763D-04-0.141D-03-0.123D-02 Coeff: -0.400D-02-0.114D-01-0.140D-02 0.293D-01 0.850D-01 0.402D+00 Coeff: 0.501D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=1.03D-06 DE=-2.18D-11 OVMax= 3.67D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 9.97D-01 2.10D+00 4.37D-01 3.22D-01 6.45D-01 CP: 9.78D-01 1.21D+00 1.05D+00 1.12D+00 8.03D-01 CP: 7.04D-01 9.23D-01 7.48D-01 E= -2210.07142657533 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07142657533 IErMin=14 ErrMin= 5.79D-08 ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.387D-04 0.412D-03 0.118D-03 0.310D-03 0.434D-03 Coeff-Com: -0.121D-02-0.715D-02-0.812D-02 0.297D-03 0.301D-01 0.204D+00 Coeff-Com: 0.355D+00 0.425D+00 Coeff: -0.250D-04 0.387D-04 0.412D-03 0.118D-03 0.310D-03 0.434D-03 Coeff: -0.121D-02-0.715D-02-0.812D-02 0.297D-03 0.301D-01 0.204D+00 Coeff: 0.355D+00 0.425D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.39D-07 DE=-2.91D-11 OVMax= 7.08D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.97D-01 2.10D+00 4.37D-01 3.22D-01 6.45D-01 CP: 9.78D-01 1.21D+00 1.05D+00 1.12D+00 8.09D-01 CP: 7.14D-01 9.43D-01 8.34D-01 7.40D-01 E= -2210.07142657534 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.07142657534 IErMin=15 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 8.50D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-04-0.153D-03 0.179D-03 0.476D-04 0.242D-03 0.757D-03 Coeff-Com: 0.288D-03-0.144D-02-0.568D-02-0.975D-02-0.186D-02 0.956D-02 Coeff-Com: 0.986D-01 0.324D+00 0.585D+00 Coeff: 0.771D-04-0.153D-03 0.179D-03 0.476D-04 0.242D-03 0.757D-03 Coeff: 0.288D-03-0.144D-02-0.568D-02-0.975D-02-0.186D-02 0.956D-02 Coeff: 0.986D-01 0.324D+00 0.585D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=2.09D-07 DE=-1.64D-11 OVMax= 7.21D-07 SCF Done: E(RB+HF-LYP) = -2210.07142658 A.U. after 15 cycles Convg = 0.8610D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521125600956D+03 PE=-1.282855919121D+04 EE= 5.374655318489D+03 Leave Link 502 at Tue Jul 29 22:09:12 2008, MaxMem= 1009254400 cpu: 2514.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6830 LenP2D= 26657. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 22:09:34 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:09:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 22:12:29 2008, MaxMem= 1009254400 cpu: 596.9 (Enter /share/apps//g03/l716.exe) Dipole =-1.43484455D-01 9.64685674D-03-3.39655167D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002571417 -0.000047201 -0.000584032 2 29 -0.005152171 0.000190427 -0.000120145 3 29 0.003054894 -0.000162329 -0.002081797 4 29 0.002884496 -0.000279449 0.000703956 5 29 0.001716994 0.001533150 0.001850424 6 29 -0.000659893 -0.000715382 -0.000413976 7 29 -0.001540846 -0.000799826 -0.000351950 8 29 -0.002109868 0.001735876 -0.000318717 9 29 0.000201048 0.000750776 -0.000252174 10 29 0.001175526 -0.001902997 0.001558343 11 7 0.002505476 -0.000366522 -0.000016029 12 6 0.000029584 0.000136879 -0.000199465 13 6 0.000081490 -0.000087236 0.000122806 14 6 -0.000231486 -0.000011681 -0.000170041 15 1 0.000187736 -0.000015132 0.000138824 16 6 0.000388938 0.000000403 -0.000060224 17 1 -0.000001436 0.000030621 0.000092426 18 6 0.000062894 -0.000010034 0.000309844 19 1 0.000075337 -0.000018225 -0.000059978 20 1 -0.000100468 0.000017688 -0.000043167 21 1 0.000003173 0.000020194 -0.000104929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152171 RMS 0.001206585 Leave Link 716 at Tue Jul 29 22:12:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325496 RMS 0.000359604 Search for a local minimum. Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.28D+00 RLast= 5.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00972 0.01260 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02177 0.02208 Eigenvalues --- 0.02347 0.03047 0.03552 0.03823 0.05516 Eigenvalues --- 0.06341 0.06818 0.06898 0.06933 0.07175 Eigenvalues --- 0.07552 0.07896 0.07962 0.08214 0.08481 Eigenvalues --- 0.08980 0.09224 0.09375 0.09628 0.10297 Eigenvalues --- 0.10527 0.10804 0.11678 0.11940 0.12496 Eigenvalues --- 0.13235 0.13955 0.16000 0.16001 0.16004 Eigenvalues --- 0.16137 0.17948 0.22027 0.22784 0.24033 Eigenvalues --- 0.24693 0.33179 0.33639 0.33968 0.34038 Eigenvalues --- 0.36559 0.41027 0.44298 0.45652 0.46016 Eigenvalues --- 0.54829 0.844531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25971501D-03. Quartic linear search produced a step of 0.98227. Iteration 1 RMS(Cart)= 0.02058032 RMS(Int)= 0.00936249 Iteration 2 RMS(Cart)= 0.00622374 RMS(Int)= 0.00140775 Iteration 3 RMS(Cart)= 0.00003043 RMS(Int)= 0.00140702 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80133 0.00024 0.00131 -0.00686 -0.00387 4.79746 R2 5.06126 0.00072 0.04906 0.00446 0.05458 5.11584 R3 5.27768 0.00104 0.08150 0.01057 0.09344 5.37112 R4 4.75064 0.00042 -0.00618 -0.00444 -0.00910 4.74154 R5 3.94877 -0.00115 -0.00984 0.01583 0.00599 3.95476 R6 6.19161 0.00233 0.24826 0.13663 0.37906 6.57067 R7 4.82409 -0.00092 -0.00981 -0.04318 -0.05111 4.77298 R8 4.76597 0.00041 0.02885 0.04761 0.08053 4.84650 R9 4.71989 0.00044 0.02750 0.04834 0.07978 4.79967 R10 4.62688 -0.00046 -0.00008 -0.00487 -0.00358 4.62330 R11 4.96224 -0.00036 0.03359 -0.00878 0.02271 4.98494 R12 4.89575 -0.00022 0.02013 -0.00929 0.00951 4.90527 R13 4.64989 -0.00031 0.01954 -0.00520 0.01568 4.66557 R14 4.69456 -0.00069 0.01960 -0.01311 0.00441 4.69896 R15 4.86674 -0.00029 0.02563 -0.01290 0.01333 4.88006 R16 4.86133 -0.00009 0.02818 -0.00513 0.02332 4.88465 R17 4.70801 -0.00078 0.01376 -0.00945 0.00131 4.70932 R18 4.92574 -0.00007 0.03677 0.00105 0.03855 4.96429 R19 4.62938 0.00061 0.02094 0.02053 0.03972 4.66910 R20 4.61803 0.00003 0.02291 -0.00155 0.02297 4.64100 R21 4.51881 -0.00020 0.06422 0.01716 0.07833 4.59714 R22 4.58480 0.00041 0.03870 0.00755 0.04475 4.62955 R23 4.61260 0.00048 0.02022 0.00427 0.02620 4.63881 R24 4.67420 0.00059 0.02195 0.01750 0.03916 4.71336 R25 4.83021 0.00012 0.01997 0.00431 0.02389 4.85411 R26 2.57203 0.00023 0.00790 -0.00388 0.00402 2.57604 R27 2.57451 -0.00029 0.00939 -0.00611 0.00327 2.57778 R28 2.65274 0.00005 -0.00345 0.00209 -0.00136 2.65138 R29 2.05164 0.00021 -0.00248 0.00242 -0.00006 2.05158 R30 2.65279 0.00000 -0.00429 0.00258 -0.00172 2.65108 R31 2.05162 0.00008 -0.00176 0.00192 0.00015 2.05177 R32 2.66065 -0.00019 0.00079 -0.00096 -0.00017 2.66047 R33 2.05099 0.00009 -0.00047 0.00067 0.00020 2.05119 R34 2.66085 -0.00008 0.00180 -0.00136 0.00044 2.66130 R35 2.05084 0.00011 -0.00060 0.00070 0.00010 2.05095 R36 2.05290 0.00010 -0.00246 0.00201 -0.00045 2.05245 A1 1.45177 -0.00015 0.00803 0.00199 0.00912 1.46089 A2 2.64165 0.00009 -0.02943 0.00034 -0.03274 2.60891 A3 1.38176 -0.00014 -0.00423 0.00223 -0.00268 1.37908 A4 1.83023 0.00041 -0.05285 0.01979 -0.03639 1.79384 A5 1.77577 0.00047 -0.05264 0.02551 -0.03043 1.74533 A6 2.57262 0.00029 -0.02532 0.01402 -0.01659 2.55603 A7 1.52469 -0.00045 -0.01284 -0.02387 -0.03630 1.48839 A8 1.19151 -0.00046 -0.04662 -0.01702 -0.06564 1.12587 A9 1.89729 -0.00017 -0.02195 -0.00892 -0.03031 1.86699 A10 1.86049 -0.00013 -0.02792 -0.00764 -0.03477 1.82572 A11 1.59036 0.00004 -0.01276 0.00505 -0.00968 1.58068 A12 1.22226 -0.00023 -0.04254 -0.00190 -0.04745 1.17481 A13 1.63937 -0.00004 -0.00582 0.00379 -0.00394 1.63543 A14 2.04312 0.00063 0.01188 0.02966 0.04064 2.08376 A15 2.04863 0.00062 0.01196 0.02670 0.03749 2.08612 A16 1.59598 0.00027 -0.01283 0.00844 -0.00593 1.59005 A17 1.20358 -0.00012 -0.04377 -0.00006 -0.04560 1.15798 A18 1.55750 0.00019 -0.01778 0.00696 -0.01202 1.54548 A19 2.43434 0.00050 0.06202 0.02155 0.08185 2.51619 A20 2.15056 -0.00014 -0.00007 -0.01469 -0.01639 2.13417 A21 1.93335 0.00018 0.04483 0.00103 0.04789 1.98124 A22 1.88795 0.00004 0.01014 -0.00423 0.00632 1.89427 A23 1.93748 -0.00009 0.01790 -0.00481 0.01338 1.95085 A24 2.13568 0.00016 -0.01128 -0.00386 -0.01520 2.12048 A25 2.05760 0.00025 -0.00384 0.00501 -0.00086 2.05674 A26 1.79633 0.00017 0.00003 0.00316 0.00361 1.79994 A27 1.60630 -0.00005 -0.03098 -0.00183 -0.03316 1.57314 A28 1.50853 0.00009 -0.01410 -0.00056 -0.01427 1.49426 A29 2.21415 0.00001 0.00741 -0.00107 0.00663 2.22078 A30 2.06907 -0.00015 -0.01533 -0.00552 -0.02127 2.04780 A31 1.97968 -0.00025 0.02100 -0.00412 0.01614 1.99582 A32 1.67391 -0.00013 -0.01716 -0.00185 -0.01996 1.65395 A33 1.63087 0.00000 0.01368 0.00199 0.01541 1.64628 A34 2.13334 -0.00017 -0.00551 -0.00605 -0.01101 2.12233 A35 2.00312 -0.00024 -0.02281 -0.00637 -0.02956 1.97356 A36 1.90791 -0.00031 0.00768 -0.00520 0.00189 1.90979 A37 1.49630 -0.00012 -0.00811 0.00019 -0.00805 1.48825 A38 1.62619 -0.00026 -0.02427 -0.00323 -0.02833 1.59786 A39 2.18080 0.00004 -0.00363 -0.00475 -0.00888 2.17193 A40 2.13328 0.00011 0.00707 0.00284 0.00818 2.14146 A41 1.86928 0.00012 0.01391 0.00264 0.01694 1.88622 A42 1.64747 0.00003 0.00852 -0.00162 0.00689 1.65436 A43 1.70074 -0.00018 -0.01388 -0.00447 -0.01936 1.68138 A44 2.15532 -0.00010 0.00107 -0.01441 -0.01578 2.13954 A45 2.41280 0.00050 0.05296 0.02074 0.07163 2.48443 A46 1.92211 0.00016 0.04032 -0.00003 0.04213 1.96424 A47 1.92450 0.00012 0.01412 -0.00258 0.01168 1.93618 A48 1.88938 0.00000 0.01187 -0.00392 0.00895 1.89833 A49 2.08670 -0.00024 -0.00794 -0.01096 -0.01890 2.06779 A50 2.12674 0.00012 0.01220 0.00994 0.02214 2.14887 A51 2.06975 0.00012 -0.00427 0.00103 -0.00324 2.06651 A52 2.13647 -0.00001 -0.00011 0.00113 0.00101 2.13748 A53 2.03185 -0.00009 -0.00615 0.00360 -0.00256 2.02930 A54 2.11486 0.00011 0.00627 -0.00472 0.00154 2.11641 A55 2.13555 -0.00020 0.00048 0.00051 0.00099 2.13654 A56 2.02946 0.00004 -0.00730 0.00391 -0.00338 2.02608 A57 2.11817 0.00015 0.00682 -0.00442 0.00240 2.12057 A58 2.07547 -0.00014 0.00363 -0.00253 0.00110 2.07657 A59 2.09042 0.00005 -0.00178 0.00129 -0.00048 2.08993 A60 2.11730 0.00009 -0.00186 0.00124 -0.00062 2.11668 A61 2.07574 0.00015 0.00287 -0.00157 0.00131 2.07704 A62 2.08922 -0.00004 -0.00172 0.00072 -0.00099 2.08823 A63 2.11823 -0.00010 -0.00116 0.00085 -0.00031 2.11792 A64 2.07339 0.00008 -0.00261 0.00144 -0.00117 2.07222 A65 2.10527 -0.00008 0.00165 -0.00105 0.00060 2.10587 A66 2.10452 0.00000 0.00096 -0.00039 0.00057 2.10509 D1 -0.71516 -0.00026 -0.02371 -0.00879 -0.03242 -0.74758 D2 0.42494 -0.00017 -0.03813 -0.00797 -0.04612 0.37882 D3 -2.49618 -0.00100 0.08708 -0.06621 0.02032 -2.47586 D4 -1.35608 -0.00091 0.07266 -0.06539 0.00662 -1.34946 D5 0.71527 -0.00029 -0.00356 -0.01143 -0.01507 0.70021 D6 -0.52895 0.00005 0.00426 -0.00285 0.00249 -0.52646 D7 -1.84666 -0.00059 0.03004 -0.02749 0.00322 -1.84344 D8 -3.09089 -0.00025 0.03786 -0.01891 0.02078 -3.07010 D9 -0.69757 0.00030 0.00699 0.01019 0.01714 -0.68042 D10 0.48666 -0.00015 -0.00898 0.00126 -0.00806 0.47860 D11 1.94469 0.00043 -0.03136 0.01432 -0.01789 1.92680 D12 3.12891 -0.00003 -0.04732 0.00539 -0.04309 3.08582 D13 0.78467 0.00024 0.03560 0.00818 0.04361 0.82828 D14 -0.43663 0.00025 0.03330 0.00951 0.04330 -0.39333 D15 2.54218 0.00081 -0.07720 0.04984 -0.02782 2.51436 D16 1.32087 0.00081 -0.07950 0.05117 -0.02813 1.29274 D17 -1.95565 0.00052 -0.09883 0.04493 -0.05184 -2.00749 D18 1.18271 0.00053 -0.09959 0.04469 -0.05284 1.12987 D19 -2.71057 -0.00006 -0.01467 -0.00129 -0.01580 -2.72636 D20 0.42779 -0.00004 -0.01543 -0.00153 -0.01680 0.41099 D21 2.62880 -0.00008 0.00441 -0.00723 -0.00378 2.62502 D22 -0.51603 -0.00007 0.00365 -0.00747 -0.00479 -0.52082 D23 1.94763 -0.00053 0.09283 -0.04169 0.04989 1.99752 D24 -1.19720 -0.00052 0.09207 -0.04193 0.04889 -1.14831 D25 -0.50722 0.00005 -0.00125 -0.00089 -0.00277 -0.50999 D26 0.49569 0.00001 -0.00086 0.00245 0.00160 0.49729 D27 0.52318 0.00021 -0.00017 0.00878 0.00919 0.53237 D28 -0.59397 -0.00035 -0.01131 -0.01374 -0.02525 -0.61923 D29 0.40507 -0.00074 -0.03971 -0.04367 -0.08570 0.31937 D30 -0.94713 -0.00072 -0.06328 -0.03287 -0.09199 -1.03912 D31 1.00148 0.00083 0.07118 0.03422 0.10139 1.10287 D32 -0.35574 0.00065 0.04719 0.04191 0.09079 -0.26494 D33 -0.97016 0.00022 0.02231 0.01100 0.03326 -0.93689 D34 0.20231 0.00020 0.03497 0.00555 0.04169 0.24400 D35 0.04513 0.00024 0.01737 0.01144 0.02848 0.07361 D36 1.21760 0.00022 0.03003 0.00598 0.03690 1.25450 D37 1.51864 0.00020 0.01215 0.00600 0.01818 1.53682 D38 0.32527 -0.00006 0.00101 0.00140 0.00285 0.32812 D39 0.68106 0.00043 0.04247 0.01246 0.05523 0.73629 D40 -0.51232 0.00016 0.03134 0.00786 0.03990 -0.47242 D41 -1.58144 -0.00016 -0.02294 -0.00370 -0.02648 -1.60792 D42 -0.26406 0.00009 0.00909 0.00078 0.00969 -0.25436 D43 -0.74308 -0.00037 -0.05300 -0.01008 -0.06363 -0.80671 D44 0.57430 -0.00012 -0.02096 -0.00560 -0.02746 0.54684 D45 -0.04481 -0.00024 -0.01723 -0.01130 -0.02810 -0.07292 D46 -1.21453 -0.00031 -0.03281 -0.00818 -0.04219 -1.25672 D47 0.96675 -0.00020 -0.02238 -0.01145 -0.03405 0.93269 D48 -0.20297 -0.00027 -0.03796 -0.00833 -0.04814 -0.25111 D49 0.91885 -0.00015 -0.02370 -0.00897 -0.03266 0.88619 D50 -0.25854 -0.00014 -0.04269 -0.00612 -0.04946 -0.30800 D51 -0.04489 -0.00024 -0.01735 -0.01138 -0.02857 -0.07345 D52 -1.22227 -0.00024 -0.03633 -0.00853 -0.04537 -1.26764 D53 -1.63239 -0.00013 -0.00927 -0.00815 -0.01710 -1.64949 D54 -0.44196 -0.00034 -0.00572 -0.01357 -0.01897 -0.46093 D55 -0.67958 0.00012 -0.01716 0.00650 -0.01065 -0.69023 D56 0.51086 -0.00009 -0.01361 0.00108 -0.01252 0.49834 D57 1.64339 0.00023 0.01224 0.01541 0.02781 1.67121 D58 0.55331 0.00050 0.02541 0.02191 0.04745 0.60076 D59 0.65369 -0.00009 0.01638 -0.00307 0.01335 0.66704 D60 -0.43639 0.00019 0.02955 0.00343 0.03298 -0.40341 D61 0.04448 0.00024 0.01702 0.01127 0.02778 0.07226 D62 1.20047 0.00024 0.02778 0.00783 0.03553 1.23600 D63 -0.92643 0.00008 0.02013 0.00575 0.02548 -0.90096 D64 0.22956 0.00007 0.03089 0.00232 0.03322 0.26278 D65 -1.37298 0.00059 0.05365 0.03929 0.09721 -1.27577 D66 -0.35678 0.00060 0.02572 0.03424 0.06430 -0.29248 D67 -0.15138 0.00019 0.05909 0.01036 0.07056 -0.08081 D68 0.86482 0.00020 0.03115 0.00531 0.03765 0.90247 D69 1.85661 0.00065 0.05373 0.02749 0.07912 1.93572 D70 0.70487 0.00059 0.05183 0.02658 0.07614 0.78101 D71 0.23592 -0.00016 -0.03240 -0.00249 -0.03647 0.19945 D72 -0.91582 -0.00022 -0.03430 -0.00339 -0.03944 -0.95527 D73 -0.00457 -0.00001 -0.01085 -0.00577 -0.01712 -0.02169 D74 1.05470 0.00000 -0.00951 -0.00454 -0.01404 1.04066 D75 -1.05479 -0.00003 0.00062 -0.00189 -0.00198 -1.05677 D76 0.00449 -0.00002 0.00196 -0.00066 0.00109 0.00558 D77 -1.01124 -0.00015 -0.00155 -0.00446 -0.00548 -1.01672 D78 0.02835 -0.00007 -0.00007 -0.00142 -0.00173 0.02662 D79 -0.00447 0.00002 -0.00196 0.00066 -0.00111 -0.00557 D80 1.03513 0.00009 -0.00049 0.00369 0.00264 1.03777 D81 1.12255 -0.00009 0.00279 -0.00156 0.00065 1.12320 D82 0.03555 0.00000 0.00142 -0.00014 0.00081 0.03636 D83 -0.00440 0.00002 -0.00195 0.00064 -0.00113 -0.00553 D84 -1.09140 0.00011 -0.00332 0.00206 -0.00098 -1.09238 D85 -0.08808 -0.00006 -0.00566 0.00097 -0.00467 -0.09275 D86 1.02143 -0.00010 -0.00621 -0.00271 -0.00888 1.01256 D87 -1.10501 0.00002 0.00251 0.00301 0.00530 -1.09972 D88 0.00450 -0.00002 0.00197 -0.00067 0.00109 0.00559 D89 -1.85119 -0.00057 -0.04903 -0.02535 -0.07253 -1.92373 D90 -0.19799 0.00028 0.03806 0.00574 0.04465 -0.15334 D91 -0.80922 -0.00067 -0.06129 -0.02700 -0.08544 -0.89467 D92 0.84398 0.00018 0.02580 0.00408 0.03174 0.87572 D93 1.34938 -0.00054 -0.05229 -0.03873 -0.09547 1.25391 D94 0.17244 -0.00021 -0.04840 -0.00877 -0.05854 0.11390 D95 0.26920 -0.00043 -0.03445 -0.03148 -0.06977 0.19944 D96 -0.90773 -0.00010 -0.03056 -0.00152 -0.03283 -0.94057 D97 3.13971 0.00000 0.00030 -0.00096 -0.00064 3.13906 D98 -0.00259 0.00001 -0.00021 -0.00028 -0.00048 -0.00307 D99 0.00125 -0.00001 0.00101 -0.00074 0.00026 0.00151 D100 -3.14105 0.00000 0.00050 -0.00007 0.00043 -3.14063 D101 -3.13898 -0.00001 0.00000 0.00045 0.00046 -3.13851 D102 0.00145 0.00001 -0.00036 0.00174 0.00138 0.00283 D103 -0.00059 0.00000 -0.00076 0.00019 -0.00057 -0.00116 D104 3.13983 0.00002 -0.00112 0.00148 0.00035 3.14019 D105 -0.00112 0.00002 -0.00054 0.00079 0.00026 -0.00086 D106 3.14080 0.00001 -0.00038 0.00047 0.00009 3.14089 D107 3.14122 0.00000 0.00000 0.00008 0.00009 3.14130 D108 -0.00005 0.00000 0.00015 -0.00024 -0.00008 -0.00014 D109 -0.00017 0.00001 0.00004 0.00030 0.00034 0.00017 D110 3.14098 0.00001 -0.00023 0.00079 0.00056 3.14154 D111 -3.14054 -0.00001 0.00043 -0.00106 -0.00062 -3.14116 D112 0.00062 -0.00001 0.00016 -0.00057 -0.00041 0.00021 D113 0.00031 -0.00001 -0.00020 -0.00027 -0.00048 -0.00017 D114 -3.14082 -0.00002 -0.00032 -0.00033 -0.00065 -3.14147 D115 3.14158 0.00000 -0.00036 0.00005 -0.00031 3.14127 D116 0.00044 -0.00001 -0.00048 -0.00001 -0.00048 -0.00004 D117 0.00030 0.00000 0.00044 -0.00024 0.00019 0.00049 D118 3.14143 0.00000 0.00055 -0.00018 0.00037 -3.14138 D119 -3.14085 -0.00001 0.00071 -0.00074 -0.00002 -3.14087 D120 0.00029 0.00000 0.00083 -0.00068 0.00015 0.00044 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.274924 0.001800 NO RMS Displacement 0.025684 0.001200 NO Predicted change in Energy=-1.193670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 22:12:56 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.406649 -0.070682 0.042787 2 29 0 -1.498433 0.061683 5.663370 3 29 0 1.792210 -0.012664 4.542655 4 29 0 -2.113833 0.021914 3.214061 5 29 0 -0.179308 -1.344210 3.971971 6 29 0 1.791073 -1.291310 2.235345 7 29 0 -0.560590 -1.178818 1.536394 8 29 0 -0.627578 1.269937 1.506749 9 29 0 1.718244 1.140240 2.218157 10 29 0 -0.159737 1.379882 3.954214 11 7 0 0.564759 -0.026933 -1.872676 12 6 0 1.400313 0.001984 -2.949376 13 6 0 -0.780994 -0.030808 -2.095636 14 6 0 0.926710 0.029502 -4.269789 15 1 0 2.464024 0.003214 -2.732232 16 6 0 -1.329449 -0.004835 -3.386614 17 1 0 -1.411270 -0.055554 -1.211896 18 6 0 -0.462815 0.026225 -4.496245 19 1 0 1.632031 0.052662 -5.094513 20 1 0 -2.407475 -0.009210 -3.512104 21 1 0 -0.859221 0.046977 -5.507217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.328348 0.000000 3 Cu 4.516728 3.477048 0.000000 4 Cu 4.739130 2.525750 4.125958 0.000000 5 Cu 4.424434 2.564656 2.446544 2.486585 0.000000 6 Cu 2.538706 4.939919 2.637919 4.234470 2.626989 7 Cu 2.707187 4.410252 3.991640 2.582419 2.470782 8 Cu 2.842275 4.415401 4.088663 2.584846 3.621053 9 Cu 2.509116 4.835265 2.595755 4.114279 3.584558 10 Cu 4.456115 2.539876 2.468915 2.492067 2.724220 11 N 2.092771 7.813873 6.531716 5.749099 6.037280 12 C 2.993051 9.087667 7.502287 7.094897 7.225820 13 C 3.059448 7.792654 7.119593 5.474680 6.237219 14 C 4.340355 10.224970 8.854943 8.077931 8.428343 15 H 2.970561 9.283891 7.305858 7.504367 7.331378 16 C 4.387637 9.051806 8.521626 6.647171 7.567398 17 H 3.084660 6.876818 6.586272 4.482041 5.481864 18 C 4.909898 10.212323 9.316027 7.885093 8.583073 19 H 5.143720 11.204103 9.638720 9.113991 9.350579 20 H 5.214266 9.220668 9.083859 6.732644 7.922015 21 H 5.995878 11.188870 10.393919 8.811093 9.604826 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.455912 0.000000 8 Cu 3.597320 2.449851 0.000000 9 Cu 2.432702 3.322035 2.454751 0.000000 10 Cu 3.727658 3.543089 2.494203 2.568683 0.000000 11 N 4.469713 3.770281 3.811044 4.407691 6.037936 12 C 5.357857 5.036027 5.057380 5.300953 7.210541 13 C 5.192474 3.815515 3.833099 5.121167 6.243132 14 C 6.693910 6.114235 6.109245 6.629759 8.404648 15 H 5.177401 5.363457 5.397365 5.133749 7.313542 16 C 6.557370 5.119120 5.105161 6.481751 7.561311 17 H 4.864727 3.088443 3.124440 4.794689 5.505951 18 C 7.220125 6.152595 6.132691 7.147114 8.563556 19 H 7.453749 7.091760 7.082672 7.393605 9.319410 20 H 7.232203 5.501482 5.476599 7.153928 7.920089 21 H 8.292306 7.155712 7.123553 8.217053 9.580427 11 12 13 14 15 11 N 0.000000 12 C 1.363183 0.000000 13 C 1.364103 2.342657 0.000000 14 C 2.424941 1.403049 2.765290 0.000000 15 H 2.084935 1.085649 3.307046 2.174420 0.000000 16 C 2.424978 2.764565 1.402891 2.423104 3.849508 17 H 2.083781 3.305623 1.085752 3.850208 4.163266 18 C 2.818128 2.421701 2.422274 1.407861 3.417404 19 H 3.394942 2.158211 3.850054 1.085441 2.505000 20 H 3.394438 3.849160 2.156916 3.419412 4.933544 21 H 3.904237 3.413219 3.413364 2.172806 4.329713 16 17 18 19 20 16 C 0.000000 17 H 2.176848 0.000000 18 C 1.408297 3.419533 0.000000 19 H 3.419150 4.934380 2.178762 0.000000 20 H 1.085314 2.507096 2.179792 4.338831 0.000000 21 H 2.172730 4.331865 1.086109 2.525212 2.526009 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2782737 0.1024371 0.0912843 Leave Link 202 at Tue Jul 29 22:13:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3706.3127750069 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 22:13:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6831 LenP2D= 26623. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 301 301 301 301. Leave Link 302 at Tue Jul 29 22:13:35 2008, MaxMem= 1009254400 cpu: 24.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 22:13:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2360.84017476602 Leave Link 401 at Tue Jul 29 22:14:11 2008, MaxMem= 1009254400 cpu: 53.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07082963154 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07082963154 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.24D-03 MaxDP=3.27D-02 OVMax= 2.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.14D-04 CP: 9.98D-01 E= -2210.07184023466 Delta-E= -0.001010603117 Rises=F Damp=T DIIS: error= 8.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07184023466 IErMin= 2 ErrMin= 8.20D-04 ErrMax= 8.20D-04 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: -0.684D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.678D+00 0.168D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=1.56D-02 DE=-1.01D-03 OVMax= 9.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 9.97D-01 2.01D+00 E= -2210.07251799731 Delta-E= -0.000677762645 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07251799731 IErMin= 2 ErrMin= 8.20D-04 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 3.04D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.691D+00 0.135D+01 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D+00 0.288D+00 0.859D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.88D-04 MaxDP=1.22D-02 DE=-6.78D-04 OVMax= 1.70D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.19D-04 CP: 9.95D-01 2.18D+00 -8.48D-01 E= -2210.07022285790 Delta-E= 0.002295139410 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07251799731 IErMin= 2 ErrMin= 8.20D-04 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 3.68D-03 BMatP= 3.04D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.409D+00 0.788D+00 0.488D+00 0.133D+00 Coeff-En: 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.633D-01 0.122D+00 0.726D+00 0.215D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=5.28D-03 DE= 2.30D-03 OVMax= 1.14D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.36D-05 CP: 9.96D-01 2.13D+00 1.07D-01 3.39D-01 E= -2210.07287333354 Delta-E= -0.002650475641 Rises=F Damp=F DIIS: error= 8.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07287333354 IErMin= 5 ErrMin= 8.07D-04 ErrMax= 8.07D-04 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 3.04D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: -0.502D-01 0.875D-01 0.496D+00 0.127D+00 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.302D+00 0.000D+00 0.698D+00 Coeff: -0.498D-01 0.868D-01 0.494D+00 0.126D+00 0.343D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.93D-05 MaxDP=3.00D-03 DE=-2.65D-03 OVMax= 1.39D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 9.96D-01 2.09D+00 4.50D-01 2.66D-01 5.20D-01 E= -2210.07303717905 Delta-E= -0.000163845519 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07303717905 IErMin= 6 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 2.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-01-0.166D+00 0.191D+00 0.476D-01 0.231D+00 0.613D+00 Coeff: 0.830D-01-0.166D+00 0.191D+00 0.476D-01 0.231D+00 0.613D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.17D-04 DE=-1.64D-04 OVMax= 1.38D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.39D-06 CP: 9.96D-01 2.09D+00 4.48D-01 2.94D-01 5.88D-01 CP: 8.39D-01 E= -2210.07303820504 Delta-E= -0.000001025982 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07303820504 IErMin= 7 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-01-0.131D+00 0.750D-01 0.171D-01 0.128D+00 0.416D+00 Coeff-Com: 0.429D+00 Coeff: 0.665D-01-0.131D+00 0.750D-01 0.171D-01 0.128D+00 0.416D+00 Coeff: 0.429D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=6.38D-05 DE=-1.03D-06 OVMax= 4.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 9.96D-01 2.10D+00 4.54D-01 2.98D-01 6.19D-01 CP: 8.50D-01 1.02D+00 E= -2210.07303839574 Delta-E= -0.000000190700 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07303839574 IErMin= 8 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.533D-01 0.598D-02 0.399D-03 0.336D-01 0.145D+00 Coeff-Com: 0.305D+00 0.536D+00 Coeff: 0.273D-01-0.533D-01 0.598D-02 0.399D-03 0.336D-01 0.145D+00 Coeff: 0.305D+00 0.536D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=4.78D-05 DE=-1.91D-07 OVMax= 2.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.96D-01 2.10D+00 4.55D-01 3.01D-01 6.37D-01 CP: 8.63D-01 1.06D+00 7.97D-01 E= -2210.07303843027 Delta-E= -0.000000034529 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07303843027 IErMin= 9 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-02-0.105D-01-0.106D-01-0.218D-02-0.484D-02 0.130D-01 Coeff-Com: 0.981D-01 0.382D+00 0.529D+00 Coeff: 0.556D-02-0.105D-01-0.106D-01-0.218D-02-0.484D-02 0.130D-01 Coeff: 0.981D-01 0.382D+00 0.529D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.77D-05 DE=-3.45D-08 OVMax= 1.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 9.96D-01 2.10D+00 4.55D-01 3.03D-01 6.38D-01 CP: 8.91D-01 1.11D+00 9.02D-01 9.36D-01 E= -2210.07303844338 Delta-E= -0.000000013109 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07303844338 IErMin=10 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 7.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.865D-02-0.909D-02-0.153D-02-0.136D-01-0.349D-01 Coeff-Com: -0.287D-01 0.115D+00 0.362D+00 0.606D+00 Coeff: -0.432D-02 0.865D-02-0.909D-02-0.153D-02-0.136D-01-0.349D-01 Coeff: -0.287D-01 0.115D+00 0.362D+00 0.606D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=9.27D-06 DE=-1.31D-08 OVMax= 9.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.96D-01 2.10D+00 4.55D-01 3.04D-01 6.39D-01 CP: 8.98D-01 1.15D+00 9.75D-01 9.88D-01 8.84D-01 E= -2210.07303844575 Delta-E= -0.000000002373 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07303844575 IErMin=11 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.721D-02-0.484D-02-0.788D-03-0.864D-02-0.273D-01 Coeff-Com: -0.332D-01 0.310D-01 0.195D+00 0.426D+00 0.419D+00 Coeff: -0.364D-02 0.721D-02-0.484D-02-0.788D-03-0.864D-02-0.273D-01 Coeff: -0.332D-01 0.310D-01 0.195D+00 0.426D+00 0.419D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.46D-06 DE=-2.37D-09 OVMax= 1.86D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 9.96D-01 2.10D+00 4.55D-01 3.04D-01 6.41D-01 CP: 8.99D-01 1.17D+00 9.92D-01 1.00D+00 9.25D-01 CP: 7.01D-01 E= -2210.07303844618 Delta-E= -0.000000000432 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07303844618 IErMin=12 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.363D-02-0.157D-02-0.239D-03-0.349D-02-0.128D-01 Coeff-Com: -0.189D-01-0.834D-02 0.679D-01 0.190D+00 0.328D+00 0.458D+00 Coeff: -0.184D-02 0.363D-02-0.157D-02-0.239D-03-0.349D-02-0.128D-01 Coeff: -0.189D-01-0.834D-02 0.679D-01 0.190D+00 0.328D+00 0.458D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=1.70D-06 DE=-4.32D-10 OVMax= 7.90D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 9.96D-01 2.10D+00 4.55D-01 3.04D-01 6.41D-01 CP: 8.98D-01 1.17D+00 9.97D-01 1.02D+00 9.06D-01 CP: 7.92D-01 7.53D-01 E= -2210.07303844619 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07303844619 IErMin=13 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.866D-03 0.838D-04 0.620D-04-0.491D-03-0.259D-02 Coeff-Com: -0.595D-02-0.132D-01 0.768D-02 0.391D-01 0.143D+00 0.315D+00 Coeff-Com: 0.517D+00 Coeff: -0.445D-03 0.866D-03 0.838D-04 0.620D-04-0.491D-03-0.259D-02 Coeff: -0.595D-02-0.132D-01 0.768D-02 0.391D-01 0.143D+00 0.315D+00 Coeff: 0.517D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=7.89D-07 DE=-1.09D-11 OVMax= 2.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 9.96D-01 2.10D+00 4.55D-01 3.04D-01 6.41D-01 CP: 8.98D-01 1.17D+00 9.94D-01 1.03D+00 9.21D-01 CP: 7.82D-01 8.00D-01 8.99D-01 E= -2210.07303844621 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07303844621 IErMin=14 ErrMin= 5.50D-08 ErrMax= 5.50D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-06-0.580D-05 0.233D-03 0.640D-04 0.159D-03 0.279D-03 Coeff-Com: -0.125D-02-0.458D-02-0.482D-02-0.164D-02 0.299D-01 0.881D-01 Coeff-Com: 0.286D+00 0.607D+00 Coeff: 0.285D-06-0.580D-05 0.233D-03 0.640D-04 0.159D-03 0.279D-03 Coeff: -0.125D-02-0.458D-02-0.482D-02-0.164D-02 0.299D-01 0.881D-01 Coeff: 0.286D+00 0.607D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.18D-07 DE=-1.82D-11 OVMax= 1.06D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.08D-09 CP: 9.96D-01 2.10D+00 4.55D-01 3.04D-01 6.41D-01 CP: 8.98D-01 1.17D+00 9.94D-01 1.03D+00 9.26D-01 CP: 8.02D-01 8.15D-01 9.43D-01 8.17D-01 E= -2210.07303844617 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2210.07303844621 IErMin=15 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 9.61D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.208D-03 0.154D-03 0.316D-04 0.238D-03 0.895D-03 Coeff-Com: 0.203D-03-0.571D-03-0.661D-02-0.103D-01-0.991D-02-0.626D-02 Coeff-Com: 0.114D+00 0.513D+00 0.405D+00 Coeff: 0.105D-03-0.208D-03 0.154D-03 0.316D-04 0.238D-03 0.895D-03 Coeff: 0.203D-03-0.571D-03-0.661D-02-0.103D-01-0.991D-02-0.626D-02 Coeff: 0.114D+00 0.513D+00 0.405D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=1.62D-07 DE= 3.64D-11 OVMax= 5.44D-07 SCF Done: E(RB+HF-LYP) = -2210.07303845 A.U. after 15 cycles Convg = 0.7715D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521188448830D+03 PE=-1.279602714122D+04 EE= 5.358452878936D+03 Leave Link 502 at Tue Jul 29 22:25:05 2008, MaxMem= 1009254400 cpu: 2502.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6831 LenP2D= 26623. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 22:25:28 2008, MaxMem= 1009254400 cpu: 45.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:25:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 22:28:22 2008, MaxMem= 1009254400 cpu: 606.4 (Enter /share/apps//g03/l716.exe) Dipole =-1.46969807D-01 7.21132503D-03-3.34089780D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004656624 -0.000247564 0.000453355 2 29 -0.003163327 0.000313800 -0.002417338 3 29 0.002892336 0.000077472 -0.002459881 4 29 0.003174407 -0.000349108 -0.000063848 5 29 0.001051592 0.001890490 0.001136718 6 29 -0.001544681 0.002438663 -0.000221933 7 29 -0.000740939 0.000909071 0.001157958 8 29 -0.001300780 0.000019055 0.001060797 9 29 -0.000677013 -0.002210003 -0.000019454 10 29 0.000815839 -0.002609509 0.001356612 11 7 0.003049620 -0.000293273 -0.002101784 12 6 -0.000737162 0.000068948 0.001448868 13 6 0.001930539 -0.000048185 0.001886318 14 6 -0.000129269 0.000013850 -0.000830191 15 1 0.000248418 0.000000849 -0.000124055 16 6 0.000010400 0.000009808 -0.000821504 17 1 -0.000196674 0.000031381 -0.000056388 18 6 0.000043238 -0.000020607 0.000914400 19 1 0.000056590 -0.000012686 -0.000015108 20 1 -0.000074704 0.000010817 -0.000061373 21 1 -0.000051811 0.000006730 -0.000222169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004656624 RMS 0.001398496 Leave Link 716 at Tue Jul 29 22:28:35 2008, MaxMem= 1009254400 cpu: 6.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002052629 RMS 0.000442590 Search for a local minimum. Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Trust test= 1.35D+00 RLast= 6.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00545 0.01300 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02176 0.02208 Eigenvalues --- 0.02347 0.03050 0.03599 0.03824 0.05530 Eigenvalues --- 0.06312 0.06769 0.06961 0.06982 0.07471 Eigenvalues --- 0.07534 0.07822 0.07938 0.08230 0.08445 Eigenvalues --- 0.08691 0.09241 0.09315 0.09586 0.10210 Eigenvalues --- 0.10502 0.10649 0.11635 0.12097 0.12416 Eigenvalues --- 0.13222 0.13962 0.16001 0.16001 0.16004 Eigenvalues --- 0.16137 0.17943 0.22023 0.22785 0.24310 Eigenvalues --- 0.24697 0.33179 0.33639 0.33968 0.34038 Eigenvalues --- 0.36573 0.41025 0.44331 0.45655 0.46021 Eigenvalues --- 0.54820 0.847131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10503229D-03. Quartic linear search produced a step of 0.84661. Iteration 1 RMS(Cart)= 0.02777301 RMS(Int)= 0.01033156 Iteration 2 RMS(Cart)= 0.00612137 RMS(Int)= 0.00212300 Iteration 3 RMS(Cart)= 0.00002966 RMS(Int)= 0.00212251 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00212251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79746 -0.00039 -0.00328 -0.01393 -0.01558 4.78188 R2 5.11584 0.00023 0.04621 -0.00331 0.04359 5.15944 R3 5.37112 0.00053 0.07910 -0.00100 0.07942 5.45054 R4 4.74154 -0.00010 -0.00770 -0.00856 -0.01519 4.72635 R5 3.95476 -0.00169 0.00507 -0.00250 0.00257 3.95733 R6 6.57067 0.00155 0.32092 0.07916 0.39119 6.96186 R7 4.77298 -0.00128 -0.04327 -0.04155 -0.07860 4.69438 R8 4.84650 -0.00048 0.06818 0.02633 0.09939 4.94589 R9 4.79967 -0.00062 0.06754 0.02440 0.09708 4.89675 R10 4.62330 -0.00027 -0.00303 -0.00365 -0.00416 4.61914 R11 4.98494 -0.00099 0.01923 -0.02148 -0.00526 4.97968 R12 4.90527 -0.00090 0.00806 -0.01946 -0.01375 4.89151 R13 4.66557 -0.00040 0.01327 -0.00716 0.00843 4.67401 R14 4.69896 -0.00085 0.00373 -0.01572 -0.01602 4.68295 R15 4.88006 -0.00099 0.01128 -0.02219 -0.00898 4.87108 R16 4.88465 -0.00079 0.01974 -0.01582 0.00537 4.89002 R17 4.70932 -0.00082 0.00111 -0.01305 -0.01681 4.69252 R18 4.96429 -0.00055 0.03264 -0.00936 0.02381 4.98810 R19 4.66910 -0.00018 0.03363 0.01177 0.04152 4.71062 R20 4.64100 -0.00039 0.01945 -0.00552 0.01825 4.65926 R21 4.59714 -0.00205 0.06631 -0.00375 0.05955 4.65669 R22 4.62955 -0.00076 0.03788 -0.00372 0.03214 4.66169 R23 4.63881 0.00006 0.02218 0.00138 0.02745 4.66626 R24 4.71336 -0.00005 0.03315 0.00994 0.04153 4.75490 R25 4.85411 -0.00035 0.02023 -0.00186 0.01774 4.87185 R26 2.57604 -0.00091 0.00340 -0.00472 -0.00132 2.57472 R27 2.57778 -0.00170 0.00277 -0.00682 -0.00405 2.57373 R28 2.65138 0.00044 -0.00115 0.00213 0.00098 2.65236 R29 2.05158 0.00022 -0.00005 0.00143 0.00138 2.05296 R30 2.65108 0.00059 -0.00145 0.00304 0.00159 2.65267 R31 2.05177 0.00007 0.00013 0.00122 0.00135 2.05313 R32 2.66047 -0.00020 -0.00015 -0.00029 -0.00044 2.66003 R33 2.05119 0.00005 0.00017 0.00024 0.00041 2.05159 R34 2.66130 -0.00036 0.00037 -0.00144 -0.00106 2.66023 R35 2.05095 0.00008 0.00009 0.00036 0.00045 2.05140 R36 2.05245 0.00023 -0.00038 0.00163 0.00125 2.05369 A1 1.46089 -0.00033 0.00772 0.00009 0.00748 1.46838 A2 2.60891 0.00038 -0.02772 0.00927 -0.01903 2.58987 A3 1.37908 -0.00032 -0.00227 0.00226 -0.00026 1.37882 A4 1.79384 0.00069 -0.03080 0.03067 -0.00097 1.79287 A5 1.74533 0.00071 -0.02577 0.03547 0.00908 1.75441 A6 2.55603 0.00049 -0.01404 0.02087 0.00613 2.56216 A7 1.48839 -0.00015 -0.03073 -0.01642 -0.04647 1.44192 A8 1.12587 -0.00037 -0.05557 -0.00655 -0.06441 1.06146 A9 1.86699 -0.00035 -0.02566 -0.00738 -0.03230 1.83469 A10 1.82572 -0.00031 -0.02943 -0.00545 -0.03406 1.79166 A11 1.58068 -0.00023 -0.00819 0.00531 -0.00555 1.57513 A12 1.17481 -0.00044 -0.04017 0.00165 -0.04322 1.13159 A13 1.63543 -0.00028 -0.00333 0.00305 -0.00264 1.63279 A14 2.08376 0.00036 0.03441 0.02242 0.05522 2.13898 A15 2.08612 0.00031 0.03174 0.01946 0.04914 2.13527 A16 1.59005 0.00008 -0.00502 0.00908 0.00160 1.59165 A17 1.15798 -0.00030 -0.03860 0.00409 -0.03747 1.12051 A18 1.54548 0.00000 -0.01018 0.00852 -0.00368 1.54180 A19 2.51619 0.00026 0.06929 0.00748 0.07317 2.58937 A20 2.13417 -0.00022 -0.01388 -0.01473 -0.02923 2.10493 A21 1.98124 0.00034 0.04054 -0.00368 0.04008 2.02132 A22 1.89427 0.00006 0.00535 -0.00511 0.00131 1.89558 A23 1.95085 -0.00010 0.01132 -0.00709 0.00652 1.95737 A24 2.12048 0.00045 -0.01287 -0.00049 -0.01392 2.10656 A25 2.05674 0.00030 -0.00073 0.00620 0.00205 2.05879 A26 1.79994 0.00030 0.00306 0.00475 0.00813 1.80807 A27 1.57314 0.00006 -0.02807 0.00311 -0.02617 1.54697 A28 1.49426 0.00016 -0.01208 0.00222 -0.00978 1.48448 A29 2.22078 0.00020 0.00561 -0.00155 0.00439 2.22517 A30 2.04780 -0.00005 -0.01801 -0.00445 -0.02331 2.02449 A31 1.99582 -0.00010 0.01367 -0.00638 0.00658 2.00240 A32 1.65395 -0.00007 -0.01690 0.00063 -0.01762 1.63633 A33 1.64628 -0.00008 0.01305 -0.00070 0.01223 1.65851 A34 2.12233 -0.00001 -0.00932 -0.00469 -0.01342 2.10890 A35 1.97356 -0.00015 -0.02503 -0.00418 -0.03014 1.94341 A36 1.90979 -0.00017 0.00160 -0.00540 -0.00434 1.90546 A37 1.48825 -0.00019 -0.00681 0.00082 -0.00613 1.48213 A38 1.59786 -0.00021 -0.02398 0.00000 -0.02523 1.57263 A39 2.17193 0.00034 -0.00752 -0.00324 -0.01151 2.16042 A40 2.14146 0.00017 0.00692 0.00206 0.00614 2.14760 A41 1.88622 0.00025 0.01434 0.00206 0.01695 1.90317 A42 1.65436 0.00011 0.00584 -0.00233 0.00368 1.65804 A43 1.68138 -0.00006 -0.01639 -0.00222 -0.01993 1.66146 A44 2.13954 -0.00019 -0.01336 -0.01415 -0.02921 2.11033 A45 2.48443 0.00033 0.06064 0.00883 0.06549 2.54992 A46 1.96424 0.00037 0.03567 -0.00339 0.03535 1.99959 A47 1.93618 0.00014 0.00989 -0.00430 0.00624 1.94242 A48 1.89833 -0.00005 0.00758 -0.00530 0.00489 1.90322 A49 2.06779 0.00058 -0.01600 -0.00174 -0.01774 2.05005 A50 2.14887 -0.00130 0.01874 -0.00126 0.01748 2.16635 A51 2.06651 0.00072 -0.00274 0.00300 0.00026 2.06677 A52 2.13748 -0.00009 0.00086 -0.00010 0.00076 2.13824 A53 2.02930 0.00022 -0.00217 0.00445 0.00229 2.03158 A54 2.11641 -0.00013 0.00131 -0.00435 -0.00305 2.11336 A55 2.13654 -0.00027 0.00084 -0.00032 0.00052 2.13706 A56 2.02608 0.00033 -0.00286 0.00438 0.00151 2.02759 A57 2.12057 -0.00006 0.00203 -0.00406 -0.00203 2.11854 A58 2.07657 -0.00041 0.00093 -0.00248 -0.00155 2.07502 A59 2.08993 0.00017 -0.00041 0.00113 0.00072 2.09065 A60 2.11668 0.00024 -0.00052 0.00135 0.00083 2.11751 A61 2.07704 -0.00008 0.00111 -0.00195 -0.00084 2.07620 A62 2.08823 0.00010 -0.00084 0.00119 0.00035 2.08857 A63 2.11792 -0.00001 -0.00027 0.00076 0.00049 2.11841 A64 2.07222 0.00013 -0.00099 0.00185 0.00086 2.07308 A65 2.10587 -0.00010 0.00051 -0.00101 -0.00051 2.10536 A66 2.10509 -0.00003 0.00048 -0.00084 -0.00035 2.10474 D1 -0.74758 -0.00035 -0.02745 -0.00771 -0.03499 -0.78258 D2 0.37882 0.00003 -0.03904 -0.00226 -0.04177 0.33705 D3 -2.47586 -0.00125 0.01720 -0.07939 -0.06174 -2.53760 D4 -1.34946 -0.00087 0.00561 -0.07394 -0.06851 -1.41798 D5 0.70021 0.00003 -0.01275 -0.01007 -0.02312 0.67708 D6 -0.52646 0.00008 0.00211 -0.00395 -0.00020 -0.52666 D7 -1.84344 -0.00043 0.00273 -0.03138 -0.02939 -1.87283 D8 -3.07010 -0.00038 0.01759 -0.02525 -0.00648 -3.07658 D9 -0.68042 -0.00003 0.01451 0.00789 0.02224 -0.65818 D10 0.47860 -0.00021 -0.00682 0.00225 -0.00550 0.47309 D11 1.92680 0.00037 -0.01515 0.02023 0.00497 1.93176 D12 3.08582 0.00018 -0.03648 0.01459 -0.02278 3.06304 D13 0.82828 0.00038 0.03692 0.00586 0.04276 0.87104 D14 -0.39333 0.00009 0.03666 0.00528 0.04284 -0.35050 D15 2.51436 0.00113 -0.02355 0.06431 0.04047 2.55482 D16 1.29274 0.00084 -0.02382 0.06373 0.04055 1.33328 D17 -2.00749 0.00066 -0.04389 0.05763 0.01419 -1.99329 D18 1.12987 0.00069 -0.04474 0.05804 0.01375 1.14362 D19 -2.72636 -0.00011 -0.01337 0.00021 -0.01329 -2.73965 D20 0.41099 -0.00009 -0.01422 0.00062 -0.01373 0.39727 D21 2.62502 -0.00001 -0.00320 -0.00631 -0.00945 2.61557 D22 -0.52082 0.00001 -0.00405 -0.00590 -0.00989 -0.53070 D23 1.99752 -0.00067 0.04224 -0.05446 -0.01261 1.98491 D24 -1.14831 -0.00064 0.04139 -0.05405 -0.01305 -1.16137 D25 -0.50999 0.00023 -0.00235 0.00021 -0.00317 -0.51317 D26 0.49729 -0.00015 0.00135 0.00197 0.00341 0.50069 D27 0.53237 0.00005 0.00778 0.00802 0.01744 0.54981 D28 -0.61923 -0.00022 -0.02138 -0.01135 -0.03408 -0.65331 D29 0.31937 -0.00078 -0.07255 -0.03682 -0.11396 0.20541 D30 -1.03912 -0.00058 -0.07788 -0.01822 -0.08867 -1.12779 D31 1.10287 0.00069 0.08584 0.01862 0.09688 1.19975 D32 -0.26494 0.00069 0.07687 0.03298 0.11279 -0.15215 D33 -0.93689 0.00016 0.02816 0.00892 0.03694 -0.89995 D34 0.24400 0.00012 0.03529 0.00101 0.03823 0.28223 D35 0.07361 0.00024 0.02411 0.01000 0.03327 0.10687 D36 1.25450 0.00020 0.03124 0.00208 0.03456 1.28905 D37 1.53682 0.00010 0.01539 0.00456 0.01960 1.55643 D38 0.32812 -0.00027 0.00241 -0.00032 0.00289 0.33100 D39 0.73629 0.00052 0.04676 0.00905 0.05627 0.79256 D40 -0.47242 0.00014 0.03378 0.00417 0.03955 -0.43287 D41 -1.60792 -0.00009 -0.02241 -0.00133 -0.02326 -1.63117 D42 -0.25436 0.00031 0.00821 0.00040 0.00820 -0.24616 D43 -0.80671 -0.00045 -0.05387 -0.00500 -0.05974 -0.86646 D44 0.54684 -0.00005 -0.02325 -0.00327 -0.02828 0.51856 D45 -0.07292 -0.00024 -0.02379 -0.00987 -0.03265 -0.10557 D46 -1.25672 -0.00027 -0.03572 -0.00387 -0.04098 -1.29771 D47 0.93269 -0.00020 -0.02883 -0.00969 -0.03857 0.89412 D48 -0.25111 -0.00024 -0.04076 -0.00369 -0.04690 -0.29802 D49 0.88619 -0.00018 -0.02765 -0.00701 -0.03462 0.85157 D50 -0.30800 -0.00008 -0.04188 0.00011 -0.04230 -0.35030 D51 -0.07345 -0.00024 -0.02418 -0.00998 -0.03356 -0.10702 D52 -1.26764 -0.00014 -0.03841 -0.00287 -0.04125 -1.30889 D53 -1.64949 -0.00010 -0.01447 -0.00418 -0.01862 -1.66811 D54 -0.46093 -0.00024 -0.01606 -0.01147 -0.02786 -0.48879 D55 -0.69023 -0.00012 -0.00901 0.00795 -0.00080 -0.69103 D56 0.49834 -0.00026 -0.01060 0.00066 -0.01004 0.48829 D57 1.67121 0.00024 0.02355 0.01107 0.03551 1.70671 D58 0.60076 0.00045 0.04017 0.01640 0.05746 0.65821 D59 0.66704 0.00011 0.01130 -0.00481 0.00639 0.67342 D60 -0.40341 0.00032 0.02792 0.00052 0.02834 -0.37507 D61 0.07226 0.00024 0.02352 0.00989 0.03242 0.10468 D62 1.23600 0.00015 0.03008 0.00359 0.03312 1.26912 D63 -0.90096 0.00013 0.02157 0.00498 0.02627 -0.87468 D64 0.26278 0.00004 0.02813 -0.00132 0.02698 0.28976 D65 -1.27577 0.00039 0.08230 0.03117 0.12129 -1.15448 D66 -0.29248 0.00064 0.05444 0.03116 0.09315 -0.19933 D67 -0.08081 -0.00004 0.05974 0.00103 0.06206 -0.01875 D68 0.90247 0.00021 0.03188 0.00103 0.03392 0.93640 D69 1.93572 0.00061 0.06698 0.01550 0.07780 2.01352 D70 0.78101 0.00043 0.06446 0.01377 0.07334 0.85435 D71 0.19945 -0.00010 -0.03087 0.00229 -0.03092 0.16853 D72 -0.95527 -0.00028 -0.03339 0.00056 -0.03538 -0.99064 D73 -0.02169 0.00012 -0.01449 -0.00294 -0.01839 -0.04008 D74 1.04066 0.00012 -0.01189 -0.00272 -0.01499 1.02566 D75 -1.05677 -0.00002 -0.00168 -0.00114 -0.00357 -1.06034 D76 0.00558 -0.00001 0.00093 -0.00092 -0.00018 0.00541 D77 -1.01672 -0.00006 -0.00464 -0.00351 -0.00678 -1.02350 D78 0.02662 -0.00003 -0.00147 -0.00125 -0.00260 0.02402 D79 -0.00557 0.00001 -0.00094 0.00092 0.00017 -0.00540 D80 1.03777 0.00004 0.00224 0.00318 0.00435 1.04212 D81 1.12320 -0.00006 0.00055 -0.00235 -0.00238 1.12082 D82 0.03636 0.00002 0.00068 -0.00044 -0.00009 0.03627 D83 -0.00553 0.00001 -0.00096 0.00091 0.00014 -0.00540 D84 -1.09238 0.00009 -0.00083 0.00282 0.00243 -1.08995 D85 -0.09275 -0.00024 -0.00395 0.00116 -0.00214 -0.09488 D86 1.01256 -0.00009 -0.00751 -0.00199 -0.00902 1.00354 D87 -1.09972 -0.00016 0.00448 0.00222 0.00669 -1.09302 D88 0.00559 -0.00001 0.00092 -0.00093 -0.00019 0.00540 D89 -1.92373 -0.00057 -0.06141 -0.01386 -0.07053 -1.99426 D90 -0.15334 0.00029 0.03780 0.00108 0.04045 -0.11290 D91 -0.89467 -0.00058 -0.07234 -0.01324 -0.07997 -0.97463 D92 0.87572 0.00028 0.02687 0.00170 0.03101 0.90673 D93 1.25391 -0.00041 -0.08083 -0.03034 -0.11810 1.13581 D94 0.11390 -0.00004 -0.04956 -0.00245 -0.05372 0.06018 D95 0.19944 -0.00053 -0.05907 -0.02608 -0.09151 0.10792 D96 -0.94057 -0.00017 -0.02780 0.00181 -0.02714 -0.96771 D97 3.13906 0.00000 -0.00055 -0.00014 -0.00067 3.13840 D98 -0.00307 0.00001 -0.00041 -0.00029 -0.00069 -0.00376 D99 0.00151 -0.00002 0.00022 -0.00052 -0.00030 0.00121 D100 -3.14063 -0.00001 0.00036 -0.00067 -0.00032 -3.14094 D101 -3.13851 -0.00001 0.00039 0.00052 0.00093 -3.13758 D102 0.00283 0.00000 0.00117 0.00058 0.00176 0.00459 D103 -0.00116 0.00002 -0.00048 0.00092 0.00044 -0.00071 D104 3.14019 0.00003 0.00030 0.00098 0.00128 3.14146 D105 -0.00086 0.00001 0.00022 -0.00019 0.00003 -0.00083 D106 3.14089 0.00001 0.00008 -0.00007 0.00001 3.14090 D107 3.14130 0.00000 0.00007 -0.00003 0.00004 3.14134 D108 -0.00014 0.00000 -0.00007 0.00009 0.00003 -0.00011 D109 0.00017 0.00000 0.00029 -0.00060 -0.00031 -0.00014 D110 3.14154 0.00000 0.00047 -0.00036 0.00011 -3.14154 D111 -3.14116 -0.00002 -0.00053 -0.00066 -0.00118 3.14084 D112 0.00021 -0.00001 -0.00035 -0.00042 -0.00077 -0.00056 D113 -0.00017 0.00000 -0.00040 0.00052 0.00011 -0.00005 D114 -3.14147 0.00000 -0.00055 0.00065 0.00009 -3.14138 D115 3.14127 0.00000 -0.00026 0.00039 0.00013 3.14140 D116 -0.00004 0.00000 -0.00041 0.00051 0.00011 0.00007 D117 0.00049 -0.00001 0.00016 -0.00014 0.00002 0.00051 D118 -3.14138 0.00000 0.00031 -0.00027 0.00004 -3.14134 D119 -3.14087 -0.00001 -0.00002 -0.00038 -0.00040 -3.14127 D120 0.00044 -0.00001 0.00013 -0.00051 -0.00038 0.00006 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.181183 0.001800 NO RMS Displacement 0.029994 0.001200 NO Predicted change in Energy=-1.021191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 22:28:47 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.390923 -0.060020 0.037038 2 29 0 -1.594311 0.060104 5.705042 3 29 0 1.885460 -0.035857 4.499118 4 29 0 -2.099820 0.035727 3.272985 5 29 0 -0.145744 -1.301976 4.003163 6 29 0 1.780575 -1.316660 2.198580 7 29 0 -0.594371 -1.159042 1.555280 8 29 0 -0.652362 1.307116 1.545394 9 29 0 1.722500 1.146867 2.202419 10 29 0 -0.113090 1.334260 4.002958 11 7 0 0.541770 -0.024213 -1.876870 12 6 0 1.392067 0.009820 -2.940918 13 6 0 -0.798523 -0.038142 -2.118438 14 6 0 0.938178 0.032325 -4.268877 15 1 0 2.453741 0.019419 -2.710758 16 6 0 -1.329832 -0.017913 -3.417579 17 1 0 -1.442797 -0.065466 -1.244038 18 6 0 -0.447844 0.018292 -4.514166 19 1 0 1.655283 0.059904 -5.083524 20 1 0 -2.406177 -0.030195 -3.558129 21 1 0 -0.830317 0.034847 -5.531272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.407208 0.000000 3 Cu 4.489466 3.684056 0.000000 4 Cu 4.760862 2.484157 4.170250 0.000000 5 Cu 4.431021 2.617251 2.444344 2.478109 0.000000 6 Cu 2.530462 5.057728 2.635134 4.247442 2.639591 7 Cu 2.730256 4.439225 4.009649 2.577666 2.492755 8 Cu 2.884304 4.443532 4.119297 2.587689 3.620035 9 Cu 2.501078 4.944761 2.588478 4.121999 3.567891 10 Cu 4.464817 2.591250 2.473378 2.483172 2.636439 11 N 2.094131 7.877521 6.516046 5.788143 6.056413 12 C 2.978775 9.147328 7.456518 7.127871 7.232284 13 C 3.072496 7.864463 7.141136 5.546736 6.284696 14 C 4.330637 10.290449 8.819282 8.130752 8.448781 15 H 2.947249 9.338847 7.232449 7.519333 7.319846 16 C 4.397575 9.126788 8.544736 6.734940 7.623536 17 H 3.109848 6.951866 6.637922 4.565679 5.544765 18 C 4.909242 10.283401 9.310560 7.960468 8.624341 19 H 5.128785 11.267343 9.585885 9.161476 9.363028 20 H 5.229157 9.299119 9.128932 6.838298 7.993755 21 H 5.995748 11.262286 10.391784 8.895313 9.652005 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.465572 0.000000 8 Cu 3.637312 2.466859 0.000000 9 Cu 2.464214 3.332250 2.469278 0.000000 10 Cu 3.724127 3.526941 2.516182 2.578071 0.000000 11 N 4.451331 3.789235 3.861383 4.405241 6.070145 12 C 5.322117 5.052521 5.098006 5.277876 7.227521 13 C 5.188738 3.846336 3.905733 5.140974 6.310689 14 C 6.660135 6.139126 6.161222 6.613247 8.439399 15 H 5.132238 5.373903 5.424101 5.093639 7.306943 16 C 6.550010 5.154843 5.181291 6.500602 7.640236 17 H 4.879266 3.122806 3.207756 4.833934 5.590914 18 C 7.197841 6.184315 6.198481 7.148188 8.624687 19 H 7.412130 7.114808 7.129048 7.366884 9.344265 20 H 7.233505 5.541109 5.559695 7.184383 8.018106 21 H 8.270064 7.190290 7.192325 8.219699 9.649064 11 12 13 14 15 11 N 0.000000 12 C 1.362484 0.000000 13 C 1.361960 2.340397 0.000000 14 C 2.425291 1.403566 2.765046 0.000000 15 H 2.086362 1.086377 3.306263 2.173667 0.000000 16 C 2.424195 2.763460 1.403733 2.423035 3.849209 17 H 2.083430 3.304773 1.086467 3.850747 4.164310 18 C 2.817175 2.420838 2.421915 1.407630 3.416354 19 H 3.395529 2.159295 3.850001 1.085657 2.503835 20 H 3.393679 3.848274 2.158083 3.419617 4.933487 21 H 3.903943 3.413145 3.413762 2.172838 4.329038 16 17 18 19 20 16 C 0.000000 17 H 2.176994 0.000000 18 C 1.407734 3.419164 0.000000 19 H 3.419406 4.935126 2.179230 0.000000 20 H 1.085552 2.506863 2.179776 4.339401 0.000000 21 H 2.172555 4.331924 1.086768 2.525731 2.526036 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2746898 0.1017209 0.0901028 Leave Link 202 at Tue Jul 29 22:28:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3692.1427891915 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 22:29:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6827 LenP2D= 26549. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 301 301 301 301. Leave Link 302 at Tue Jul 29 22:29:27 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 22:29:38 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2354.14696159346 Leave Link 401 at Tue Jul 29 22:30:03 2008, MaxMem= 1009254400 cpu: 52.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07157813488 DIIS: error= 1.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07157813488 IErMin= 1 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.26D-03 MaxDP=3.21D-02 OVMax= 2.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.26D-04 CP: 9.98D-01 E= -2210.07292422204 Delta-E= -0.001346087169 Rises=F Damp=T DIIS: error= 9.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07292422204 IErMin= 2 ErrMin= 9.85D-04 ErrMax= 9.85D-04 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.85D-03 Coeff-Com: -0.945D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.936D+00 0.194D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.97D-04 MaxDP=1.85D-02 DE=-1.35D-03 OVMax= 7.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-04 CP: 9.97D-01 2.07D+00 E= -2210.07409556984 Delta-E= -0.001171347800 Rises=F Damp=F DIIS: error= 8.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07409556984 IErMin= 3 ErrMin= 8.99D-04 ErrMax= 8.99D-04 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.765D+00 0.149D+01 0.280D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D+00 0.371D+00 0.820D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=7.81D-03 DE=-1.17D-03 OVMax= 1.55D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 9.96D-01 2.15D+00 -8.86D-01 E= -2210.07241530640 Delta-E= 0.001680263440 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07409556984 IErMin= 3 ErrMin= 8.99D-04 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 4.11D-04 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.374D+00 0.721D+00 0.496D+00 0.158D+00 Coeff-En: 0.000D+00 0.000D+00 0.773D+00 0.227D+00 Coeff: -0.663D-01 0.128D+00 0.724D+00 0.215D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=4.05D-03 DE= 1.68D-03 OVMax= 1.02D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 9.96D-01 2.13D+00 1.06D-01 3.82D-01 E= -2210.07433646064 Delta-E= -0.001921154238 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07433646064 IErMin= 5 ErrMin= 4.94D-04 ErrMax= 4.94D-04 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: -0.467D-01 0.847D-01 0.491D+00 0.119D+00 0.352D+00 Coeff-En: 0.000D+00 0.000D+00 0.311D+00 0.000D+00 0.689D+00 Coeff: -0.464D-01 0.843D-01 0.490D+00 0.118D+00 0.354D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=2.01D-03 DE=-1.92D-03 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.97D-01 2.11D+00 4.56D-01 2.65D-01 5.18D-01 E= -2210.07444906059 Delta-E= -0.000112599952 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07444906059 IErMin= 6 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 1.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-01-0.105D+00 0.253D+00 0.572D-01 0.254D+00 0.487D+00 Coeff: 0.524D-01-0.105D+00 0.253D+00 0.572D-01 0.254D+00 0.487D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.30D-04 DE=-1.13D-04 OVMax= 6.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 9.97D-01 2.11D+00 4.49D-01 2.86D-01 5.42D-01 CP: 8.02D-01 E= -2210.07444968455 Delta-E= -0.000000623952 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07444968455 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-01-0.838D-01 0.104D+00 0.201D-01 0.131D+00 0.331D+00 Coeff-Com: 0.455D+00 Coeff: 0.426D-01-0.838D-01 0.104D+00 0.201D-01 0.131D+00 0.331D+00 Coeff: 0.455D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=6.10D-05 DE=-6.24D-07 OVMax= 2.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 9.97D-01 2.11D+00 4.54D-01 2.90D-01 5.64D-01 CP: 8.01D-01 8.75D-01 E= -2210.07444978475 Delta-E= -0.000000100206 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07444978475 IErMin= 8 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 9.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01-0.393D-01 0.223D-01 0.158D-02 0.449D-01 0.141D+00 Coeff-Com: 0.327D+00 0.482D+00 Coeff: 0.201D-01-0.393D-01 0.223D-01 0.158D-02 0.449D-01 0.141D+00 Coeff: 0.327D+00 0.482D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.60D-05 DE=-1.00D-07 OVMax= 1.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 9.97D-01 2.11D+00 4.58D-01 2.91D-01 5.81D-01 CP: 7.95D-01 9.20D-01 8.86D-01 E= -2210.07444980974 Delta-E= -0.000000024990 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07444980974 IErMin= 9 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.275D-02-0.116D-01-0.296D-02-0.761D-02 0.951D-03 Coeff-Com: 0.496D-01 0.282D+00 0.691D+00 Coeff: 0.149D-02-0.275D-02-0.116D-01-0.296D-02-0.761D-02 0.951D-03 Coeff: 0.496D-01 0.282D+00 0.691D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=1.54D-05 DE=-2.50D-08 OVMax= 1.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.84D-01 CP: 8.23D-01 9.76D-01 1.00D+00 9.03D-01 E= -2210.07444981476 Delta-E= -0.000000005019 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07444981476 IErMin=10 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.347D-02-0.118D-01-0.234D-02-0.122D-01-0.189D-01 Coeff-Com: -0.110D-01 0.138D+00 0.527D+00 0.390D+00 Coeff: -0.171D-02 0.347D-02-0.118D-01-0.234D-02-0.122D-01-0.189D-01 Coeff: -0.110D-01 0.138D+00 0.527D+00 0.390D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=6.32D-06 DE=-5.02D-09 OVMax= 4.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.84D-01 CP: 8.28D-01 9.93D-01 1.04D+00 9.63D-01 7.35D-01 E= -2210.07444981619 Delta-E= -0.000000001424 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07444981619 IErMin=11 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.363D-02-0.515D-02-0.775D-03-0.693D-02-0.163D-01 Coeff-Com: -0.266D-01 0.110D-01 0.201D+00 0.288D+00 0.553D+00 Coeff: -0.184D-02 0.363D-02-0.515D-02-0.775D-03-0.693D-02-0.163D-01 Coeff: -0.266D-01 0.110D-01 0.201D+00 0.288D+00 0.553D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.06D-06 DE=-1.42D-09 OVMax= 2.16D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.01D-08 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.85D-01 CP: 8.30D-01 1.01D+00 1.07D+00 9.93D-01 8.22D-01 CP: 7.39D-01 E= -2210.07444981642 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07444981642 IErMin=12 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.191D-02-0.148D-02-0.936D-04-0.275D-02-0.820D-02 Coeff-Com: -0.170D-01-0.185D-01 0.582D-01 0.132D+00 0.384D+00 0.473D+00 Coeff: -0.975D-03 0.191D-02-0.148D-02-0.936D-04-0.275D-02-0.820D-02 Coeff: -0.170D-01-0.185D-01 0.582D-01 0.132D+00 0.384D+00 0.473D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.26D-06 DE=-2.34D-10 OVMax= 7.03D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.85D-01 CP: 8.30D-01 1.01D+00 1.07D+00 1.01D+00 8.17D-01 CP: 8.20D-01 9.04D-01 E= -2210.07444981651 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07444981651 IErMin=13 ErrMin= 7.35D-08 ErrMax= 7.35D-08 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.496D-03 0.111D-03 0.121D-03-0.413D-03-0.186D-02 Coeff-Com: -0.629D-02-0.156D-01-0.124D-02 0.318D-01 0.155D+00 0.303D+00 Coeff-Com: 0.535D+00 Coeff: -0.256D-03 0.496D-03 0.111D-03 0.121D-03-0.413D-03-0.186D-02 Coeff: -0.629D-02-0.156D-01-0.124D-02 0.318D-01 0.155D+00 0.303D+00 Coeff: 0.535D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.10D-07 DE=-9.46D-11 OVMax= 3.23D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.85D-01 CP: 8.30D-01 1.01D+00 1.08D+00 1.02D+00 8.19D-01 CP: 8.19D-01 9.80D-01 8.69D-01 E= -2210.07444981646 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.07444981651 IErMin=14 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 5.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.108D-03 0.387D-03 0.107D-03 0.286D-03 0.653D-03 Coeff-Com: -0.101D-02-0.448D-02-0.115D-01-0.888D-02 0.301D-02 0.734D-01 Coeff-Com: 0.416D+00 0.533D+00 Coeff: 0.535D-04-0.108D-03 0.387D-03 0.107D-03 0.286D-03 0.653D-03 Coeff: -0.101D-02-0.448D-02-0.115D-01-0.888D-02 0.301D-02 0.734D-01 Coeff: 0.416D+00 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.85D-07 DE= 5.64D-11 OVMax= 1.52D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 9.97D-01 2.11D+00 4.58D-01 2.92D-01 5.85D-01 CP: 8.30D-01 1.01D+00 1.08D+00 1.03D+00 8.33D-01 CP: 8.39D-01 9.90D-01 9.36D-01 7.63D-01 E= -2210.07444981654 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.07444981654 IErMin=15 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-04-0.141D-03 0.240D-03 0.536D-04 0.245D-03 0.748D-03 Coeff-Com: -0.390D-05-0.858D-03-0.891D-02-0.107D-01-0.197D-01 0.331D-02 Coeff-Com: 0.210D+00 0.356D+00 0.470D+00 Coeff: 0.709D-04-0.141D-03 0.240D-03 0.536D-04 0.245D-03 0.748D-03 Coeff: -0.390D-05-0.858D-03-0.891D-02-0.107D-01-0.197D-01 0.331D-02 Coeff: 0.210D+00 0.356D+00 0.470D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.28D-07 DE=-8.64D-11 OVMax= 4.79D-07 SCF Done: E(RB+HF-LYP) = -2210.07444982 A.U. after 15 cycles Convg = 0.5228D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521224429045D+03 PE=-1.276785194708D+04 EE= 5.344410279024D+03 Leave Link 502 at Tue Jul 29 22:40:20 2008, MaxMem= 1009254400 cpu: 2402.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6827 LenP2D= 26549. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 22:40:42 2008, MaxMem= 1009254400 cpu: 44.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:40:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 22:43:35 2008, MaxMem= 1009254400 cpu: 593.2 (Enter /share/apps//g03/l716.exe) Dipole =-1.31341296D-01 3.57734455D-03-3.31929037D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005815764 -0.000426134 0.000544395 2 29 -0.001029109 0.000385132 -0.003204640 3 29 0.002826448 0.000228384 -0.002324724 4 29 0.001843092 -0.000311771 -0.001501707 5 29 0.000592532 0.000956117 0.000744122 6 29 -0.002031953 0.004199915 0.000040725 7 29 0.000127617 0.001974906 0.002072125 8 29 -0.000292633 -0.001212766 0.001920113 9 29 -0.001538178 -0.003829148 0.000023823 10 29 0.000531052 -0.001862603 0.001237689 11 7 0.004832694 -0.000141563 -0.001188481 12 6 0.000362034 0.000089493 -0.000158240 13 6 -0.000383736 -0.000024173 0.002228007 14 6 0.000091433 -0.000009056 -0.000123919 15 1 -0.000289656 -0.000016706 0.000031338 16 6 0.000065701 0.000007307 -0.000162212 17 1 0.000244035 0.000017935 -0.000327955 18 6 -0.000290393 -0.000017167 -0.000169601 19 1 -0.000056739 -0.000016014 0.000145179 20 1 0.000127727 0.000004142 -0.000001271 21 1 0.000083796 0.000003770 0.000175232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815764 RMS 0.001567982 Leave Link 716 at Tue Jul 29 22:43:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002885612 RMS 0.000504409 Search for a local minimum. Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Trust test= 1.38D+00 RLast= 6.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00362 0.01331 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02177 0.02208 Eigenvalues --- 0.02347 0.03050 0.03567 0.03822 0.05553 Eigenvalues --- 0.06264 0.06669 0.06945 0.07019 0.07269 Eigenvalues --- 0.07351 0.07796 0.07905 0.08153 0.08390 Eigenvalues --- 0.08779 0.09111 0.09332 0.09540 0.10172 Eigenvalues --- 0.10458 0.10726 0.11654 0.12022 0.12382 Eigenvalues --- 0.12785 0.13954 0.16000 0.16001 0.16004 Eigenvalues --- 0.16137 0.17956 0.22017 0.22828 0.24365 Eigenvalues --- 0.24679 0.33178 0.33640 0.33968 0.34039 Eigenvalues --- 0.36587 0.41024 0.44321 0.45657 0.46019 Eigenvalues --- 0.54813 0.847981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.63697906D-04. Quartic linear search produced a step of 0.69650. Iteration 1 RMS(Cart)= 0.04368465 RMS(Int)= 0.00464598 Iteration 2 RMS(Cart)= 0.00282373 RMS(Int)= 0.00170345 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00170342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78188 -0.00074 -0.01085 -0.01493 -0.02443 4.75745 R2 5.15944 -0.00011 0.03036 -0.00245 0.02845 5.18788 R3 5.45054 0.00012 0.05532 -0.00510 0.05126 5.50181 R4 4.72635 -0.00046 -0.01058 -0.00758 -0.01755 4.70880 R5 3.95733 -0.00236 0.00179 -0.01575 -0.01396 3.94338 R6 6.96186 0.00076 0.27246 0.01197 0.27749 7.23934 R7 4.69438 -0.00099 -0.05475 -0.02069 -0.06921 4.62517 R8 4.94589 -0.00092 0.06923 0.00885 0.08081 5.02670 R9 4.89675 -0.00120 0.06762 0.00564 0.07630 4.97305 R10 4.61914 0.00020 -0.00290 0.00020 -0.00055 4.61859 R11 4.97968 -0.00121 -0.00367 -0.02687 -0.03267 4.94702 R12 4.89151 -0.00115 -0.00958 -0.02309 -0.03488 4.85663 R13 4.67401 -0.00008 0.00587 -0.00454 0.00354 4.67754 R14 4.68295 -0.00033 -0.01116 -0.00894 -0.02311 4.65984 R15 4.87108 -0.00130 -0.00626 -0.02429 -0.02831 4.84278 R16 4.89002 -0.00115 0.00374 -0.01985 -0.01433 4.87569 R17 4.69252 -0.00026 -0.01171 -0.00784 -0.02307 4.66945 R18 4.98810 -0.00084 0.01659 -0.01688 0.00008 4.98819 R19 4.71062 -0.00062 0.02892 0.00784 0.03340 4.74403 R20 4.65926 -0.00069 0.01271 -0.00894 0.00776 4.66702 R21 4.65669 -0.00289 0.04148 -0.01572 0.02330 4.67999 R22 4.66169 -0.00136 0.02239 -0.01069 0.00953 4.67122 R23 4.66626 -0.00037 0.01912 -0.00363 0.01857 4.68483 R24 4.75490 -0.00044 0.02893 0.00576 0.03324 4.78814 R25 4.87185 -0.00065 0.01236 -0.00612 0.00550 4.87735 R26 2.57472 -0.00008 -0.00092 -0.00279 -0.00371 2.57101 R27 2.57373 -0.00041 -0.00282 -0.00349 -0.00631 2.56742 R28 2.65236 -0.00002 0.00068 0.00083 0.00151 2.65386 R29 2.05296 -0.00028 0.00096 0.00018 0.00114 2.05409 R30 2.65267 0.00012 0.00111 0.00153 0.00264 2.65531 R31 2.05313 -0.00041 0.00094 -0.00005 0.00089 2.05401 R32 2.66003 0.00025 -0.00031 0.00019 -0.00012 2.65992 R33 2.05159 -0.00015 0.00028 -0.00008 0.00021 2.05180 R34 2.66023 0.00010 -0.00074 -0.00056 -0.00130 2.65893 R35 2.05140 -0.00013 0.00031 -0.00004 0.00027 2.05167 R36 2.05369 -0.00019 0.00087 0.00046 0.00133 2.05503 A1 1.46838 -0.00040 0.00521 -0.00282 0.00233 1.47071 A2 2.58987 0.00048 -0.01326 0.01500 -0.00130 2.58857 A3 1.37882 -0.00040 -0.00018 0.00078 0.00027 1.37909 A4 1.79287 0.00075 -0.00068 0.04141 0.03980 1.83267 A5 1.75441 0.00073 0.00632 0.04497 0.05100 1.80541 A6 2.56216 0.00050 0.00427 0.02467 0.02827 2.59044 A7 1.44192 0.00013 -0.03237 -0.00866 -0.04061 1.40132 A8 1.06146 -0.00013 -0.04486 0.00630 -0.03992 1.02154 A9 1.83469 -0.00045 -0.02250 -0.00291 -0.02482 1.80987 A10 1.79166 -0.00044 -0.02372 -0.00069 -0.02401 1.76765 A11 1.57513 -0.00038 -0.00387 0.00680 0.00096 1.57609 A12 1.13159 -0.00043 -0.03010 0.00929 -0.02417 1.10742 A13 1.63279 -0.00040 -0.00184 0.00393 0.00059 1.63338 A14 2.13898 0.00000 0.03846 0.01218 0.04937 2.18835 A15 2.13527 -0.00007 0.03423 0.00989 0.04243 2.17770 A16 1.59165 -0.00007 0.00112 0.00988 0.00914 1.60079 A17 1.12051 -0.00033 -0.02610 0.01083 -0.01742 1.10309 A18 1.54180 -0.00013 -0.00257 0.01037 0.00618 1.54798 A19 2.58937 -0.00007 0.05097 -0.00829 0.03921 2.62858 A20 2.10493 -0.00028 -0.02036 -0.01086 -0.03066 2.07427 A21 2.02132 0.00032 0.02791 -0.01153 0.01858 2.03990 A22 1.89558 0.00000 0.00091 -0.00696 -0.00521 1.89036 A23 1.95737 -0.00018 0.00454 -0.01005 -0.00309 1.95428 A24 2.10656 0.00057 -0.00970 0.00213 -0.00823 2.09834 A25 2.05879 0.00035 0.00143 0.00997 0.00885 2.06763 A26 1.80807 0.00039 0.00566 0.00539 0.01107 1.81914 A27 1.54697 0.00017 -0.01823 0.00839 -0.01106 1.53591 A28 1.48448 0.00016 -0.00681 0.00392 -0.00321 1.48127 A29 2.22517 0.00030 0.00306 -0.00180 0.00155 2.22672 A30 2.02449 0.00006 -0.01624 -0.00253 -0.01925 2.00524 A31 2.00240 0.00008 0.00458 -0.00798 -0.00373 1.99868 A32 1.63633 0.00004 -0.01227 0.00448 -0.00857 1.62776 A33 1.65851 -0.00012 0.00852 -0.00286 0.00580 1.66431 A34 2.10890 0.00011 -0.00935 -0.00250 -0.01139 2.09751 A35 1.94341 -0.00004 -0.02100 -0.00059 -0.02220 1.92121 A36 1.90546 0.00001 -0.00302 -0.00511 -0.00854 1.89692 A37 1.48213 -0.00021 -0.00427 0.00188 -0.00262 1.47950 A38 1.57263 -0.00009 -0.01757 0.00491 -0.01350 1.55912 A39 2.16042 0.00048 -0.00801 -0.00183 -0.01023 2.15019 A40 2.14760 0.00027 0.00428 0.00464 0.00708 2.15468 A41 1.90317 0.00036 0.01180 0.00129 0.01368 1.91685 A42 1.65804 0.00017 0.00256 -0.00293 0.00005 1.65809 A43 1.66146 0.00010 -0.01388 0.00175 -0.01269 1.64877 A44 2.11033 -0.00025 -0.02034 -0.00949 -0.02999 2.08034 A45 2.54992 0.00005 0.04561 -0.00532 0.03664 2.58656 A46 1.99959 0.00039 0.02462 -0.01008 0.01666 2.01626 A47 1.94242 0.00007 0.00435 -0.00730 -0.00245 1.93997 A48 1.90322 -0.00017 0.00341 -0.00796 -0.00234 1.90088 A49 2.05005 0.00171 -0.01236 0.00821 -0.00414 2.04591 A50 2.16635 -0.00254 0.01218 -0.01117 0.00101 2.16736 A51 2.06677 0.00083 0.00018 0.00296 0.00314 2.06991 A52 2.13824 -0.00041 0.00053 -0.00100 -0.00047 2.13777 A53 2.03158 0.00011 0.00159 0.00214 0.00373 2.03532 A54 2.11336 0.00030 -0.00212 -0.00114 -0.00326 2.11010 A55 2.13706 -0.00052 0.00036 -0.00099 -0.00063 2.13643 A56 2.02759 0.00026 0.00105 0.00268 0.00373 2.03132 A57 2.11854 0.00026 -0.00141 -0.00169 -0.00310 2.11543 A58 2.07502 -0.00007 -0.00108 -0.00103 -0.00211 2.07291 A59 2.09065 -0.00002 0.00050 0.00052 0.00102 2.09167 A60 2.11751 0.00009 0.00058 0.00051 0.00109 2.11860 A61 2.07620 0.00007 -0.00059 -0.00102 -0.00161 2.07459 A62 2.08857 -0.00002 0.00024 0.00080 0.00105 2.08962 A63 2.11841 -0.00006 0.00034 0.00022 0.00056 2.11897 A64 2.07308 0.00010 0.00060 0.00108 0.00168 2.07476 A65 2.10536 -0.00007 -0.00035 -0.00060 -0.00096 2.10441 A66 2.10474 -0.00003 -0.00025 -0.00047 -0.00072 2.10402 D1 -0.78258 -0.00043 -0.02437 -0.00717 -0.03137 -0.81394 D2 0.33705 0.00020 -0.02909 0.00305 -0.02651 0.31054 D3 -2.53760 -0.00127 -0.04300 -0.09180 -0.13314 -2.67074 D4 -1.41798 -0.00064 -0.04772 -0.08158 -0.12828 -1.54626 D5 0.67708 0.00031 -0.01610 -0.00959 -0.02587 0.65121 D6 -0.52666 0.00001 -0.00014 -0.00755 -0.00649 -0.53315 D7 -1.87283 -0.00015 -0.02047 -0.03446 -0.05599 -1.92882 D8 -3.07658 -0.00044 -0.00451 -0.03242 -0.03660 -3.11318 D9 -0.65818 -0.00031 0.01549 0.00662 0.02190 -0.63628 D10 0.47309 -0.00016 -0.00383 0.00584 0.00120 0.47429 D11 1.93176 0.00019 0.00346 0.02619 0.02890 1.96066 D12 3.06304 0.00033 -0.01587 0.02541 0.00820 3.07124 D13 0.87104 0.00051 0.02978 0.00465 0.03466 0.90570 D14 -0.35050 -0.00007 0.02984 0.00042 0.03075 -0.31975 D15 2.55482 0.00126 0.02818 0.08092 0.11065 2.66547 D16 1.33328 0.00068 0.02824 0.07669 0.10674 1.44003 D17 -1.99329 0.00064 0.00989 0.06971 0.07899 -1.91431 D18 1.14362 0.00067 0.00958 0.07050 0.07946 1.22309 D19 -2.73965 -0.00011 -0.00925 0.00298 -0.00519 -2.74484 D20 0.39727 -0.00008 -0.00956 0.00377 -0.00471 0.39255 D21 2.61557 0.00004 -0.00658 -0.00449 -0.01032 2.60526 D22 -0.53070 0.00007 -0.00689 -0.00370 -0.00984 -0.54054 D23 1.98491 -0.00062 -0.00879 -0.06673 -0.07674 1.90817 D24 -1.16137 -0.00059 -0.00909 -0.06595 -0.07626 -1.23763 D25 -0.51317 0.00032 -0.00221 0.00035 -0.00265 -0.51581 D26 0.50069 -0.00023 0.00237 0.00184 0.00425 0.50494 D27 0.54981 -0.00012 0.01214 0.00595 0.01999 0.56980 D28 -0.65331 -0.00004 -0.02374 -0.00673 -0.03233 -0.68563 D29 0.20541 -0.00072 -0.07937 -0.01978 -0.10291 0.10251 D30 -1.12779 -0.00028 -0.06176 0.00015 -0.05595 -1.18374 D31 1.19975 0.00038 0.06747 -0.00096 0.06066 1.26040 D32 -0.15215 0.00065 0.07856 0.01515 0.09602 -0.05613 D33 -0.89995 0.00017 0.02573 0.00606 0.03153 -0.86843 D34 0.28223 0.00000 0.02663 -0.00518 0.02280 0.30503 D35 0.10687 0.00026 0.02317 0.00745 0.02978 0.13665 D36 1.28905 0.00009 0.02407 -0.00379 0.02106 1.31011 D37 1.55643 0.00009 0.01365 0.00635 0.01957 1.57600 D38 0.33100 -0.00035 0.00201 0.00018 0.00288 0.33388 D39 0.79256 0.00053 0.03919 0.00530 0.04476 0.83731 D40 -0.43287 0.00009 0.02754 -0.00087 0.02807 -0.40480 D41 -1.63117 -0.00013 -0.01620 -0.00275 -0.01869 -1.64986 D42 -0.24616 0.00039 0.00571 -0.00191 0.00348 -0.24268 D43 -0.86646 -0.00049 -0.04161 -0.00045 -0.04284 -0.90929 D44 0.51856 0.00004 -0.01970 0.00040 -0.02066 0.49789 D45 -0.10557 -0.00026 -0.02274 -0.00744 -0.02922 -0.13478 D46 -1.29771 -0.00016 -0.02854 0.00268 -0.02655 -1.32426 D47 0.89412 -0.00025 -0.02686 -0.00677 -0.03348 0.86065 D48 -0.29802 -0.00015 -0.03267 0.00335 -0.03081 -0.32883 D49 0.85157 -0.00025 -0.02411 -0.00388 -0.02775 0.82382 D50 -0.35030 -0.00004 -0.02946 0.00744 -0.02205 -0.37236 D51 -0.10702 -0.00026 -0.02338 -0.00744 -0.03018 -0.13719 D52 -1.30889 -0.00004 -0.02873 0.00388 -0.02448 -1.33337 D53 -1.66811 -0.00004 -0.01297 0.00139 -0.01230 -1.68040 D54 -0.48879 -0.00006 -0.01940 -0.00701 -0.02737 -0.51616 D55 -0.69103 -0.00032 -0.00056 0.01045 0.01019 -0.68084 D56 0.48829 -0.00034 -0.00700 0.00204 -0.00489 0.48340 D57 1.70671 0.00018 0.02473 0.00370 0.02990 1.73661 D58 0.65821 0.00028 0.04002 0.00724 0.04867 0.70688 D59 0.67342 0.00028 0.00445 -0.00756 -0.00330 0.67013 D60 -0.37507 0.00038 0.01974 -0.00402 0.01547 -0.35960 D61 0.10468 0.00026 0.02258 0.00749 0.02920 0.13388 D62 1.26912 0.00007 0.02307 -0.00188 0.02045 1.28957 D63 -0.87468 0.00022 0.01830 0.00337 0.02147 -0.85322 D64 0.28976 0.00003 0.01879 -0.00600 0.01272 0.30248 D65 -1.15448 0.00024 0.08448 0.01449 0.10502 -1.04946 D66 -0.19933 0.00059 0.06488 0.01833 0.08893 -0.11039 D67 -0.01875 -0.00020 0.04323 -0.00890 0.03500 0.01625 D68 0.93640 0.00016 0.02363 -0.00506 0.01892 0.95531 D69 2.01352 0.00039 0.05419 0.00156 0.05200 2.06552 D70 0.85435 0.00014 0.05108 -0.00151 0.04557 0.89992 D71 0.16853 0.00003 -0.02154 0.01008 -0.01299 0.15554 D72 -0.99064 -0.00022 -0.02464 0.00701 -0.01942 -1.01006 D73 -0.04008 0.00018 -0.01281 -0.00065 -0.01439 -0.05447 D74 1.02566 0.00017 -0.01044 -0.00119 -0.01207 1.01359 D75 -1.06034 0.00001 -0.00249 -0.00037 -0.00334 -1.06368 D76 0.00541 0.00000 -0.00012 -0.00091 -0.00103 0.00438 D77 -1.02350 -0.00002 -0.00472 -0.00343 -0.00702 -1.03052 D78 0.02402 0.00001 -0.00181 -0.00090 -0.00242 0.02160 D79 -0.00540 0.00000 0.00012 0.00092 0.00104 -0.00437 D80 1.04212 0.00003 0.00303 0.00345 0.00564 1.04776 D81 1.12082 -0.00003 -0.00165 -0.00303 -0.00501 1.11581 D82 0.03627 0.00002 -0.00006 -0.00079 -0.00092 0.03535 D83 -0.00540 0.00000 0.00010 0.00092 0.00102 -0.00438 D84 -1.08995 0.00006 0.00169 0.00316 0.00511 -1.08484 D85 -0.09488 -0.00036 -0.00149 0.00216 0.00142 -0.09347 D86 1.00354 -0.00011 -0.00628 -0.00062 -0.00621 0.99733 D87 -1.09302 -0.00025 0.00466 0.00186 0.00659 -1.08643 D88 0.00540 0.00000 -0.00013 -0.00091 -0.00104 0.00436 D89 -1.99426 -0.00038 -0.04913 -0.00016 -0.04545 -2.03971 D90 -0.11290 0.00020 0.02817 -0.00697 0.02219 -0.09071 D91 -0.97463 -0.00032 -0.05570 0.00346 -0.04793 -1.02256 D92 0.90673 0.00026 0.02160 -0.00335 0.01971 0.92644 D93 1.13581 -0.00029 -0.08225 -0.01320 -0.10022 1.03559 D94 0.06018 0.00009 -0.03742 0.00542 -0.03279 0.02739 D95 0.10792 -0.00057 -0.06374 -0.01215 -0.08069 0.02723 D96 -0.96771 -0.00019 -0.01890 0.00647 -0.01326 -0.98097 D97 3.13840 0.00000 -0.00047 0.00016 -0.00031 3.13809 D98 -0.00376 0.00001 -0.00048 0.00075 0.00028 -0.00348 D99 0.00121 -0.00002 -0.00021 -0.00054 -0.00075 0.00046 D100 -3.14094 0.00000 -0.00022 0.00006 -0.00017 -3.14111 D101 -3.13758 -0.00002 0.00065 -0.00063 0.00002 -3.13756 D102 0.00459 -0.00001 0.00123 -0.00035 0.00088 0.00547 D103 -0.00071 0.00001 0.00031 0.00018 0.00049 -0.00023 D104 3.14146 0.00002 0.00089 0.00045 0.00134 -3.14038 D105 -0.00083 0.00001 0.00002 0.00051 0.00052 -0.00031 D106 3.14090 0.00001 0.00001 0.00020 0.00021 3.14111 D107 3.14134 0.00000 0.00003 -0.00012 -0.00009 3.14126 D108 -0.00011 0.00000 0.00002 -0.00042 -0.00040 -0.00051 D109 -0.00014 0.00000 -0.00021 0.00021 0.00000 -0.00014 D110 -3.14154 0.00000 0.00007 0.00019 0.00026 -3.14128 D111 3.14084 -0.00001 -0.00082 -0.00008 -0.00090 3.13995 D112 -0.00056 0.00000 -0.00054 -0.00010 -0.00064 -0.00120 D113 -0.00005 0.00000 0.00008 -0.00009 -0.00002 -0.00007 D114 -3.14138 -0.00001 0.00006 -0.00003 0.00003 -3.14135 D115 3.14140 0.00000 0.00009 0.00021 0.00030 -3.14149 D116 0.00007 -0.00001 0.00007 0.00028 0.00035 0.00042 D117 0.00051 -0.00001 0.00001 -0.00025 -0.00023 0.00028 D118 -3.14134 0.00000 0.00003 -0.00031 -0.00028 3.14156 D119 -3.14127 -0.00001 -0.00028 -0.00022 -0.00050 3.14142 D120 0.00006 0.00000 -0.00026 -0.00028 -0.00055 -0.00049 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.222841 0.001800 NO RMS Displacement 0.043412 0.001200 NO Predicted change in Energy=-8.739469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 22:44:10 2008, MaxMem= 1009254400 cpu: 16.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.306272 -0.044276 0.033505 2 29 0 -1.601377 0.053971 5.792970 3 29 0 1.979070 -0.056770 4.435067 4 29 0 -2.070905 0.046307 3.390907 5 29 0 -0.100444 -1.281751 4.049778 6 29 0 1.739299 -1.324751 2.157379 7 29 0 -0.660849 -1.135642 1.607062 8 29 0 -0.706773 1.335797 1.620793 9 29 0 1.700482 1.151345 2.183880 10 29 0 -0.055476 1.304717 4.069231 11 7 0 0.505376 -0.019803 -1.893272 12 6 0 1.383486 0.016538 -2.931835 13 6 0 -0.825159 -0.042552 -2.167149 14 6 0 0.965777 0.031883 -4.272551 15 1 0 2.439804 0.033458 -2.676041 16 6 0 -1.323975 -0.029632 -3.480694 17 1 0 -1.494181 -0.070194 -1.310950 18 6 0 -0.413426 0.008419 -4.552716 19 1 0 1.704004 0.061512 -5.068182 20 1 0 -2.396292 -0.048591 -3.649556 21 1 0 -0.769402 0.019211 -5.580219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.452559 0.000000 3 Cu 4.452703 3.830896 0.000000 4 Cu 4.762949 2.447534 4.183682 0.000000 5 Cu 4.431777 2.660013 2.444055 2.465880 0.000000 6 Cu 2.517533 5.126257 2.617848 4.233090 2.639635 7 Cu 2.745310 4.452145 4.016310 2.562687 2.510431 8 Cu 2.911432 4.455385 4.131966 2.580106 3.622039 9 Cu 2.491791 5.013186 2.570019 4.111129 3.555962 10 Cu 4.467799 2.631625 2.475250 2.470966 2.586932 11 N 2.086744 7.970079 6.497770 5.879128 6.105684 12 C 2.966968 9.221336 7.391302 7.204914 7.254690 13 C 3.063638 7.998458 7.173086 5.696646 6.380518 14 C 4.320169 10.387757 8.766826 8.243194 8.492563 15 H 2.938124 9.383800 7.126589 7.560061 7.308849 16 C 4.389534 9.278188 8.577302 6.912494 7.731290 17 H 3.106568 7.105813 6.714191 4.738528 5.669901 18 C 4.898322 10.413766 9.300996 8.114791 8.704332 19 H 5.118261 11.352983 9.507965 9.263173 9.391357 20 H 5.222446 9.476482 9.192660 7.048618 8.128429 21 H 5.985511 11.403632 10.385847 9.065084 9.740475 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.469680 0.000000 8 Cu 3.653726 2.471904 0.000000 9 Cu 2.476542 3.337500 2.479106 0.000000 10 Cu 3.713556 3.519105 2.533773 2.580981 0.000000 11 N 4.430940 3.854545 3.956717 4.407157 6.133543 12 C 5.275013 5.109639 5.180353 5.249649 7.262572 13 C 5.188644 3.932749 4.032662 5.170658 6.426507 14 C 6.616858 6.211190 6.263316 6.593822 8.499906 15 H 5.069260 5.415331 5.482683 5.041339 7.303508 16 C 6.545903 5.248643 5.317001 6.529122 7.771161 17 H 4.904958 3.216274 3.345435 4.889975 5.736428 18 C 7.171956 6.270005 6.321408 7.152385 8.726196 19 H 7.357426 7.182242 7.223437 7.333495 9.387953 20 H 7.242389 5.641408 5.705049 7.228581 8.178664 21 H 8.244407 7.280280 7.320648 8.225769 9.760846 11 12 13 14 15 11 N 0.000000 12 C 1.360519 0.000000 13 C 1.358620 2.338023 0.000000 14 C 2.423966 1.404363 2.765088 0.000000 15 H 2.087481 1.086979 3.305258 2.172925 0.000000 16 C 2.422092 2.762919 1.405128 2.423590 3.849348 17 H 2.083234 3.303900 1.086936 3.851350 4.165387 18 C 2.813830 2.419962 2.421374 1.407567 3.415180 19 H 3.394610 2.160725 3.850129 1.085765 2.502904 20 H 3.391908 3.847868 2.160098 3.420250 4.933790 21 H 3.901302 3.413044 3.414084 2.172786 4.328216 16 17 18 19 20 16 C 0.000000 17 H 2.176788 0.000000 18 C 1.407046 3.418078 0.000000 19 H 3.420100 4.935841 2.179917 0.000000 20 H 1.085697 2.506662 2.179611 4.340167 0.000000 21 H 2.172083 4.331276 1.087473 2.526204 2.525634 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2757410 0.1002729 0.0889204 Leave Link 202 at Tue Jul 29 22:44:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3683.4580363711 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 22:44:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6826 LenP2D= 26495. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 301 301 301 301. Leave Link 302 at Tue Jul 29 22:44:49 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 22:45:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2351.04331481980 Leave Link 401 at Tue Jul 29 22:45:24 2008, MaxMem= 1009254400 cpu: 52.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07142254216 DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07142254216 IErMin= 1 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.06D-03 MaxDP=2.56D-02 OVMax= 1.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.28D-04 CP: 9.99D-01 E= -2210.07340223391 Delta-E= -0.001979691756 Rises=F Damp=T DIIS: error= 1.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07340223391 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 6.17D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.992D+00 0.199D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.09D-04 MaxDP=1.46D-02 DE=-1.98D-03 OVMax= 3.72D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 9.98D-01 2.12D+00 E= -2210.07538298279 Delta-E= -0.001980748880 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07538298279 IErMin= 3 ErrMin= 5.71D-04 ErrMax= 5.71D-04 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 6.17D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: -0.748D+00 0.144D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.743D+00 0.143D+01 0.309D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.72D-05 MaxDP=2.60D-03 DE=-1.98D-03 OVMax= 2.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.47D-05 CP: 9.98D-01 2.13D+00 4.57D-01 E= -2210.07559404406 Delta-E= -0.000211061265 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07559404406 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.344D+00 0.660D+00 0.183D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.344D+00 0.659D+00 0.183D+00 0.502D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=5.51D-04 DE=-2.11D-04 OVMax= 7.66D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 9.98D-01 2.13D+00 4.98D-01 7.35D-01 E= -2210.07560024879 Delta-E= -0.000006204731 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07560024879 IErMin= 5 ErrMin= 7.46D-05 ErrMax= 7.46D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 7.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.469D-01 0.349D-01 0.345D+00 0.599D+00 Coeff: -0.257D-01 0.469D-01 0.349D-01 0.345D+00 0.599D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=3.34D-04 DE=-6.20D-06 OVMax= 4.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 9.98D-01 2.13D+00 4.89D-01 7.92D-01 8.92D-01 E= -2210.07560146387 Delta-E= -0.000001215079 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07560146387 IErMin= 6 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.495D-01 0.145D-03 0.179D+00 0.431D+00 0.415D+00 Coeff: 0.250D-01-0.495D-01 0.145D-03 0.179D+00 0.431D+00 0.415D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.73D-04 DE=-1.22D-06 OVMax= 2.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 9.98D-01 2.13D+00 4.98D-01 8.32D-01 8.71D-01 CP: 5.46D-01 E= -2210.07560190207 Delta-E= -0.000000438203 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07560190207 IErMin= 7 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 4.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.412D-01-0.422D-02 0.829D-01 0.231D+00 0.273D+00 Coeff-Com: 0.437D+00 Coeff: 0.210D-01-0.412D-01-0.422D-02 0.829D-01 0.231D+00 0.273D+00 Coeff: 0.437D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=4.29D-05 DE=-4.38D-07 OVMax= 7.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.98D-01 2.13D+00 5.01D-01 8.37D-01 8.70D-01 CP: 5.80D-01 6.99D-01 E= -2210.07560193168 Delta-E= -0.000000029613 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07560193168 IErMin= 8 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.206D-01-0.347D-02 0.209D-01 0.766D-01 0.119D+00 Coeff-Com: 0.339D+00 0.458D+00 Coeff: 0.106D-01-0.206D-01-0.347D-02 0.209D-01 0.766D-01 0.119D+00 Coeff: 0.339D+00 0.458D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=1.65D-05 DE=-2.96D-08 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 9.98D-01 2.13D+00 5.03D-01 8.40D-01 8.77D-01 CP: 5.74D-01 7.50D-01 7.14D-01 E= -2210.07560194000 Delta-E= -0.000000008319 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07560194000 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.575D-02-0.167D-02-0.200D-02 0.547D-02 0.260D-01 Coeff-Com: 0.139D+00 0.317D+00 0.519D+00 Coeff: 0.299D-02-0.575D-02-0.167D-02-0.200D-02 0.547D-02 0.260D-01 Coeff: 0.139D+00 0.317D+00 0.519D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=7.67D-06 DE=-8.32D-09 OVMax= 2.56D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 9.98D-01 2.13D+00 5.02D-01 8.40D-01 8.86D-01 CP: 5.83D-01 7.48D-01 8.06D-01 8.26D-01 E= -2210.07560194152 Delta-E= -0.000000001518 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07560194152 IErMin=10 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04 0.121D-04-0.619D-03-0.532D-02-0.114D-01-0.420D-02 Coeff-Com: 0.292D-01 0.126D+00 0.384D+00 0.482D+00 Coeff: 0.188D-04 0.121D-04-0.619D-03-0.532D-02-0.114D-01-0.420D-02 Coeff: 0.292D-01 0.126D+00 0.384D+00 0.482D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=4.10D-06 DE=-1.52D-09 OVMax= 1.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 9.98D-01 2.13D+00 5.02D-01 8.41D-01 8.85D-01 CP: 5.88D-01 7.69D-01 7.84D-01 8.95D-01 7.46D-01 E= -2210.07560194180 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07560194180 IErMin=11 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.980D-03-0.145D-03-0.304D-02-0.870D-02-0.726D-02 Coeff-Com: -0.477D-02 0.342D-01 0.168D+00 0.335D+00 0.487D+00 Coeff: -0.492D-03 0.980D-03-0.145D-03-0.304D-02-0.870D-02-0.726D-02 Coeff: -0.477D-02 0.342D-01 0.168D+00 0.335D+00 0.487D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=3.30D-06 DE=-2.85D-10 OVMax= 8.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 9.98D-01 2.13D+00 5.02D-01 8.41D-01 8.85D-01 CP: 5.88D-01 7.75D-01 8.03D-01 9.08D-01 8.03D-01 CP: 6.19D-01 E= -2210.07560194197 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07560194197 IErMin=12 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.718D-03-0.301D-04-0.151D-02-0.466D-02-0.432D-02 Coeff-Com: -0.858D-02 0.871D-02 0.717D-01 0.178D+00 0.387D+00 0.374D+00 Coeff: -0.365D-03 0.718D-03-0.301D-04-0.151D-02-0.466D-02-0.432D-02 Coeff: -0.858D-02 0.871D-02 0.717D-01 0.178D+00 0.387D+00 0.374D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=9.44D-07 DE=-1.70D-10 OVMax= 3.43D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 9.98D-01 2.13D+00 5.02D-01 8.41D-01 8.85D-01 CP: 5.88D-01 7.75D-01 8.09D-01 9.07D-01 8.03D-01 CP: 7.48D-01 6.61D-01 E= -2210.07560194207 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07560194207 IErMin=13 ErrMin= 8.03D-08 ErrMax= 8.03D-08 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.327D-03 0.253D-04-0.376D-03-0.140D-02-0.161D-02 Coeff-Com: -0.650D-02-0.387D-02 0.705D-02 0.500D-01 0.205D+00 0.288D+00 Coeff-Com: 0.464D+00 Coeff: -0.167D-03 0.327D-03 0.253D-04-0.376D-03-0.140D-02-0.161D-02 Coeff: -0.650D-02-0.387D-02 0.705D-02 0.500D-01 0.205D+00 0.288D+00 Coeff: 0.464D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.32D-07 DE=-9.19D-11 OVMax= 1.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.98D-01 2.13D+00 5.02D-01 8.41D-01 8.85D-01 CP: 5.89D-01 7.74D-01 8.12D-01 9.20D-01 8.08D-01 CP: 7.54D-01 6.83D-01 8.60D-01 E= -2210.07560194205 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.07560194207 IErMin=14 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-04 0.929D-04 0.209D-04 0.109D-04-0.113D-03-0.377D-03 Coeff-Com: -0.296D-02-0.421D-02-0.567D-02 0.423D-02 0.655D-01 0.131D+00 Coeff-Com: 0.303D+00 0.510D+00 Coeff: -0.481D-04 0.929D-04 0.209D-04 0.109D-04-0.113D-03-0.377D-03 Coeff: -0.296D-02-0.421D-02-0.567D-02 0.423D-02 0.655D-01 0.131D+00 Coeff: 0.303D+00 0.510D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=1.52D-07 DE= 1.73D-11 OVMax= 8.28D-07 SCF Done: E(RB+HF-LYP) = -2210.07560194 A.U. after 14 cycles Convg = 0.7657D-08 -V/T = 2.4528 S**2 = 0.0000 KE= 1.521221376711D+03 PE=-1.275052420962D+04 EE= 5.335769194601D+03 Leave Link 502 at Tue Jul 29 22:55:24 2008, MaxMem= 1009254400 cpu: 2303.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6826 LenP2D= 26495. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 22:55:45 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:55:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 22:58:36 2008, MaxMem= 1009254400 cpu: 593.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.00045834D-01-8.74719444D-04-3.34901567D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005458621 -0.000544831 -0.000011487 2 29 0.000374829 0.000411598 -0.002676712 3 29 0.002835735 0.000309577 -0.001647800 4 29 -0.000371649 -0.000180042 -0.002878807 5 29 0.000430391 -0.000323487 0.000697373 6 29 -0.002086735 0.004436825 0.000330593 7 29 0.000951370 0.002233541 0.002112651 8 29 0.000655033 -0.001654205 0.002048196 9 29 -0.002144150 -0.004043929 -0.000091847 10 29 0.000487755 -0.000706167 0.001262295 11 7 0.006041449 0.000066013 0.001286270 12 6 0.001873940 0.000074346 -0.002672427 13 6 -0.003844412 0.000007828 0.001090733 14 6 0.000131403 0.000000486 0.000885290 15 1 -0.000801164 -0.000023867 0.000327852 16 6 0.000315745 -0.000011602 0.000954994 17 1 0.000741430 -0.000011776 -0.000420080 18 6 -0.000455911 -0.000021862 -0.001506581 19 1 -0.000148403 -0.000024942 0.000250528 20 1 0.000269400 -0.000004022 0.000073041 21 1 0.000202566 0.000010518 0.000585924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006041449 RMS 0.001754415 Leave Link 716 at Tue Jul 29 22:58:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002800463 RMS 0.000548566 Search for a local minimum. Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 Trust test= 1.32D+00 RLast= 5.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00285 0.01366 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02178 0.02209 Eigenvalues --- 0.02347 0.03048 0.03494 0.03821 0.05549 Eigenvalues --- 0.05681 0.06213 0.06583 0.06907 0.07188 Eigenvalues --- 0.07281 0.07765 0.07899 0.08132 0.08457 Eigenvalues --- 0.08985 0.09103 0.09524 0.09786 0.10170 Eigenvalues --- 0.10476 0.10906 0.11571 0.11724 0.12355 Eigenvalues --- 0.12496 0.13916 0.16001 0.16001 0.16004 Eigenvalues --- 0.16137 0.17945 0.22012 0.22834 0.23664 Eigenvalues --- 0.24725 0.33178 0.33639 0.33968 0.34039 Eigenvalues --- 0.36558 0.41023 0.44312 0.45658 0.46024 Eigenvalues --- 0.54844 0.859731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.12131651D-04. Quartic linear search produced a step of 0.85357. Iteration 1 RMS(Cart)= 0.04918131 RMS(Int)= 0.00232572 Iteration 2 RMS(Cart)= 0.00203218 RMS(Int)= 0.00143834 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00143834 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75745 -0.00071 -0.02085 -0.01231 -0.03171 4.72573 R2 5.18788 -0.00031 0.02428 -0.00485 0.02012 5.20800 R3 5.50181 -0.00013 0.04376 -0.00887 0.03605 5.53786 R4 4.70880 -0.00053 -0.01498 -0.00675 -0.02107 4.68773 R5 3.94338 -0.00246 -0.01192 -0.02425 -0.03617 3.90721 R6 7.23934 0.00025 0.23686 -0.04014 0.19247 7.43182 R7 4.62517 -0.00031 -0.05907 0.00381 -0.05141 4.57376 R8 5.02670 -0.00092 0.06898 -0.01367 0.05654 5.08324 R9 4.97305 -0.00129 0.06513 -0.01967 0.04679 5.01984 R10 4.61859 0.00065 -0.00047 0.00572 0.00596 4.62456 R11 4.94702 -0.00096 -0.02788 -0.02331 -0.05189 4.89513 R12 4.85663 -0.00091 -0.02977 -0.01958 -0.05127 4.80536 R13 4.67754 0.00032 0.00302 -0.00043 0.00434 4.68188 R14 4.65984 0.00046 -0.01973 0.00480 -0.01614 4.64370 R15 4.84278 -0.00120 -0.02416 -0.02251 -0.04491 4.79787 R16 4.87569 -0.00111 -0.01223 -0.02112 -0.03199 4.84371 R17 4.66945 0.00048 -0.01969 0.00446 -0.01725 4.65220 R18 4.98819 -0.00087 0.00007 -0.01915 -0.01837 4.96982 R19 4.74403 -0.00060 0.02851 -0.00085 0.02583 4.76985 R20 4.66702 -0.00084 0.00663 -0.01269 -0.00334 4.66368 R21 4.67999 -0.00280 0.01989 -0.03131 -0.01394 4.66604 R22 4.67122 -0.00140 0.00814 -0.01788 -0.01215 4.65908 R23 4.68483 -0.00073 0.01585 -0.01170 0.00548 4.69031 R24 4.78814 -0.00049 0.02837 -0.00256 0.02509 4.81323 R25 4.87735 -0.00071 0.00469 -0.00953 -0.00589 4.87146 R26 2.57101 0.00147 -0.00317 0.00054 -0.00263 2.56838 R27 2.56742 0.00193 -0.00539 0.00200 -0.00338 2.56404 R28 2.65386 -0.00063 0.00129 -0.00057 0.00072 2.65458 R29 2.05409 -0.00070 0.00097 -0.00093 0.00004 2.05413 R30 2.65531 -0.00070 0.00225 -0.00070 0.00155 2.65685 R31 2.05401 -0.00079 0.00076 -0.00112 -0.00036 2.05365 R32 2.65992 0.00062 -0.00010 0.00035 0.00025 2.66016 R33 2.05180 -0.00028 0.00018 -0.00029 -0.00011 2.05168 R34 2.65893 0.00068 -0.00111 0.00047 -0.00064 2.65829 R35 2.05167 -0.00028 0.00023 -0.00028 -0.00004 2.05163 R36 2.05503 -0.00062 0.00114 -0.00069 0.00045 2.05547 A1 1.47071 -0.00039 0.00199 -0.00546 -0.00361 1.46710 A2 2.58857 0.00044 -0.00111 0.01265 0.00338 2.59196 A3 1.37909 -0.00041 0.00023 -0.00247 -0.00314 1.37595 A4 1.83267 0.00063 0.03397 0.03262 0.06362 1.89629 A5 1.80541 0.00056 0.04353 0.03328 0.07475 1.88016 A6 2.59044 0.00033 0.02413 0.01519 0.03465 2.62509 A7 1.40132 0.00033 -0.03466 0.00275 -0.03174 1.36958 A8 1.02154 0.00010 -0.03407 0.01362 -0.02126 1.00028 A9 1.80987 -0.00047 -0.02118 -0.00053 -0.02138 1.78849 A10 1.76765 -0.00049 -0.02049 0.00076 -0.01986 1.74779 A11 1.57609 -0.00044 0.00082 0.00316 0.00260 1.57869 A12 1.10742 -0.00029 -0.02063 0.01023 -0.01230 1.09512 A13 1.63338 -0.00043 0.00050 0.00131 0.00105 1.63443 A14 2.18835 -0.00031 0.04214 -0.00284 0.03857 2.22692 A15 2.17770 -0.00038 0.03622 -0.00411 0.03108 2.20878 A16 1.60079 -0.00016 0.00780 0.00551 0.01221 1.61301 A17 1.10309 -0.00029 -0.01487 0.00964 -0.00653 1.09656 A18 1.54798 -0.00021 0.00528 0.00631 0.01057 1.55854 A19 2.62858 -0.00033 0.03347 -0.01657 0.01425 2.64283 A20 2.07427 -0.00029 -0.02617 -0.00416 -0.02975 2.04452 A21 2.03990 0.00021 0.01586 -0.01179 0.00513 2.04503 A22 1.89036 -0.00007 -0.00445 -0.00596 -0.00993 1.88043 A23 1.95428 -0.00029 -0.00263 -0.01016 -0.01115 1.94314 A24 2.09834 0.00055 -0.00702 0.00573 -0.00196 2.09638 A25 2.06763 0.00039 0.00755 0.01031 0.01652 2.08415 A26 1.81914 0.00043 0.00945 0.00547 0.01462 1.83376 A27 1.53591 0.00024 -0.00944 0.01009 -0.00053 1.53538 A28 1.48127 0.00011 -0.00274 0.00378 0.00031 1.48158 A29 2.22672 0.00032 0.00132 0.00038 0.00205 2.22877 A30 2.00524 0.00014 -0.01643 0.00130 -0.01519 1.99005 A31 1.99868 0.00022 -0.00318 -0.00385 -0.00697 1.99171 A32 1.62776 0.00013 -0.00732 0.00609 -0.00147 1.62629 A33 1.66431 -0.00011 0.00495 -0.00381 0.00157 1.66588 A34 2.09751 0.00017 -0.00973 0.00086 -0.00849 2.08902 A35 1.92121 0.00007 -0.01895 0.00336 -0.01576 1.90545 A36 1.89692 0.00017 -0.00729 -0.00091 -0.00870 1.88822 A37 1.47950 -0.00019 -0.00224 0.00094 -0.00178 1.47773 A38 1.55912 0.00003 -0.01153 0.00676 -0.00524 1.55388 A39 2.15019 0.00050 -0.00873 0.00269 -0.00598 2.14421 A40 2.15468 0.00036 0.00605 0.00647 0.01213 2.16682 A41 1.91685 0.00043 0.01168 0.00207 0.01458 1.93143 A42 1.65809 0.00019 0.00004 -0.00091 -0.00010 1.65799 A43 1.64877 0.00020 -0.01083 0.00502 -0.00545 1.64332 A44 2.08034 -0.00023 -0.02560 -0.00213 -0.02747 2.05287 A45 2.58656 -0.00017 0.03128 -0.01245 0.01585 2.60241 A46 2.01626 0.00031 0.01422 -0.00925 0.00589 2.02215 A47 1.93997 0.00000 -0.00209 -0.00654 -0.00841 1.93157 A48 1.90088 -0.00030 -0.00199 -0.00902 -0.00985 1.89103 A49 2.04591 0.00234 -0.00354 0.01561 0.01207 2.05798 A50 2.16736 -0.00276 0.00086 -0.01687 -0.01602 2.15134 A51 2.06991 0.00042 0.00268 0.00127 0.00395 2.07386 A52 2.13777 -0.00061 -0.00040 -0.00127 -0.00167 2.13610 A53 2.03532 -0.00022 0.00319 -0.00140 0.00179 2.03711 A54 2.11010 0.00083 -0.00279 0.00267 -0.00012 2.10998 A55 2.13643 -0.00065 -0.00054 -0.00119 -0.00173 2.13470 A56 2.03132 -0.00001 0.00319 -0.00001 0.00318 2.03450 A57 2.11543 0.00066 -0.00265 0.00120 -0.00145 2.11398 A58 2.07291 0.00042 -0.00180 0.00081 -0.00099 2.07192 A59 2.09167 -0.00028 0.00087 -0.00030 0.00057 2.09224 A60 2.11860 -0.00014 0.00093 -0.00050 0.00043 2.11903 A61 2.07459 0.00036 -0.00137 0.00043 -0.00094 2.07365 A62 2.08962 -0.00021 0.00089 0.00002 0.00092 2.09054 A63 2.11897 -0.00015 0.00048 -0.00046 0.00002 2.11899 A64 2.07476 0.00006 0.00143 -0.00005 0.00138 2.07614 A65 2.10441 -0.00003 -0.00082 0.00002 -0.00079 2.10362 A66 2.10402 -0.00003 -0.00061 0.00002 -0.00059 2.10343 D1 -0.81394 -0.00044 -0.02677 -0.00490 -0.03152 -0.84547 D2 0.31054 0.00030 -0.02263 0.00788 -0.01528 0.29526 D3 -2.67074 -0.00103 -0.11364 -0.06509 -0.17467 -2.84541 D4 -1.54626 -0.00030 -0.10950 -0.05231 -0.15842 -1.70468 D5 0.65121 0.00048 -0.02208 -0.00122 -0.02322 0.62799 D6 -0.53315 -0.00008 -0.00554 -0.00716 -0.01189 -0.54504 D7 -1.92882 0.00019 -0.04779 -0.01851 -0.06683 -1.99565 D8 -3.11318 -0.00037 -0.03124 -0.02444 -0.05550 3.11450 D9 -0.63628 -0.00049 0.01869 -0.00123 0.01726 -0.61902 D10 0.47429 -0.00009 0.00102 0.00489 0.00534 0.47963 D11 1.96066 -0.00003 0.02467 0.01709 0.03983 2.00049 D12 3.07124 0.00037 0.00700 0.02321 0.02791 3.09914 D13 0.90570 0.00056 0.02958 0.00382 0.03402 0.93973 D14 -0.31975 -0.00016 0.02625 -0.00446 0.02185 -0.29790 D15 2.66547 0.00114 0.09445 0.06395 0.16289 2.82837 D16 1.44003 0.00041 0.09111 0.05567 0.15072 1.59074 D17 -1.91431 0.00047 0.06742 0.05172 0.11768 -1.79662 D18 1.22309 0.00049 0.06783 0.05238 0.11875 1.34183 D19 -2.74484 -0.00006 -0.00443 0.00490 0.00389 -2.74095 D20 0.39255 -0.00004 -0.00402 0.00556 0.00496 0.39751 D21 2.60526 0.00006 -0.00880 -0.00100 -0.00861 2.59665 D22 -0.54054 0.00007 -0.00840 -0.00034 -0.00754 -0.54808 D23 1.90817 -0.00041 -0.06550 -0.04953 -0.11819 1.78998 D24 -1.23763 -0.00040 -0.06509 -0.04887 -0.11713 -1.35475 D25 -0.51581 0.00033 -0.00226 0.00215 -0.00059 -0.51640 D26 0.50494 -0.00025 0.00363 -0.00036 0.00313 0.50807 D27 0.56980 -0.00029 0.01706 -0.00097 0.01774 0.58753 D28 -0.68563 0.00015 -0.02759 0.00163 -0.02778 -0.71341 D29 0.10251 -0.00056 -0.08784 0.00250 -0.08719 0.01532 D30 -1.18374 0.00000 -0.04776 0.01157 -0.03296 -1.21670 D31 1.26040 0.00010 0.05178 -0.01204 0.03647 1.29687 D32 -0.05613 0.00054 0.08196 -0.00424 0.07917 0.02304 D33 -0.86843 0.00022 0.02691 0.00259 0.02926 -0.83917 D34 0.30503 -0.00009 0.01946 -0.00845 0.01167 0.31670 D35 0.13665 0.00027 0.02542 0.00436 0.02918 0.16584 D36 1.31011 -0.00004 0.01797 -0.00667 0.01160 1.32171 D37 1.57600 0.00011 0.01670 0.00490 0.02123 1.59722 D38 0.33388 -0.00032 0.00246 -0.00102 0.00193 0.33582 D39 0.83731 0.00048 0.03820 0.00193 0.04030 0.87762 D40 -0.40480 0.00005 0.02396 -0.00399 0.02101 -0.38379 D41 -1.64986 -0.00020 -0.01595 -0.00316 -0.01937 -1.66923 D42 -0.24268 0.00038 0.00297 -0.00060 0.00235 -0.24033 D43 -0.90929 -0.00046 -0.03656 0.00172 -0.03580 -0.94510 D44 0.49789 0.00012 -0.01764 0.00427 -0.01409 0.48381 D45 -0.13478 -0.00027 -0.02494 -0.00452 -0.02885 -0.16364 D46 -1.32426 -0.00004 -0.02266 0.00605 -0.01678 -1.34104 D47 0.86065 -0.00030 -0.02858 -0.00379 -0.03215 0.82849 D48 -0.32883 -0.00007 -0.02630 0.00678 -0.02009 -0.34891 D49 0.82382 -0.00032 -0.02369 -0.00212 -0.02548 0.79835 D50 -0.37236 -0.00004 -0.01883 0.00876 -0.00995 -0.38231 D51 -0.13719 -0.00027 -0.02576 -0.00427 -0.02959 -0.16678 D52 -1.33337 0.00001 -0.02090 0.00661 -0.01406 -1.34744 D53 -1.68040 0.00002 -0.01050 0.00508 -0.00662 -1.68702 D54 -0.51616 0.00015 -0.02337 0.00131 -0.02314 -0.53931 D55 -0.68084 -0.00047 0.00869 0.00378 0.01260 -0.66824 D56 0.48340 -0.00034 -0.00418 0.00002 -0.00392 0.47948 D57 1.73661 0.00009 0.02552 -0.00297 0.02421 1.76082 D58 0.70688 0.00006 0.04154 -0.00313 0.04003 0.74691 D59 0.67013 0.00041 -0.00282 -0.00273 -0.00561 0.66451 D60 -0.35960 0.00038 0.01321 -0.00289 0.01021 -0.34939 D61 0.13388 0.00028 0.02493 0.00455 0.02896 0.16283 D62 1.28957 0.00003 0.01746 -0.00419 0.01251 1.30208 D63 -0.85322 0.00030 0.01832 0.00285 0.02102 -0.83220 D64 0.30248 0.00005 0.01085 -0.00589 0.00457 0.30705 D65 -1.04946 0.00009 0.08964 -0.00861 0.08430 -0.96516 D66 -0.11039 0.00045 0.07591 -0.00171 0.07704 -0.03336 D67 0.01625 -0.00027 0.02988 -0.01379 0.01654 0.03279 D68 0.95531 0.00008 0.01615 -0.00688 0.00929 0.96460 D69 2.06552 0.00014 0.04438 -0.00756 0.03481 2.10033 D70 0.89992 -0.00010 0.03890 -0.01110 0.02549 0.92541 D71 0.15554 0.00015 -0.01109 0.01229 0.00045 0.15598 D72 -1.01006 -0.00010 -0.01657 0.00875 -0.00887 -1.01893 D73 -0.05447 0.00018 -0.01228 0.00235 -0.01075 -0.06521 D74 1.01359 0.00015 -0.01030 0.00103 -0.00959 1.00401 D75 -1.06368 0.00002 -0.00285 0.00051 -0.00256 -1.06624 D76 0.00438 -0.00001 -0.00088 -0.00081 -0.00140 0.00298 D77 -1.03052 -0.00003 -0.00599 -0.00200 -0.00757 -1.03809 D78 0.02160 0.00004 -0.00206 0.00018 -0.00166 0.01994 D79 -0.00437 0.00001 0.00088 0.00081 0.00141 -0.00296 D80 1.04776 0.00008 0.00481 0.00300 0.00732 1.05508 D81 1.11581 -0.00001 -0.00428 -0.00183 -0.00637 1.10944 D82 0.03535 0.00002 -0.00078 -0.00062 -0.00141 0.03394 D83 -0.00438 0.00001 0.00087 0.00082 0.00141 -0.00296 D84 -1.08484 0.00004 0.00436 0.00203 0.00638 -1.07846 D85 -0.09347 -0.00040 0.00121 -0.00099 0.00069 -0.09278 D86 0.99733 -0.00013 -0.00530 -0.00078 -0.00528 0.99205 D87 -1.08643 -0.00027 0.00563 -0.00101 0.00456 -1.08187 D88 0.00436 -0.00001 -0.00089 -0.00080 -0.00140 0.00296 D89 -2.03971 -0.00016 -0.03879 0.00764 -0.02896 -2.06867 D90 -0.09071 0.00011 0.01894 -0.00884 0.01049 -0.08022 D91 -1.02256 -0.00009 -0.04091 0.01167 -0.02690 -1.04946 D92 0.92644 0.00018 0.01682 -0.00481 0.01255 0.93899 D93 1.03559 -0.00019 -0.08555 0.00734 -0.08056 0.95503 D94 0.02739 0.00013 -0.02799 0.00917 -0.01882 0.00857 D95 0.02723 -0.00052 -0.06888 0.00366 -0.06807 -0.04083 D96 -0.98097 -0.00020 -0.01132 0.00549 -0.00632 -0.98729 D97 3.13809 0.00000 -0.00026 0.00058 0.00033 3.13842 D98 -0.00348 0.00000 0.00024 0.00054 0.00079 -0.00269 D99 0.00046 0.00000 -0.00064 0.00001 -0.00063 -0.00018 D100 -3.14111 0.00000 -0.00014 -0.00003 -0.00017 -3.14128 D101 -3.13756 -0.00001 0.00002 -0.00057 -0.00055 -3.13812 D102 0.00547 -0.00003 0.00075 -0.00163 -0.00088 0.00459 D103 -0.00023 0.00000 0.00041 0.00012 0.00054 0.00031 D104 -3.14038 -0.00001 0.00115 -0.00094 0.00021 -3.14017 D105 -0.00031 0.00000 0.00045 -0.00012 0.00033 0.00002 D106 3.14111 0.00001 0.00018 0.00015 0.00032 3.14143 D107 3.14126 0.00000 -0.00008 -0.00008 -0.00015 3.14111 D108 -0.00051 0.00000 -0.00034 0.00019 -0.00015 -0.00066 D109 -0.00014 0.00000 0.00000 -0.00014 -0.00014 -0.00028 D110 -3.14128 0.00000 0.00022 -0.00027 -0.00005 -3.14133 D111 3.13995 0.00001 -0.00077 0.00097 0.00020 3.14015 D112 -0.00120 0.00001 -0.00054 0.00084 0.00030 -0.00090 D113 -0.00007 0.00000 -0.00001 0.00010 0.00008 0.00001 D114 -3.14135 -0.00001 0.00003 0.00006 0.00009 -3.14126 D115 -3.14149 0.00000 0.00026 -0.00018 0.00008 -3.14140 D116 0.00042 -0.00001 0.00030 -0.00021 0.00009 0.00051 D117 0.00028 0.00000 -0.00020 0.00003 -0.00017 0.00011 D118 3.14156 0.00001 -0.00024 0.00006 -0.00018 3.14139 D119 3.14142 0.00000 -0.00042 0.00015 -0.00027 3.14115 D120 -0.00049 0.00001 -0.00047 0.00019 -0.00027 -0.00076 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.243736 0.001800 NO RMS Displacement 0.048525 0.001200 NO Predicted change in Energy=-7.810446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 22:58:58 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.186999 -0.024730 0.028273 2 29 0 -1.555151 0.043043 5.891504 3 29 0 2.061968 -0.072871 4.352180 4 29 0 -2.038216 0.051510 3.519887 5 29 0 -0.052414 -1.277527 4.093278 6 29 0 1.677332 -1.316519 2.112646 7 29 0 -0.741881 -1.109227 1.671012 8 29 0 -0.776500 1.355704 1.709627 9 29 0 1.655581 1.152072 2.161144 10 29 0 0.001570 1.285567 4.133912 11 7 0 0.472876 -0.013521 -1.912059 12 6 0 1.379898 0.020719 -2.923675 13 6 0 -0.848488 -0.042132 -2.218919 14 6 0 0.999140 0.027362 -4.275814 15 1 0 2.428759 0.042640 -2.639107 16 6 0 -1.311963 -0.037966 -3.546268 17 1 0 -1.541380 -0.067670 -1.382100 18 6 0 -0.372172 -0.002549 -4.592385 19 1 0 1.758425 0.055331 -5.051351 20 1 0 -2.379060 -0.061395 -3.744873 21 1 0 -0.700013 0.001356 -5.629506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.473133 0.000000 3 Cu 4.411809 3.932748 0.000000 4 Cu 4.753860 2.420328 4.185653 0.000000 5 Cu 4.430565 2.689933 2.447210 2.457342 0.000000 6 Cu 2.500750 5.155300 2.590390 4.202039 2.629914 7 Cu 2.755957 4.449908 4.015503 2.538924 2.524097 8 Cu 2.930508 4.451682 4.132895 2.563180 3.624915 9 Cu 2.480639 5.045228 2.542888 4.086753 3.543070 10 Cu 4.469719 2.656384 2.477547 2.461839 2.563985 11 N 2.067604 8.062983 6.462927 5.984635 6.159361 12 C 2.958593 9.290984 7.308355 7.294103 7.278365 13 C 3.032059 8.141596 7.186866 5.861579 6.481032 14 C 4.308500 10.483272 8.693787 8.366544 8.535233 15 H 2.943030 9.415034 7.001856 7.608361 7.295483 16 C 4.361460 9.441252 8.588953 7.103942 7.841278 17 H 3.071652 7.274459 6.772452 4.928542 5.801770 18 C 4.876679 10.550519 9.270126 8.281762 8.784564 19 H 5.112291 11.433547 9.409302 9.374466 9.417000 20 H 5.191797 9.672099 9.234995 7.273628 8.266129 21 H 5.964223 11.552777 10.357032 9.246875 9.827892 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.467915 0.000000 8 Cu 3.650273 2.465477 0.000000 9 Cu 2.469163 3.331895 2.482005 0.000000 10 Cu 3.696559 3.514774 2.547052 2.577865 0.000000 11 N 4.398496 3.938858 4.068455 4.398679 6.201898 12 C 5.219310 5.185545 5.282019 5.216449 7.301313 13 C 5.173614 4.035049 4.170443 5.184731 6.545521 14 C 6.563412 6.299819 6.383015 6.567367 8.561642 15 H 4.999111 5.473288 5.559614 4.987089 7.301364 16 C 6.526399 5.356548 5.463833 6.541946 7.903308 17 H 4.912533 3.323482 3.488525 4.925738 5.885434 18 C 7.133332 6.371151 6.459388 7.145284 8.828771 19 H 7.294614 7.266215 7.336731 7.296128 9.432342 20 H 7.234652 5.754139 5.859005 7.254782 8.340082 21 H 8.205454 7.384627 7.463443 8.219926 9.872475 11 12 13 14 15 11 N 0.000000 12 C 1.359127 0.000000 13 C 1.356830 2.338020 0.000000 14 C 2.421974 1.404742 2.765751 0.000000 15 H 2.087397 1.086999 3.305162 2.173212 0.000000 16 C 2.420101 2.763545 1.405945 2.424397 3.849992 17 H 2.083511 3.304260 1.086746 3.851864 4.165842 18 C 2.810405 2.419687 2.421113 1.407697 3.415048 19 H 3.393011 2.161362 3.850736 1.085704 2.503682 20 H 3.390434 3.848490 2.161379 3.420820 4.934436 21 H 3.898115 3.412906 3.414094 2.172620 4.328210 16 17 18 19 20 16 C 0.000000 17 H 2.176497 0.000000 18 C 1.406706 3.417195 0.000000 19 H 3.420711 4.936319 2.180240 0.000000 20 H 1.085674 2.506880 2.179297 4.340425 0.000000 21 H 2.171614 4.330488 1.087710 2.526083 2.524872 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2797421 0.0988211 0.0880149 Leave Link 202 at Tue Jul 29 22:59:10 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3681.3822827349 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 22:59:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6824 LenP2D= 26490. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1337 NPtTot= 205310 NUsed= 214754 NTot= 214786 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 22:59:37 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 22:59:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2351.31030525845 Leave Link 401 at Tue Jul 29 23:00:13 2008, MaxMem= 1009254400 cpu: 52.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214753 words used for storage of precomputed grid. IEnd= 558551 IEndB= 558551 NGot=1009254400 MDV=1008805210 LenX=1008805210 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07180378157 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07180378157 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.82D-04 MaxDP=2.16D-02 OVMax= 1.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.91D-04 CP: 1.00D+00 E= -2210.07408075036 Delta-E= -0.002276968789 Rises=F Damp=T DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07408075036 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 7.21D-04 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.911D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.898D+00 0.190D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.80D-04 MaxDP=1.23D-02 DE=-2.28D-03 OVMax= 6.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-04 CP: 9.99D-01 2.09D+00 E= -2210.07603388689 Delta-E= -0.001953136528 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07603388689 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 7.21D-04 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.736D+00 0.143D+01 0.311D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.148D+00 0.286D+00 0.862D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=1.33D-02 DE=-1.95D-03 OVMax= 2.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.10D-04 CP: 1.00D+00 2.19D+00 -9.38D-01 E= -2210.07325331065 Delta-E= 0.002780576236 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07603388689 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 4.53D-03 BMatP= 7.21D-04 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.445D+00 0.853D+00 0.468D+00 0.124D+00 Coeff-En: 0.000D+00 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.627D-01 0.120D+00 0.733D+00 0.210D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=6.60D-03 DE= 2.78D-03 OVMax= 1.26D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.75D-05 CP: 1.00D+00 2.15D+00 5.91D-02 3.09D-01 E= -2210.07643326273 Delta-E= -0.003179952071 Rises=F Damp=F DIIS: error= 8.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07643326273 IErMin= 5 ErrMin= 8.79D-04 ErrMax= 8.79D-04 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 7.21D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03 Coeff-Com: -0.114D+00 0.213D+00 0.478D+00 0.110D+00 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.311D+00 0.000D+00 0.689D+00 Coeff: -0.113D+00 0.211D+00 0.476D+00 0.109D+00 0.316D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.47D-05 MaxDP=2.84D-03 DE=-3.18D-03 OVMax= 1.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 2.14D+00 3.97D-01 2.18D-01 4.14D-01 E= -2210.07663207909 Delta-E= -0.000198816367 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07663207909 IErMin= 6 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-01-0.681D-01 0.240D+00 0.473D-01 0.257D+00 0.491D+00 Coeff: 0.336D-01-0.681D-01 0.240D+00 0.473D-01 0.257D+00 0.491D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.99D-04 DE=-1.99D-04 OVMax= 3.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.25D-06 CP: 1.00D+00 2.14D+00 4.01D-01 2.34D-01 4.85D-01 CP: 6.51D-01 E= -2210.07663352601 Delta-E= -0.000001446916 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07663352601 IErMin= 7 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-01-0.713D-01 0.121D+00 0.212D-01 0.155D+00 0.355D+00 Coeff-Com: 0.383D+00 Coeff: 0.361D-01-0.713D-01 0.121D+00 0.212D-01 0.155D+00 0.355D+00 Coeff: 0.383D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=6.83D-05 DE=-1.45D-06 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 2.14D+00 4.04D-01 2.40D-01 4.92D-01 CP: 6.27D-01 5.53D-01 E= -2210.07663370350 Delta-E= -0.000000177494 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07663370350 IErMin= 8 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.320D-01 0.302D-01 0.408D-02 0.480D-01 0.132D+00 Coeff-Com: 0.232D+00 0.569D+00 Coeff: 0.164D-01-0.320D-01 0.302D-01 0.408D-02 0.480D-01 0.132D+00 Coeff: 0.232D+00 0.569D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.44D-05 DE=-1.77D-07 OVMax= 8.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 1.00D+00 2.14D+00 4.06D-01 2.40D-01 4.95D-01 CP: 6.41D-01 5.96D-01 7.89D-01 E= -2210.07663371648 Delta-E= -0.000000012975 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07663371648 IErMin= 9 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-02-0.116D-01 0.342D-02-0.213D-03 0.108D-01 0.420D-01 Coeff-Com: 0.109D+00 0.393D+00 0.447D+00 Coeff: 0.597D-02-0.116D-01 0.342D-02-0.213D-03 0.108D-01 0.420D-01 Coeff: 0.109D+00 0.393D+00 0.447D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=1.42D-05 DE=-1.30D-08 OVMax= 2.81D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 2.14D+00 4.05D-01 2.40D-01 4.96D-01 CP: 6.51D-01 5.85D-01 8.79D-01 7.28D-01 E= -2210.07663372076 Delta-E= -0.000000004278 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07663372076 IErMin=10 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 4.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.394D-03-0.498D-02-0.111D-02-0.412D-02-0.203D-02 Coeff-Com: 0.310D-01 0.156D+00 0.325D+00 0.501D+00 Coeff: 0.238D-03-0.394D-03-0.498D-02-0.111D-02-0.412D-02-0.203D-02 Coeff: 0.310D-01 0.156D+00 0.325D+00 0.501D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.13D-06 DE=-4.28D-09 OVMax= 2.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 2.14D+00 4.05D-01 2.40D-01 4.97D-01 CP: 6.53D-01 5.97D-01 8.82D-01 8.45D-01 7.91D-01 E= -2210.07663372155 Delta-E= -0.000000000790 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07663372155 IErMin=11 ErrMin= 6.66D-07 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-03 0.157D-02-0.393D-02-0.639D-03-0.472D-02-0.900D-02 Coeff-Com: 0.199D-02 0.282D-01 0.154D+00 0.385D+00 0.448D+00 Coeff: -0.784D-03 0.157D-02-0.393D-02-0.639D-03-0.472D-02-0.900D-02 Coeff: 0.199D-02 0.282D-01 0.154D+00 0.385D+00 0.448D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.95D-06 DE=-7.90D-10 OVMax= 1.14D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.05D-08 CP: 1.00D+00 2.14D+00 4.05D-01 2.40D-01 4.96D-01 CP: 6.53D-01 6.10D-01 8.99D-01 8.17D-01 8.57D-01 CP: 6.96D-01 E= -2210.07663372188 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07663372188 IErMin=12 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.109D-02-0.164D-02-0.185D-03-0.238D-02-0.531D-02 Coeff-Com: -0.422D-02-0.103D-01 0.361D-01 0.147D+00 0.301D+00 0.540D+00 Coeff: -0.552D-03 0.109D-02-0.164D-02-0.185D-03-0.238D-02-0.531D-02 Coeff: -0.422D-02-0.103D-01 0.361D-01 0.147D+00 0.301D+00 0.540D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=1.00D-06 DE=-3.34D-10 OVMax= 6.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 2.14D+00 4.05D-01 2.41D-01 4.96D-01 CP: 6.52D-01 6.10D-01 9.06D-01 8.40D-01 8.68D-01 CP: 7.79D-01 8.92D-01 E= -2210.07663372194 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07663372194 IErMin=13 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.410D-03-0.313D-03 0.125D-04-0.672D-03-0.167D-02 Coeff-Com: -0.362D-02-0.133D-01-0.864D-02 0.160D-01 0.115D+00 0.377D+00 Coeff-Com: 0.520D+00 Coeff: -0.210D-03 0.410D-03-0.313D-03 0.125D-04-0.672D-03-0.167D-02 Coeff: -0.362D-02-0.133D-01-0.864D-02 0.160D-01 0.115D+00 0.377D+00 Coeff: 0.520D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=5.31D-07 DE=-5.55D-11 OVMax= 3.51D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 2.14D+00 4.05D-01 2.41D-01 4.96D-01 CP: 6.53D-01 6.10D-01 9.10D-01 8.49D-01 8.90D-01 CP: 8.03D-01 9.55D-01 7.34D-01 E= -2210.07663372200 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07663372200 IErMin=14 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.133D-03 0.144D-04 0.408D-04-0.152D-03-0.467D-03 Coeff-Com: -0.205D-02-0.860D-02-0.126D-01-0.108D-01 0.396D-01 0.198D+00 Coeff-Com: 0.407D+00 0.390D+00 Coeff: -0.688D-04 0.133D-03 0.144D-04 0.408D-04-0.152D-03-0.467D-03 Coeff: -0.205D-02-0.860D-02-0.126D-01-0.108D-01 0.396D-01 0.198D+00 Coeff: 0.407D+00 0.390D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.46D-07 DE=-6.46D-11 OVMax= 1.41D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 2.14D+00 4.05D-01 2.41D-01 4.96D-01 CP: 6.53D-01 6.10D-01 9.09D-01 8.52D-01 8.97D-01 CP: 8.16D-01 9.68D-01 8.88D-01 7.71D-01 E= -2210.07663372200 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.07663372200 IErMin=15 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.442D-04 0.131D-03 0.286D-04 0.132D-03 0.236D-03 Coeff-Com: -0.115D-03-0.157D-02-0.633D-02-0.128D-01-0.131D-01 0.175D-01 Coeff-Com: 0.120D+00 0.232D+00 0.664D+00 Coeff: 0.220D-04-0.442D-04 0.131D-03 0.286D-04 0.132D-03 0.236D-03 Coeff: -0.115D-03-0.157D-02-0.633D-02-0.128D-01-0.131D-01 0.175D-01 Coeff: 0.120D+00 0.232D+00 0.664D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=1.24D-07 DE=-3.64D-12 OVMax= 9.98D-07 SCF Done: E(RB+HF-LYP) = -2210.07663372 A.U. after 15 cycles Convg = 0.5957D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521182965171D+03 PE=-1.274631464059D+04 EE= 5.333672758967D+03 Leave Link 502 at Tue Jul 29 23:10:28 2008, MaxMem= 1009254400 cpu: 2393.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6824 LenP2D= 26490. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 23:10:50 2008, MaxMem= 1009254400 cpu: 41.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 23:11:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 23:13:41 2008, MaxMem= 1009254400 cpu: 592.0 (Enter /share/apps//g03/l716.exe) Dipole =-6.12194664D-02-6.42373070D-03-3.41228246D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.003932429 -0.000593742 -0.000491092 2 29 0.001218455 0.000396845 -0.001601505 3 29 0.002906764 0.000266187 -0.000313603 4 29 -0.002600389 -0.000016902 -0.003462991 5 29 0.000293846 -0.001146652 0.000860331 6 29 -0.001727728 0.003262682 0.000548931 7 29 0.001617746 0.001707416 0.001432877 8 29 0.001346286 -0.001227172 0.001547300 9 29 -0.002389170 -0.002988953 -0.000303796 10 29 0.000461952 0.000115905 0.001411873 11 7 0.005398956 0.000299777 0.002905084 12 6 0.002517897 0.000036510 -0.004005825 13 6 -0.005568922 -0.000042250 -0.000820248 14 6 0.000009022 -0.000001967 0.001395173 15 1 -0.000922874 -0.000020866 0.000476726 16 6 0.000461535 -0.000005307 0.001704225 17 1 0.000903086 -0.000006533 -0.000239286 18 6 -0.000321906 -0.000022079 -0.002110985 19 1 -0.000153236 -0.000020831 0.000241318 20 1 0.000264298 -0.000009782 0.000108283 21 1 0.000216810 0.000017713 0.000717210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568922 RMS 0.001772894 Leave Link 716 at Tue Jul 29 23:13:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003446744 RMS 0.000532160 Search for a local minimum. Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 Trust test= 1.32D+00 RLast= 5.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00305 0.01410 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02178 0.02209 Eigenvalues --- 0.02348 0.03043 0.03236 0.03819 0.04282 Eigenvalues --- 0.05597 0.06163 0.06522 0.06883 0.07226 Eigenvalues --- 0.07300 0.07747 0.07904 0.08143 0.08518 Eigenvalues --- 0.09003 0.09176 0.09558 0.10106 0.10385 Eigenvalues --- 0.10851 0.10978 0.11195 0.11823 0.12323 Eigenvalues --- 0.12459 0.13850 0.16001 0.16001 0.16003 Eigenvalues --- 0.16137 0.17893 0.22008 0.22541 0.23271 Eigenvalues --- 0.24764 0.33178 0.33639 0.33968 0.34037 Eigenvalues --- 0.36554 0.41027 0.44332 0.45655 0.46031 Eigenvalues --- 0.54861 0.859131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.53602936D-04. Quartic linear search produced a step of 0.75320. Iteration 1 RMS(Cart)= 0.03990726 RMS(Int)= 0.00176159 Iteration 2 RMS(Cart)= 0.00167925 RMS(Int)= 0.00121406 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00121406 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72573 -0.00022 -0.02389 -0.00016 -0.02295 4.70278 R2 5.20800 -0.00036 0.01515 -0.00655 0.00905 5.21705 R3 5.53786 -0.00019 0.02715 -0.01021 0.01789 5.55575 R4 4.68773 -0.00020 -0.01587 0.00115 -0.01407 4.67366 R5 3.90721 -0.00132 -0.02724 -0.00879 -0.03603 3.87117 R6 7.43182 -0.00006 0.14497 -0.06654 0.07707 7.50889 R7 4.57376 0.00043 -0.03872 0.02166 -0.01639 4.55737 R8 5.08324 -0.00073 0.04259 -0.02439 0.01869 5.10193 R9 5.01984 -0.00112 0.03524 -0.03138 0.00420 5.02404 R10 4.62456 0.00093 0.00449 0.00916 0.01298 4.63754 R11 4.89513 -0.00030 -0.03908 -0.00843 -0.04710 4.84802 R12 4.80536 -0.00020 -0.03862 -0.00472 -0.04441 4.76095 R13 4.68188 0.00067 0.00327 0.00360 0.00771 4.68959 R14 4.64370 0.00111 -0.01215 0.01588 0.00394 4.64764 R15 4.79787 -0.00075 -0.03382 -0.01281 -0.04612 4.75175 R16 4.84371 -0.00073 -0.02409 -0.01434 -0.03810 4.80560 R17 4.65220 0.00104 -0.01299 0.01460 0.00088 4.65308 R18 4.96982 -0.00067 -0.01384 -0.01361 -0.02647 4.94335 R19 4.76985 -0.00023 0.01945 -0.00155 0.01770 4.78755 R20 4.66368 -0.00085 -0.00251 -0.01327 -0.01468 4.64900 R21 4.66604 -0.00205 -0.01050 -0.02978 -0.04198 4.62406 R22 4.65908 -0.00098 -0.00915 -0.01462 -0.02539 4.63369 R23 4.69031 -0.00094 0.00413 -0.01608 -0.01229 4.67802 R24 4.81323 -0.00023 0.01890 -0.00319 0.01563 4.82886 R25 4.87146 -0.00056 -0.00444 -0.00722 -0.01247 4.85899 R26 2.56838 0.00240 -0.00198 0.00319 0.00121 2.56959 R27 2.56404 0.00345 -0.00255 0.00587 0.00332 2.56736 R28 2.65458 -0.00090 0.00054 -0.00137 -0.00083 2.65375 R29 2.05413 -0.00077 0.00003 -0.00146 -0.00144 2.05269 R30 2.65685 -0.00126 0.00116 -0.00248 -0.00132 2.65554 R31 2.05365 -0.00076 -0.00027 -0.00134 -0.00161 2.05204 R32 2.66016 0.00064 0.00018 0.00027 0.00045 2.66061 R33 2.05168 -0.00028 -0.00009 -0.00037 -0.00045 2.05123 R34 2.65829 0.00095 -0.00048 0.00120 0.00071 2.65900 R35 2.05163 -0.00028 -0.00003 -0.00034 -0.00038 2.05125 R36 2.05547 -0.00075 0.00034 -0.00144 -0.00110 2.05438 A1 1.46710 -0.00035 -0.00272 -0.00622 -0.00909 1.45801 A2 2.59196 0.00040 0.00255 0.00933 0.00384 2.59579 A3 1.37595 -0.00038 -0.00236 -0.00443 -0.00776 1.36819 A4 1.89629 0.00049 0.04792 0.01997 0.06479 1.96108 A5 1.88016 0.00036 0.05630 0.01831 0.07175 1.95191 A6 2.62509 0.00013 0.02610 0.00565 0.02457 2.64966 A7 1.36958 0.00046 -0.02390 0.01038 -0.01355 1.35602 A8 1.00028 0.00023 -0.01601 0.01610 -0.00035 0.99993 A9 1.78849 -0.00044 -0.01610 0.00136 -0.01463 1.77386 A10 1.74779 -0.00049 -0.01496 0.00152 -0.01383 1.73396 A11 1.57869 -0.00047 0.00196 -0.00043 0.00081 1.57949 A12 1.09512 -0.00018 -0.00926 0.00959 -0.00029 1.09483 A13 1.63443 -0.00045 0.00079 -0.00101 -0.00040 1.63403 A14 2.22692 -0.00050 0.02905 -0.01241 0.01651 2.24344 A15 2.20878 -0.00056 0.02341 -0.01253 0.01064 2.21942 A16 1.61301 -0.00019 0.00920 0.00197 0.01080 1.62381 A17 1.09656 -0.00025 -0.00492 0.00726 0.00178 1.09835 A18 1.55854 -0.00023 0.00796 0.00267 0.01027 1.56882 A19 2.64283 -0.00042 0.01074 -0.01758 -0.00793 2.63490 A20 2.04452 -0.00020 -0.02241 0.00174 -0.02066 2.02386 A21 2.04503 0.00012 0.00386 -0.00995 -0.00588 2.03915 A22 1.88043 -0.00007 -0.00748 -0.00382 -0.01116 1.86927 A23 1.94314 -0.00035 -0.00840 -0.00901 -0.01691 1.92623 A24 2.09638 0.00047 -0.00147 0.00727 0.00534 2.10172 A25 2.08415 0.00037 0.01244 0.00803 0.02015 2.10430 A26 1.83376 0.00043 0.01101 0.00436 0.01499 1.84875 A27 1.53538 0.00023 -0.00040 0.00904 0.00783 1.54321 A28 1.48158 0.00004 0.00024 0.00244 0.00195 1.48353 A29 2.22877 0.00030 0.00155 0.00167 0.00357 2.23235 A30 1.99005 0.00023 -0.01144 0.00535 -0.00603 1.98403 A31 1.99171 0.00028 -0.00525 -0.00040 -0.00539 1.98633 A32 1.62629 0.00016 -0.00110 0.00580 0.00471 1.63100 A33 1.66588 -0.00008 0.00118 -0.00331 -0.00171 1.66417 A34 2.08902 0.00017 -0.00639 0.00289 -0.00332 2.08570 A35 1.90545 0.00018 -0.01187 0.00677 -0.00502 1.90042 A36 1.88822 0.00024 -0.00655 0.00196 -0.00504 1.88318 A37 1.47773 -0.00015 -0.00134 0.00000 -0.00181 1.47592 A38 1.55388 0.00008 -0.00395 0.00660 0.00247 1.55636 A39 2.14421 0.00045 -0.00450 0.00579 0.00148 2.14569 A40 2.16682 0.00038 0.00914 0.00647 0.01615 2.18296 A41 1.93143 0.00046 0.01098 0.00220 0.01395 1.94538 A42 1.65799 0.00019 -0.00007 0.00088 0.00158 1.65957 A43 1.64332 0.00021 -0.00411 0.00609 0.00271 1.64603 A44 2.05287 -0.00012 -0.02069 0.00376 -0.01692 2.03595 A45 2.60241 -0.00026 0.01194 -0.01364 -0.00331 2.59910 A46 2.02215 0.00024 0.00444 -0.00729 -0.00287 2.01928 A47 1.93157 -0.00001 -0.00633 -0.00423 -0.01058 1.92099 A48 1.89103 -0.00037 -0.00742 -0.00895 -0.01626 1.87478 A49 2.05798 0.00211 0.00909 0.01431 0.02340 2.08138 A50 2.15134 -0.00184 -0.01206 -0.01292 -0.02498 2.12636 A51 2.07386 -0.00027 0.00297 -0.00139 0.00158 2.07544 A52 2.13610 -0.00049 -0.00126 -0.00058 -0.00184 2.13426 A53 2.03711 -0.00048 0.00135 -0.00388 -0.00253 2.03457 A54 2.10998 0.00096 -0.00009 0.00446 0.00437 2.11435 A55 2.13470 -0.00046 -0.00130 -0.00036 -0.00166 2.13304 A56 2.03450 -0.00033 0.00239 -0.00303 -0.00063 2.03387 A57 2.11398 0.00079 -0.00109 0.00339 0.00229 2.11627 A58 2.07192 0.00070 -0.00075 0.00202 0.00127 2.07319 A59 2.09224 -0.00041 0.00043 -0.00099 -0.00057 2.09167 A60 2.11903 -0.00029 0.00032 -0.00102 -0.00070 2.11833 A61 2.07365 0.00052 -0.00071 0.00149 0.00078 2.07443 A62 2.09054 -0.00032 0.00069 -0.00069 0.00000 2.09054 A63 2.11899 -0.00020 0.00002 -0.00079 -0.00078 2.11822 A64 2.07614 0.00000 0.00104 -0.00117 -0.00013 2.07601 A65 2.10362 0.00001 -0.00060 0.00066 0.00006 2.10368 A66 2.10343 -0.00001 -0.00045 0.00052 0.00007 2.10350 D1 -0.84547 -0.00036 -0.02374 -0.00055 -0.02424 -0.86971 D2 0.29526 0.00033 -0.01151 0.01050 -0.00127 0.29399 D3 -2.84541 -0.00073 -0.13156 -0.03249 -0.15915 -3.00456 D4 -1.70468 -0.00003 -0.11932 -0.02144 -0.13618 -1.84086 D5 0.62799 0.00059 -0.01749 0.00632 -0.01101 0.61698 D6 -0.54504 -0.00010 -0.00896 -0.00441 -0.01302 -0.55806 D7 -1.99565 0.00048 -0.05033 -0.00212 -0.05220 -2.04785 D8 3.11450 -0.00020 -0.04180 -0.01285 -0.05421 3.06029 D9 -0.61902 -0.00059 0.01300 -0.00744 0.00541 -0.61361 D10 0.47963 -0.00008 0.00402 0.00229 0.00598 0.48561 D11 2.00049 -0.00019 0.03000 0.00637 0.03526 2.03575 D12 3.09914 0.00032 0.02102 0.01609 0.03582 3.13497 D13 0.93973 0.00051 0.02563 0.00069 0.02712 0.96684 D14 -0.29790 -0.00020 0.01646 -0.00793 0.00836 -0.28954 D15 2.82837 0.00088 0.12269 0.03597 0.16370 2.99207 D16 1.59074 0.00017 0.11352 0.02735 0.14494 1.73568 D17 -1.79662 0.00029 0.08864 0.02869 0.11565 -1.68097 D18 1.34183 0.00028 0.08944 0.02856 0.11632 1.45815 D19 -2.74095 0.00000 0.00293 0.00502 0.01210 -2.72885 D20 0.39751 -0.00001 0.00373 0.00489 0.01277 0.41028 D21 2.59665 0.00002 -0.00648 0.00020 -0.00552 2.59114 D22 -0.54808 0.00001 -0.00568 0.00007 -0.00485 -0.55293 D23 1.78998 -0.00018 -0.08902 -0.02627 -0.11851 1.67147 D24 -1.35475 -0.00019 -0.08822 -0.02640 -0.11784 -1.47259 D25 -0.51640 0.00030 -0.00045 0.00326 0.00259 -0.51381 D26 0.50807 -0.00024 0.00236 -0.00207 0.00005 0.50812 D27 0.58753 -0.00041 0.01336 -0.00679 0.00724 0.59477 D28 -0.71341 0.00029 -0.02092 0.00804 -0.01371 -0.72712 D29 0.01532 -0.00033 -0.06567 0.01836 -0.04737 -0.03205 D30 -1.21670 0.00018 -0.02483 0.01623 -0.00781 -1.22452 D31 1.29687 -0.00006 0.02747 -0.01617 0.01054 1.30741 D32 0.02304 0.00039 0.05963 -0.01658 0.04357 0.06661 D33 -0.83917 0.00023 0.02204 -0.00075 0.02112 -0.81805 D34 0.31670 -0.00012 0.00879 -0.00911 -0.00014 0.31656 D35 0.16584 0.00023 0.02198 0.00087 0.02259 0.18843 D36 1.32171 -0.00011 0.00874 -0.00749 0.00134 1.32305 D37 1.59722 0.00010 0.01599 0.00169 0.01762 1.61484 D38 0.33582 -0.00024 0.00146 -0.00153 0.00019 0.33601 D39 0.87762 0.00037 0.03036 -0.00264 0.02789 0.90551 D40 -0.38379 0.00003 0.01582 -0.00586 0.01046 -0.37333 D41 -1.66923 -0.00024 -0.01459 -0.00199 -0.01723 -1.68646 D42 -0.24033 0.00032 0.00177 0.00055 0.00252 -0.23781 D43 -0.94510 -0.00039 -0.02697 0.00436 -0.02356 -0.96866 D44 0.48381 0.00017 -0.01061 0.00689 -0.00381 0.47999 D45 -0.16364 -0.00024 -0.02173 -0.00116 -0.02272 -0.18635 D46 -1.34104 0.00003 -0.01264 0.00739 -0.00528 -1.34633 D47 0.82849 -0.00030 -0.02422 -0.00047 -0.02452 0.80397 D48 -0.34891 -0.00004 -0.01513 0.00809 -0.00709 -0.35600 D49 0.79835 -0.00030 -0.01919 0.00026 -0.01870 0.77964 D50 -0.38231 -0.00009 -0.00749 0.00730 -0.00030 -0.38261 D51 -0.16678 -0.00022 -0.02229 -0.00068 -0.02280 -0.18958 D52 -1.34744 -0.00001 -0.01059 0.00636 -0.00440 -1.35184 D53 -1.68702 0.00003 -0.00499 0.00580 0.00010 -1.68692 D54 -0.53931 0.00035 -0.01743 0.00833 -0.00956 -0.54886 D55 -0.66824 -0.00061 0.00949 -0.00355 0.00590 -0.66234 D56 0.47948 -0.00029 -0.00296 -0.00102 -0.00375 0.47572 D57 1.76082 0.00003 0.01823 -0.00667 0.01243 1.77325 D58 0.74691 -0.00014 0.03015 -0.01078 0.02028 0.76719 D59 0.66451 0.00053 -0.00423 0.00265 -0.00146 0.66306 D60 -0.34939 0.00036 0.00769 -0.00146 0.00639 -0.34300 D61 0.16283 0.00024 0.02181 0.00112 0.02277 0.18560 D62 1.30208 0.00007 0.00942 -0.00402 0.00497 1.30705 D63 -0.83220 0.00028 0.01583 0.00111 0.01686 -0.81533 D64 0.30705 0.00012 0.00344 -0.00403 -0.00094 0.30611 D65 -0.96516 -0.00005 0.06349 -0.02450 0.03948 -0.92568 D66 -0.03336 0.00023 0.05803 -0.01683 0.04146 0.00811 D67 0.03279 -0.00023 0.01246 -0.01445 -0.00170 0.03110 D68 0.96460 0.00004 0.00699 -0.00677 0.00029 0.96489 D69 2.10033 -0.00006 0.02622 -0.01269 0.01331 2.11364 D70 0.92541 -0.00025 0.01920 -0.01496 0.00377 0.92919 D71 0.15598 0.00016 0.00034 0.01060 0.01071 0.16670 D72 -1.01893 -0.00002 -0.00668 0.00832 0.00117 -1.01776 D73 -0.06521 0.00014 -0.00809 0.00400 -0.00455 -0.06977 D74 1.00401 0.00011 -0.00722 0.00245 -0.00490 0.99911 D75 -1.06624 0.00001 -0.00193 0.00074 -0.00118 -1.06742 D76 0.00298 -0.00002 -0.00106 -0.00081 -0.00153 0.00145 D77 -1.03809 -0.00008 -0.00570 -0.00130 -0.00718 -1.04527 D78 0.01994 0.00006 -0.00125 0.00111 -0.00010 0.01984 D79 -0.00296 0.00002 0.00106 0.00080 0.00152 -0.00144 D80 1.05508 0.00017 0.00552 0.00321 0.00860 1.06367 D81 1.10944 0.00001 -0.00480 -0.00028 -0.00531 1.10413 D82 0.03394 0.00001 -0.00106 -0.00023 -0.00137 0.03258 D83 -0.00296 0.00003 0.00106 0.00082 0.00153 -0.00143 D84 -1.07846 0.00003 0.00480 0.00086 0.00547 -1.07299 D85 -0.09278 -0.00039 0.00052 -0.00343 -0.00291 -0.09569 D86 0.99205 -0.00015 -0.00397 -0.00096 -0.00440 0.98765 D87 -1.08187 -0.00027 0.00344 -0.00327 -0.00003 -1.08190 D88 0.00296 -0.00002 -0.00106 -0.00080 -0.00152 0.00144 D89 -2.06867 0.00003 -0.02181 0.01139 -0.00978 -2.07845 D90 -0.08022 0.00008 0.00790 -0.00793 0.00009 -0.08013 D91 -1.04946 0.00005 -0.02026 0.01391 -0.00579 -1.05526 D92 0.93899 0.00010 0.00945 -0.00541 0.00408 0.94306 D93 0.95503 -0.00009 -0.06068 0.02061 -0.04044 0.91459 D94 0.00857 0.00008 -0.01417 0.00999 -0.00388 0.00469 D95 -0.04083 -0.00040 -0.05127 0.01382 -0.03838 -0.07921 D96 -0.98729 -0.00023 -0.00476 0.00321 -0.00182 -0.98911 D97 3.13842 -0.00001 0.00025 0.00005 0.00032 3.13874 D98 -0.00269 -0.00001 0.00059 -0.00016 0.00045 -0.00224 D99 -0.00018 0.00000 -0.00048 0.00020 -0.00028 -0.00045 D100 -3.14128 0.00000 -0.00013 -0.00001 -0.00015 -3.14143 D101 -3.13812 0.00000 -0.00042 0.00001 -0.00039 -3.13851 D102 0.00459 -0.00001 -0.00066 -0.00065 -0.00131 0.00328 D103 0.00031 0.00000 0.00040 -0.00010 0.00031 0.00062 D104 -3.14017 -0.00002 0.00016 -0.00076 -0.00060 -3.14077 D105 0.00002 0.00000 0.00024 -0.00015 0.00010 0.00012 D106 3.14143 0.00000 0.00024 -0.00002 0.00022 -3.14153 D107 3.14111 0.00000 -0.00011 0.00007 -0.00004 3.14107 D108 -0.00066 0.00000 -0.00011 0.00020 0.00008 -0.00058 D109 -0.00028 0.00000 -0.00011 -0.00005 -0.00016 -0.00044 D110 -3.14133 -0.00001 -0.00003 -0.00031 -0.00035 3.14151 D111 3.14015 0.00001 0.00015 0.00064 0.00080 3.14095 D112 -0.00090 0.00001 0.00023 0.00038 0.00060 -0.00029 D113 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D114 -3.14126 -0.00001 0.00007 -0.00015 -0.00008 -3.14134 D115 -3.14140 -0.00001 0.00006 -0.00013 -0.00007 -3.14147 D116 0.00051 -0.00001 0.00007 -0.00028 -0.00021 0.00030 D117 0.00011 0.00000 -0.00013 0.00010 -0.00003 0.00008 D118 3.14139 0.00001 -0.00013 0.00024 0.00011 3.14149 D119 3.14115 0.00001 -0.00020 0.00037 0.00017 3.14132 D120 -0.00076 0.00001 -0.00021 0.00051 0.00030 -0.00046 Item Value Threshold Converged? Maximum Force 0.003447 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.206268 0.001800 NO RMS Displacement 0.039172 0.001200 NO Predicted change in Energy=-5.243575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 23:14:04 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.077846 -0.009004 0.023403 2 29 0 -1.483372 0.032018 5.967658 3 29 0 2.114558 -0.078573 4.284911 4 29 0 -2.015301 0.049916 3.615465 5 29 0 -0.015240 -1.287331 4.125661 6 29 0 1.618505 -1.297488 2.082688 7 29 0 -0.806886 -1.089013 1.727245 8 29 0 -0.836371 1.362200 1.783809 9 29 0 1.603335 1.148624 2.144828 10 29 0 0.040687 1.280488 4.182510 11 7 0 0.454530 -0.007587 -1.928000 12 6 0 1.382123 0.020994 -2.921844 13 6 0 -0.862656 -0.037303 -2.259507 14 6 0 1.026193 0.020338 -4.280293 15 1 0 2.423565 0.044047 -2.613977 16 6 0 -1.299078 -0.040239 -3.595266 17 1 0 -1.569817 -0.058708 -1.435714 18 6 0 -0.338930 -0.010880 -4.623437 19 1 0 1.799769 0.043711 -5.041391 20 1 0 -2.361769 -0.064560 -3.815160 21 1 0 -0.646384 -0.012453 -5.666184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.472688 0.000000 3 Cu 4.386349 3.973534 0.000000 4 Cu 4.740669 2.411654 4.185738 0.000000 5 Cu 4.433676 2.699823 2.454078 2.459424 0.000000 6 Cu 2.488606 5.146088 2.565464 4.167667 2.615906 7 Cu 2.760745 4.437955 4.012166 2.514518 2.533462 8 Cu 2.939976 4.437633 4.127871 2.543016 3.630226 9 Cu 2.473194 5.038710 2.519387 4.057642 3.532331 10 Cu 4.476233 2.658606 2.481627 2.462303 2.569056 11 N 2.048536 8.130095 6.431252 6.069051 6.205260 12 C 2.961075 9.339937 7.244563 7.367478 7.302853 13 C 2.996335 8.250838 7.189917 5.987612 6.561330 14 C 4.304106 10.550761 8.634642 8.461357 8.570569 15 H 2.961342 9.429144 6.906893 7.649151 7.289929 16 C 4.329608 9.564972 8.587873 7.246775 7.925667 17 H 3.023510 7.404433 6.804452 5.071950 5.903823 18 C 4.858022 10.652834 9.240284 8.407938 8.847645 19 H 5.116257 11.488181 9.332414 9.460230 9.439321 20 H 5.154474 9.822649 9.254666 7.439579 8.370066 21 H 5.945114 11.663996 10.327219 9.382262 9.894639 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.460147 0.000000 8 Cu 3.631761 2.452043 0.000000 9 Cu 2.446948 3.315202 2.475504 0.000000 10 Cu 3.680315 3.515855 2.555323 2.571265 0.000000 11 N 4.370847 4.015156 4.161763 4.386857 6.258493 12 C 5.180696 5.257177 5.372497 5.195349 7.338775 13 C 5.157410 4.123518 4.278750 5.185142 6.637181 14 C 6.524954 6.378194 6.484063 6.548917 8.612679 15 H 4.950404 5.528639 5.630740 4.953695 7.307470 16 C 6.506314 5.447137 5.578116 6.541107 8.002067 17 H 4.907049 3.412903 3.594754 4.934251 5.995966 18 C 7.103452 6.458523 6.571575 7.136264 8.908223 19 H 7.251494 7.341127 7.434447 7.273319 9.471237 20 H 7.221309 5.846830 5.975863 7.260532 8.458349 21 H 8.174721 7.473121 7.578137 8.211044 9.956934 11 12 13 14 15 11 N 0.000000 12 C 1.359768 0.000000 13 C 1.358587 2.341179 0.000000 14 C 2.420921 1.404304 2.766704 0.000000 15 H 2.085744 1.086239 3.306284 2.174815 0.000000 16 C 2.419914 2.765155 1.405249 2.424834 3.850728 17 H 2.083972 3.305886 1.085895 3.851902 4.164848 18 C 2.809799 2.420425 2.421395 1.407936 3.416479 19 H 3.391976 2.160422 3.851486 1.085465 2.506284 20 H 3.390598 3.849942 2.160588 3.420796 4.934983 21 H 3.896929 3.412823 3.413626 2.172391 4.329405 16 17 18 19 20 16 C 0.000000 17 H 2.176534 0.000000 18 C 1.407083 3.417447 0.000000 19 H 3.420698 4.936142 2.179839 0.000000 20 H 1.085475 2.507785 2.179007 4.339788 0.000000 21 H 2.171517 4.330328 1.087130 2.525308 2.524193 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2845688 0.0977287 0.0874767 Leave Link 202 at Tue Jul 29 23:14:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3683.2571074323 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 23:14:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6819 LenP2D= 26469. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 23:14:46 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 23:14:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2353.33312117377 Leave Link 401 at Tue Jul 29 23:15:22 2008, MaxMem= 1009254400 cpu: 51.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07429118927 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07429118927 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 GapD= 0.065 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.75D-04 MaxDP=1.50D-02 OVMax= 1.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.87D-04 CP: 1.00D+00 E= -2210.07571183496 Delta-E= -0.001420645692 Rises=F Damp=T DIIS: error= 1.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07571183496 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 4.57D-04 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: -0.830D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.821D+00 0.182D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=8.34D-03 DE=-1.42D-03 OVMax= 7.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 2.04D+00 E= -2210.07671276100 Delta-E= -0.001000926045 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07671276100 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 4.57D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.729D+00 0.142D+01 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D+00 0.303D+00 0.853D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.11D-04 MaxDP=1.32D-02 DE=-1.00D-03 OVMax= 2.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-04 CP: 1.00D+00 2.24D+00 -1.10D+00 E= -2210.07341172961 Delta-E= 0.003301031393 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07671276100 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 4.57D-04 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.447D+00 0.858D+00 0.471D+00 0.118D+00 Coeff-En: 0.000D+00 0.000D+00 0.788D+00 0.212D+00 Coeff: -0.674D-01 0.129D+00 0.740D+00 0.198D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=6.66D-03 DE= 3.30D-03 OVMax= 1.42D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 1.00D+00 2.17D+00 -1.56D-02 2.96D-01 E= -2210.07708522441 Delta-E= -0.003673494801 Rises=F Damp=F DIIS: error= 8.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07708522441 IErMin= 5 ErrMin= 8.97D-04 ErrMax= 8.97D-04 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 4.57D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 Coeff-Com: -0.112D+00 0.209D+00 0.481D+00 0.939D-01 0.328D+00 Coeff-En: 0.000D+00 0.000D+00 0.343D+00 0.000D+00 0.657D+00 Coeff: -0.111D+00 0.207D+00 0.479D+00 0.931D-01 0.331D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.45D-05 MaxDP=3.04D-03 DE=-3.67D-03 OVMax= 2.93D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 2.13D+00 3.76D-01 1.99D-01 4.26D-01 E= -2210.07732486379 Delta-E= -0.000239639377 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07732486379 IErMin= 6 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 3.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-01-0.831D-01 0.217D+00 0.312D-01 0.252D+00 0.541D+00 Coeff: 0.411D-01-0.831D-01 0.217D+00 0.312D-01 0.252D+00 0.541D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=2.02D-04 DE=-2.40D-04 OVMax= 5.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 2.13D+00 3.78D-01 2.17D-01 4.99D-01 CP: 7.22D-01 E= -2210.07732573995 Delta-E= -0.000000876158 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07732573995 IErMin= 7 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 8.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-01-0.844D-01 0.104D+00 0.110D-01 0.151D+00 0.389D+00 Coeff-Com: 0.386D+00 Coeff: 0.427D-01-0.844D-01 0.104D+00 0.110D-01 0.151D+00 0.389D+00 Coeff: 0.386D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=7.23D-05 DE=-8.76D-07 OVMax= 1.61D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 2.13D+00 3.81D-01 2.21D-01 5.19D-01 CP: 7.13D-01 6.45D-01 E= -2210.07732589066 Delta-E= -0.000000150711 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07732589066 IErMin= 8 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01-0.396D-01 0.237D-01 0.397D-03 0.481D-01 0.149D+00 Coeff-Com: 0.260D+00 0.537D+00 Coeff: 0.203D-01-0.396D-01 0.237D-01 0.397D-03 0.481D-01 0.149D+00 Coeff: 0.260D+00 0.537D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.47D-05 DE=-1.51D-07 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 2.13D+00 3.83D-01 2.21D-01 5.26D-01 CP: 7.19D-01 6.99D-01 7.84D-01 E= -2210.07732590896 Delta-E= -0.000000018301 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07732590896 IErMin= 9 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-02-0.144D-01 0.823D-03-0.117D-02 0.101D-01 0.477D-01 Coeff-Com: 0.118D+00 0.368D+00 0.463D+00 Coeff: 0.745D-02-0.144D-01 0.823D-03-0.117D-02 0.101D-01 0.477D-01 Coeff: 0.118D+00 0.368D+00 0.463D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=1.40D-05 DE=-1.83D-08 OVMax= 5.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.27D-01 CP: 7.34D-01 7.03D-01 9.07D-01 7.99D-01 E= -2210.07732591496 Delta-E= -0.000000006002 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07732591496 IErMin=10 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-03 0.125D-02-0.684D-02-0.944D-03-0.755D-02-0.101D-01 Coeff-Com: 0.209D-01 0.133D+00 0.353D+00 0.518D+00 Coeff: -0.583D-03 0.125D-02-0.684D-02-0.944D-03-0.755D-02-0.101D-01 Coeff: 0.209D-01 0.133D+00 0.353D+00 0.518D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=6.50D-06 DE=-6.00D-09 OVMax= 4.94D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.28D-01 CP: 7.38D-01 7.16D-01 9.27D-01 9.63D-01 8.67D-01 E= -2210.07732591644 Delta-E= -0.000000001484 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07732591644 IErMin=11 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.339D-02-0.447D-02-0.287D-03-0.681D-02-0.167D-01 Coeff-Com: -0.121D-01-0.198D-02 0.151D+00 0.409D+00 0.481D+00 Coeff: -0.171D-02 0.339D-02-0.447D-02-0.287D-03-0.681D-02-0.167D-01 Coeff: -0.121D-01-0.198D-02 0.151D+00 0.409D+00 0.481D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=5.48D-06 DE=-1.48D-09 OVMax= 2.38D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.28D-01 CP: 7.38D-01 7.39D-01 9.52D-01 9.63D-01 9.39D-01 CP: 6.75D-01 E= -2210.07732591681 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07732591681 IErMin=12 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-03 0.183D-02-0.155D-02 0.303D-05-0.290D-02-0.849D-02 Coeff-Com: -0.117D-01-0.229D-01 0.231D-01 0.145D+00 0.303D+00 0.576D+00 Coeff: -0.930D-03 0.183D-02-0.155D-02 0.303D-05-0.290D-02-0.849D-02 Coeff: -0.117D-01-0.229D-01 0.231D-01 0.145D+00 0.303D+00 0.576D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=1.44D-06 DE=-3.71D-10 OVMax= 1.05D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.28D-01 CP: 7.38D-01 7.39D-01 9.63D-01 9.96D-01 9.66D-01 CP: 7.60D-01 9.45D-01 E= -2210.07732591696 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07732591696 IErMin=13 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.408D-03-0.873D-05 0.861D-04-0.410D-03-0.176D-02 Coeff-Com: -0.569D-02-0.159D-01-0.196D-01 0.551D-02 0.106D+00 0.368D+00 Coeff-Com: 0.564D+00 Coeff: -0.210D-03 0.408D-03-0.873D-05 0.861D-04-0.410D-03-0.176D-02 Coeff: -0.569D-02-0.159D-01-0.196D-01 0.551D-02 0.106D+00 0.368D+00 Coeff: 0.564D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=7.89D-07 DE=-1.45D-10 OVMax= 4.88D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.28D-01 CP: 7.38D-01 7.39D-01 9.68D-01 1.01D+00 9.95D-01 CP: 7.90D-01 9.66D-01 8.54D-01 E= -2210.07732591694 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.07732591696 IErMin=14 ErrMin= 4.82D-08 ErrMax= 4.82D-08 EMaxC= 1.00D-01 BMatC= 9.76D-13 BMatP= 7.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.304D-04 0.179D-03 0.551D-04 0.826D-04-0.140D-03 Coeff-Com: -0.193D-02-0.673D-02-0.131D-01-0.115D-01 0.278D-01 0.151D+00 Coeff-Com: 0.346D+00 0.509D+00 Coeff: -0.170D-04 0.304D-04 0.179D-03 0.551D-04 0.826D-04-0.140D-03 Coeff: -0.193D-02-0.673D-02-0.131D-01-0.115D-01 0.278D-01 0.151D+00 Coeff: 0.346D+00 0.509D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=3.10D-07 DE= 2.09D-11 OVMax= 1.22D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 2.13D+00 3.82D-01 2.22D-01 5.28D-01 CP: 7.39D-01 7.39D-01 9.68D-01 1.01D+00 1.00D+00 CP: 8.00D-01 9.83D-01 9.30D-01 8.27D-01 E= -2210.07732591690 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2210.07732591696 IErMin=15 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 9.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-04-0.903D-04 0.145D-03 0.146D-04 0.196D-03 0.410D-03 Coeff-Com: 0.260D-03-0.749D-03-0.491D-02-0.105D-01-0.116D-01 0.973D-02 Coeff-Com: 0.987D-01 0.394D+00 0.524D+00 Coeff: 0.454D-04-0.903D-04 0.145D-03 0.146D-04 0.196D-03 0.410D-03 Coeff: 0.260D-03-0.749D-03-0.491D-02-0.105D-01-0.116D-01 0.973D-02 Coeff: 0.987D-01 0.394D+00 0.524D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.15D-09 MaxDP=1.79D-07 DE= 4.00D-11 OVMax= 6.30D-07 SCF Done: E(RB+HF-LYP) = -2210.07732592 A.U. after 15 cycles Convg = 0.6154D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521132890284D+03 PE=-1.274997378437D+04 EE= 5.335506460741D+03 Leave Link 502 at Tue Jul 29 23:25:29 2008, MaxMem= 1009254400 cpu: 2364.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6819 LenP2D= 26469. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 23:25:55 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 23:26:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 23:28:44 2008, MaxMem= 1009254400 cpu: 586.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.73762184D-02-1.12531423D-02-3.47975286D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001972871 -0.000567074 -0.000499372 2 29 0.001461428 0.000353297 -0.000956446 3 29 0.002929755 0.000107876 0.000990052 4 29 -0.003578757 0.000055565 -0.002639911 5 29 0.000033884 -0.000770243 0.001022274 6 29 -0.001114861 0.001177634 0.000508953 7 29 0.001853122 0.000663985 0.000437792 8 29 0.001432809 -0.000166069 0.000753892 9 29 -0.002200794 -0.001132543 -0.000530138 10 29 0.000228526 -0.000036574 0.001547314 11 7 0.002760763 0.000438182 0.001876608 12 6 0.001304797 -0.000038590 -0.002678595 13 6 -0.003561294 -0.000068694 -0.001690347 14 6 -0.000117429 -0.000004555 0.000921753 15 1 -0.000413470 -0.000004224 0.000320449 16 6 0.000308855 -0.000001720 0.001310173 17 1 0.000472752 0.000006273 0.000049030 18 6 0.000015806 -0.000009556 -0.001256630 19 1 -0.000037074 -0.000008853 0.000093575 20 1 0.000093303 -0.000005482 0.000057360 21 1 0.000100749 0.000011365 0.000362213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578757 RMS 0.001245752 Leave Link 716 at Tue Jul 29 23:28:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002546836 RMS 0.000375092 Search for a local minimum. Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 Trust test= 1.32D+00 RLast= 4.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00309 0.01439 0.02057 0.02064 Eigenvalues --- 0.02097 0.02114 0.02142 0.02177 0.02209 Eigenvalues --- 0.02348 0.02537 0.03048 0.03771 0.03835 Eigenvalues --- 0.05610 0.06141 0.06499 0.06900 0.07243 Eigenvalues --- 0.07338 0.07744 0.07909 0.08161 0.08456 Eigenvalues --- 0.08975 0.09216 0.09570 0.09877 0.10215 Eigenvalues --- 0.10534 0.11077 0.11482 0.11992 0.12338 Eigenvalues --- 0.12562 0.13918 0.16001 0.16001 0.16004 Eigenvalues --- 0.16137 0.17933 0.22012 0.22476 0.23321 Eigenvalues --- 0.24724 0.33178 0.33640 0.33968 0.34040 Eigenvalues --- 0.36592 0.41032 0.44324 0.45655 0.46026 Eigenvalues --- 0.54829 0.850071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.97470340D-04. Quartic linear search produced a step of 0.53101. Iteration 1 RMS(Cart)= 0.01507287 RMS(Int)= 0.00047521 Iteration 2 RMS(Cart)= 0.00036295 RMS(Int)= 0.00041736 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00041736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70278 0.00041 -0.01219 0.00698 -0.00485 4.69793 R2 5.21705 -0.00031 0.00480 -0.00785 -0.00294 5.21411 R3 5.55575 -0.00007 0.00950 -0.00436 0.00536 5.56111 R4 4.67366 0.00027 -0.00747 0.00363 -0.00355 4.67011 R5 3.87117 0.00033 -0.01913 0.00596 -0.01318 3.85799 R6 7.50889 -0.00014 0.04093 -0.03024 0.01059 7.51949 R7 4.55737 0.00070 -0.00870 0.01686 0.00791 4.56528 R8 5.10193 -0.00061 0.00992 -0.02224 -0.01220 5.08973 R9 5.02404 -0.00097 0.00223 -0.02932 -0.02709 4.99695 R10 4.63754 0.00091 0.00689 0.01026 0.01668 4.65421 R11 4.84802 0.00040 -0.02501 0.00516 -0.01957 4.82846 R12 4.76095 0.00057 -0.02358 0.00796 -0.01576 4.74519 R13 4.68959 0.00079 0.00409 0.00702 0.01116 4.70075 R14 4.64764 0.00117 0.00209 0.01587 0.01817 4.66581 R15 4.75175 -0.00012 -0.02449 -0.00216 -0.02670 4.72505 R16 4.80560 -0.00017 -0.02023 -0.00512 -0.02542 4.78019 R17 4.65308 0.00105 0.00047 0.01468 0.01508 4.66816 R18 4.94335 -0.00034 -0.01406 -0.00359 -0.01722 4.92613 R19 4.78755 0.00014 0.00940 -0.00301 0.00654 4.79409 R20 4.64900 -0.00067 -0.00779 -0.00860 -0.01627 4.63273 R21 4.62406 -0.00097 -0.02229 -0.01785 -0.04058 4.58348 R22 4.63369 -0.00035 -0.01348 -0.00526 -0.01922 4.61447 R23 4.67802 -0.00085 -0.00652 -0.01223 -0.01899 4.65903 R24 4.82886 0.00010 0.00830 -0.00234 0.00598 4.83484 R25 4.85899 -0.00028 -0.00662 -0.00240 -0.00916 4.84983 R26 2.56959 0.00160 0.00064 0.00259 0.00324 2.57283 R27 2.56736 0.00255 0.00176 0.00458 0.00634 2.57370 R28 2.65375 -0.00059 -0.00044 -0.00110 -0.00154 2.65221 R29 2.05269 -0.00031 -0.00076 -0.00068 -0.00144 2.05125 R30 2.65554 -0.00097 -0.00070 -0.00206 -0.00276 2.65277 R31 2.05204 -0.00027 -0.00085 -0.00062 -0.00148 2.05057 R32 2.66061 0.00024 0.00024 -0.00004 0.00020 2.66082 R33 2.05123 -0.00009 -0.00024 -0.00013 -0.00037 2.05087 R34 2.65900 0.00061 0.00038 0.00100 0.00138 2.66038 R35 2.05125 -0.00010 -0.00020 -0.00015 -0.00035 2.05090 R36 2.05438 -0.00038 -0.00058 -0.00090 -0.00148 2.05289 A1 1.45801 -0.00026 -0.00483 -0.00349 -0.00838 1.44963 A2 2.59579 0.00035 0.00204 0.00638 0.00555 2.60134 A3 1.36819 -0.00031 -0.00412 -0.00417 -0.00858 1.35961 A4 1.96108 0.00037 0.03440 -0.00059 0.03268 1.99376 A5 1.95191 0.00019 0.03810 -0.00401 0.03293 1.98484 A6 2.64966 -0.00002 0.01305 -0.00189 0.00812 2.65779 A7 1.35602 0.00049 -0.00720 0.01113 0.00386 1.35989 A8 0.99993 0.00018 -0.00019 0.00530 0.00500 1.00493 A9 1.77386 -0.00038 -0.00777 -0.00237 -0.01015 1.76371 A10 1.73396 -0.00044 -0.00734 -0.00363 -0.01112 1.72284 A11 1.57949 -0.00048 0.00043 -0.00671 -0.00643 1.57307 A12 1.09483 -0.00021 -0.00015 -0.00253 -0.00274 1.09209 A13 1.63403 -0.00043 -0.00021 -0.00536 -0.00559 1.62844 A14 2.24344 -0.00052 0.00877 -0.01295 -0.00415 2.23928 A15 2.21942 -0.00055 0.00565 -0.01296 -0.00728 2.21213 A16 1.62381 -0.00019 0.00574 -0.00360 0.00205 1.62587 A17 1.09835 -0.00027 0.00095 -0.00429 -0.00348 1.09486 A18 1.56882 -0.00023 0.00546 -0.00390 0.00147 1.57029 A19 2.63490 -0.00026 -0.00421 -0.00531 -0.00971 2.62519 A20 2.02386 -0.00005 -0.01097 0.00329 -0.00779 2.01607 A21 2.03915 0.00018 -0.00312 0.00251 -0.00067 2.03848 A22 1.86927 0.00001 -0.00593 0.00075 -0.00518 1.86409 A23 1.92623 -0.00025 -0.00898 -0.00268 -0.01165 1.91458 A24 2.10172 0.00034 0.00284 0.00551 0.00819 2.10992 A25 2.10430 0.00022 0.01070 0.00092 0.01164 2.11594 A26 1.84875 0.00037 0.00796 0.00365 0.01153 1.86027 A27 1.54321 0.00010 0.00416 0.00155 0.00553 1.54873 A28 1.48353 -0.00004 0.00103 -0.00039 0.00045 1.48398 A29 2.23235 0.00023 0.00190 0.00316 0.00518 2.23753 A30 1.98403 0.00027 -0.00320 0.00521 0.00201 1.98603 A31 1.98633 0.00025 -0.00286 0.00448 0.00173 1.98805 A32 1.63100 0.00007 0.00250 0.00058 0.00309 1.63409 A33 1.66417 -0.00001 -0.00091 -0.00063 -0.00143 1.66273 A34 2.08570 0.00013 -0.00176 0.00232 0.00059 2.08629 A35 1.90042 0.00020 -0.00267 0.00413 0.00150 1.90193 A36 1.88318 0.00022 -0.00268 0.00441 0.00161 1.88479 A37 1.47592 -0.00013 -0.00096 -0.00214 -0.00324 1.47268 A38 1.55636 0.00001 0.00131 0.00031 0.00158 1.55794 A39 2.14569 0.00034 0.00078 0.00595 0.00672 2.15241 A40 2.18296 0.00029 0.00857 0.00265 0.01146 2.19442 A41 1.94538 0.00042 0.00741 0.00404 0.01168 1.95706 A42 1.65957 0.00018 0.00084 0.00316 0.00422 1.66379 A43 1.64603 0.00011 0.00144 0.00186 0.00352 1.64954 A44 2.03595 0.00002 -0.00898 0.00407 -0.00498 2.03097 A45 2.59910 -0.00015 -0.00176 -0.00315 -0.00525 2.59385 A46 2.01928 0.00026 -0.00152 0.00402 0.00235 2.02162 A47 1.92099 0.00006 -0.00562 0.00128 -0.00437 1.91662 A48 1.87478 -0.00029 -0.00863 -0.00406 -0.01274 1.86203 A49 2.08138 0.00092 0.01243 0.00575 0.01818 2.09955 A50 2.12636 -0.00031 -0.01327 -0.00374 -0.01701 2.10936 A51 2.07544 -0.00061 0.00084 -0.00201 -0.00117 2.07427 A52 2.13426 -0.00008 -0.00098 0.00029 -0.00069 2.13357 A53 2.03457 -0.00040 -0.00135 -0.00291 -0.00425 2.03032 A54 2.11435 0.00047 0.00232 0.00261 0.00494 2.11929 A55 2.13304 -0.00007 -0.00088 0.00019 -0.00069 2.13236 A56 2.03387 -0.00036 -0.00034 -0.00279 -0.00313 2.03074 A57 2.11627 0.00044 0.00122 0.00260 0.00382 2.12009 A58 2.07319 0.00047 0.00067 0.00137 0.00204 2.07523 A59 2.09167 -0.00027 -0.00030 -0.00088 -0.00118 2.09048 A60 2.11833 -0.00019 -0.00037 -0.00048 -0.00086 2.11747 A61 2.07443 0.00033 0.00041 0.00122 0.00163 2.07606 A62 2.09054 -0.00021 0.00000 -0.00066 -0.00066 2.08987 A63 2.11822 -0.00013 -0.00041 -0.00055 -0.00097 2.11725 A64 2.07601 -0.00003 -0.00007 -0.00105 -0.00112 2.07488 A65 2.10368 0.00002 0.00003 0.00053 0.00056 2.10424 A66 2.10350 0.00001 0.00004 0.00052 0.00056 2.10406 D1 -0.86971 -0.00022 -0.01287 0.00056 -0.01244 -0.88215 D2 0.29399 0.00025 -0.00067 0.00581 0.00515 0.29914 D3 -3.00456 -0.00046 -0.08451 0.00986 -0.07320 -3.07776 D4 -1.84086 0.00001 -0.07231 0.01510 -0.05561 -1.89647 D5 0.61698 0.00056 -0.00585 0.01121 0.00548 0.62247 D6 -0.55806 -0.00001 -0.00691 0.00166 -0.00518 -0.56324 D7 -2.04785 0.00060 -0.02772 0.01565 -0.01191 -2.05977 D8 3.06029 0.00004 -0.02879 0.00610 -0.02258 3.03771 D9 -0.61361 -0.00054 0.00287 -0.01087 -0.00806 -0.62167 D10 0.48561 -0.00014 0.00318 -0.00376 -0.00066 0.48496 D11 2.03575 -0.00020 0.01872 -0.00753 0.01104 2.04679 D12 3.13497 0.00020 0.01902 -0.00042 0.01844 -3.12978 D13 0.96684 0.00037 0.01440 0.00171 0.01648 0.98332 D14 -0.28954 -0.00015 0.00444 -0.00402 0.00033 -0.28921 D15 2.99207 0.00056 0.08692 -0.00916 0.07930 3.07136 D16 1.73568 0.00004 0.07696 -0.01489 0.06315 1.79883 D17 -1.68097 0.00016 0.06141 -0.00766 0.05334 -1.62763 D18 1.45815 0.00014 0.06177 -0.00843 0.05293 1.51108 D19 -2.72885 0.00002 0.00642 -0.00050 0.00744 -2.72140 D20 0.41028 0.00000 0.00678 -0.00127 0.00703 0.41730 D21 2.59114 -0.00005 -0.00293 0.00057 -0.00249 2.58865 D22 -0.55293 -0.00008 -0.00257 -0.00020 -0.00290 -0.55583 D23 1.67147 0.00000 -0.06293 0.01254 -0.05138 1.62009 D24 -1.47259 -0.00002 -0.06257 0.01177 -0.05179 -1.52438 D25 -0.51381 0.00024 0.00138 0.00352 0.00485 -0.50896 D26 0.50812 -0.00020 0.00003 -0.00301 -0.00305 0.50507 D27 0.59477 -0.00041 0.00385 -0.00867 -0.00474 0.59003 D28 -0.72712 0.00031 -0.00728 0.00757 0.00017 -0.72696 D29 -0.03205 -0.00014 -0.02515 0.01006 -0.01489 -0.04694 D30 -1.22452 0.00017 -0.00415 0.00594 0.00169 -1.22283 D31 1.30741 -0.00005 0.00560 -0.00435 0.00132 1.30873 D32 0.06661 0.00025 0.02314 -0.00637 0.01680 0.08341 D33 -0.81805 0.00018 0.01122 0.00064 0.01179 -0.80626 D34 0.31656 0.00000 -0.00007 -0.00106 -0.00112 0.31545 D35 0.18843 0.00013 0.01200 0.00099 0.01293 0.20136 D36 1.32305 -0.00006 0.00071 -0.00071 0.00003 1.32307 D37 1.61484 0.00004 0.00936 -0.00190 0.00763 1.62247 D38 0.33601 -0.00014 0.00010 -0.00238 -0.00220 0.33381 D39 0.90551 0.00025 0.01481 -0.00003 0.01496 0.92047 D40 -0.37333 0.00007 0.00556 -0.00051 0.00513 -0.36820 D41 -1.68646 -0.00021 -0.00915 -0.00093 -0.01046 -1.69692 D42 -0.23781 0.00024 0.00134 0.00364 0.00506 -0.23274 D43 -0.96866 -0.00032 -0.01251 -0.00107 -0.01398 -0.98264 D44 0.47999 0.00013 -0.00202 0.00351 0.00155 0.48154 D45 -0.18635 -0.00014 -0.01206 -0.00115 -0.01322 -0.19957 D46 -1.34633 -0.00001 -0.00281 0.00062 -0.00220 -1.34853 D47 0.80397 -0.00024 -0.01302 -0.00207 -0.01502 0.78895 D48 -0.35600 -0.00011 -0.00376 -0.00029 -0.00401 -0.36001 D49 0.77964 -0.00020 -0.00993 -0.00226 -0.01216 0.76749 D50 -0.38261 -0.00019 -0.00016 -0.00235 -0.00258 -0.38519 D51 -0.18958 -0.00012 -0.01211 -0.00085 -0.01291 -0.20250 D52 -1.35184 -0.00011 -0.00234 -0.00094 -0.00334 -1.35518 D53 -1.68692 0.00000 0.00005 0.00181 0.00166 -1.68526 D54 -0.54886 0.00044 -0.00508 0.00948 0.00433 -0.54454 D55 -0.66234 -0.00065 0.00313 -0.01201 -0.00895 -0.67129 D56 0.47572 -0.00021 -0.00199 -0.00434 -0.00628 0.46944 D57 1.77325 0.00001 0.00660 -0.00284 0.00393 1.77718 D58 0.76719 -0.00024 0.01077 -0.00747 0.00347 0.77066 D59 0.66306 0.00055 -0.00077 0.00964 0.00895 0.67201 D60 -0.34300 0.00030 0.00339 0.00501 0.00849 -0.33451 D61 0.18560 0.00013 0.01209 0.00109 0.01317 0.19878 D62 1.30705 0.00014 0.00264 0.00160 0.00411 1.31116 D63 -0.81533 0.00019 0.00895 0.00293 0.01189 -0.80345 D64 0.30611 0.00020 -0.00050 0.00344 0.00282 0.30893 D65 -0.92568 -0.00010 0.02096 -0.01406 0.00662 -0.91906 D66 0.00811 0.00004 0.02202 -0.01060 0.01119 0.01930 D67 0.03110 -0.00007 -0.00090 -0.00315 -0.00404 0.02706 D68 0.96489 0.00007 0.00015 0.00031 0.00053 0.96542 D69 2.11364 -0.00015 0.00707 -0.00615 0.00111 2.11475 D70 0.92919 -0.00023 0.00200 -0.00668 -0.00457 0.92462 D71 0.16670 0.00001 0.00569 -0.00033 0.00533 0.17202 D72 -1.01776 -0.00007 0.00062 -0.00086 -0.00035 -1.01811 D73 -0.06977 0.00007 -0.00242 0.00269 0.00018 -0.06959 D74 0.99911 0.00005 -0.00260 0.00142 -0.00120 0.99791 D75 -1.06742 -0.00002 -0.00063 0.00033 -0.00027 -1.06770 D76 0.00145 -0.00004 -0.00081 -0.00094 -0.00165 -0.00020 D77 -1.04527 -0.00010 -0.00381 0.00039 -0.00355 -1.04882 D78 0.01984 0.00007 -0.00005 0.00178 0.00172 0.02156 D79 -0.00144 0.00004 0.00081 0.00093 0.00163 0.00020 D80 1.06367 0.00022 0.00456 0.00233 0.00690 1.07058 D81 1.10413 0.00003 -0.00282 0.00156 -0.00134 1.10280 D82 0.03258 0.00001 -0.00073 0.00048 -0.00028 0.03229 D83 -0.00143 0.00004 0.00081 0.00093 0.00163 0.00020 D84 -1.07299 0.00003 0.00290 -0.00014 0.00269 -1.07031 D85 -0.09569 -0.00031 -0.00155 -0.00596 -0.00762 -0.10331 D86 0.98765 -0.00013 -0.00234 -0.00252 -0.00475 0.98290 D87 -1.08190 -0.00022 -0.00002 -0.00438 -0.00451 -1.08641 D88 0.00144 -0.00004 -0.00081 -0.00094 -0.00164 -0.00020 D89 -2.07845 0.00010 -0.00520 0.00427 -0.00094 -2.07939 D90 -0.08013 0.00017 0.00005 0.00260 0.00266 -0.07748 D91 -1.05526 0.00003 -0.00308 0.00267 -0.00045 -1.05571 D92 0.94306 0.00010 0.00216 0.00100 0.00315 0.94621 D93 0.91459 -0.00008 -0.02147 0.00881 -0.01251 0.90208 D94 0.00469 -0.00006 -0.00206 0.00025 -0.00167 0.00302 D95 -0.07921 -0.00030 -0.02038 0.00387 -0.01657 -0.09578 D96 -0.98911 -0.00028 -0.00096 -0.00470 -0.00573 -0.99484 D97 3.13874 -0.00001 0.00017 -0.00045 -0.00028 3.13846 D98 -0.00224 -0.00002 0.00024 -0.00053 -0.00029 -0.00253 D99 -0.00045 0.00001 -0.00015 0.00030 0.00015 -0.00031 D100 -3.14143 0.00001 -0.00008 0.00022 0.00014 -3.14129 D101 -3.13851 0.00001 -0.00021 0.00036 0.00015 -3.13836 D102 0.00328 0.00001 -0.00069 0.00051 -0.00018 0.00310 D103 0.00062 -0.00001 0.00016 -0.00039 -0.00023 0.00039 D104 -3.14077 -0.00001 -0.00032 -0.00025 -0.00057 -3.14134 D105 0.00012 0.00000 0.00005 -0.00001 0.00004 0.00016 D106 -3.14153 0.00000 0.00012 0.00001 0.00013 -3.14140 D107 3.14107 0.00000 -0.00002 0.00007 0.00005 3.14112 D108 -0.00058 0.00000 0.00004 0.00009 0.00013 -0.00044 D109 -0.00044 0.00000 -0.00008 0.00020 0.00012 -0.00032 D110 3.14151 0.00000 -0.00018 0.00019 0.00001 3.14152 D111 3.14095 0.00000 0.00042 0.00004 0.00047 3.14141 D112 -0.00029 0.00000 0.00032 0.00004 0.00036 0.00007 D113 0.00007 0.00000 0.00003 -0.00019 -0.00016 -0.00009 D114 -3.14134 0.00000 -0.00004 -0.00032 -0.00037 3.14148 D115 -3.14147 0.00000 -0.00004 -0.00020 -0.00024 3.14147 D116 0.00030 -0.00001 -0.00011 -0.00034 -0.00045 -0.00015 D117 0.00008 0.00000 -0.00002 0.00010 0.00008 0.00017 D118 3.14149 0.00001 0.00006 0.00023 0.00029 -3.14140 D119 3.14132 0.00000 0.00009 0.00010 0.00019 3.14151 D120 -0.00046 0.00001 0.00016 0.00024 0.00040 -0.00006 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.085872 0.001800 NO RMS Displacement 0.014852 0.001200 NO Predicted change in Energy=-2.462129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 23:29:07 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.032405 -0.005425 0.021923 2 29 0 -1.447061 0.029799 5.990357 3 29 0 2.137089 -0.076802 4.265231 4 29 0 -2.015217 0.046694 3.642335 5 29 0 -0.001581 -1.291999 4.141665 6 29 0 1.593026 -1.283103 2.079500 7 29 0 -0.828168 -1.080845 1.752489 8 29 0 -0.859719 1.360020 1.815122 9 29 0 1.574052 1.141465 2.142930 10 29 0 0.051486 1.277586 4.204426 11 7 0 0.454119 -0.005640 -1.936025 12 6 0 1.386718 0.019569 -2.927617 13 6 0 -0.864687 -0.034229 -2.274882 14 6 0 1.035253 0.016731 -4.286384 15 1 0 2.424947 0.041585 -2.611618 16 6 0 -1.293076 -0.039003 -3.611698 17 1 0 -1.572889 -0.053406 -1.452961 18 6 0 -0.328229 -0.013007 -4.636557 19 1 0 1.812008 0.037286 -5.044041 20 1 0 -2.354500 -0.062259 -3.836837 21 1 0 -0.630664 -0.015821 -5.679951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.463064 0.000000 3 Cu 4.385326 3.979140 0.000000 4 Cu 4.732664 2.415842 4.200583 0.000000 5 Cu 4.438094 2.693367 2.462902 2.469040 0.000000 6 Cu 2.486037 5.124514 2.555110 4.150931 2.606794 7 Cu 2.759189 4.424487 4.014315 2.500390 2.536925 8 Cu 2.942811 4.421204 4.128965 2.529567 3.630758 9 Cu 2.471317 5.016535 2.511046 4.040989 3.521266 10 Cu 4.483487 2.644270 2.487530 2.470283 2.570899 11 N 2.041562 8.151275 6.425966 6.100694 6.229021 12 C 2.970849 9.357386 7.232524 7.398525 7.322727 13 C 2.979110 8.285978 7.196218 6.028576 6.595377 14 C 4.308365 10.572297 8.622814 8.495344 8.591846 15 H 2.979416 9.433269 6.883889 7.669877 7.298857 16 C 4.314185 9.603537 8.591477 7.290393 7.959434 17 H 2.994185 7.444847 6.816319 5.115440 5.941629 18 C 4.853124 10.685735 9.237083 8.449234 8.876919 19 H 5.125778 11.505631 9.315645 9.492148 9.456918 20 H 5.134626 9.869431 9.263806 7.487657 8.408625 21 H 5.939467 11.698918 10.323314 9.424750 9.924137 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.451535 0.000000 8 Cu 3.615516 2.441872 0.000000 9 Cu 2.425472 3.295720 2.465455 0.000000 10 Cu 3.667258 3.513969 2.558488 2.566419 0.000000 11 N 4.365028 4.050366 4.202654 4.382690 6.286010 12 C 5.177909 5.293395 5.416351 5.196555 7.364203 13 C 5.153705 4.161305 4.321121 5.181386 6.673954 14 C 6.521132 6.414438 6.528685 6.549153 8.640105 15 H 4.945047 5.557701 5.667745 4.953734 7.322532 16 C 6.501316 5.484166 5.620982 6.536794 8.039468 17 H 4.900353 3.447485 3.631357 4.925585 6.034581 18 C 7.099985 6.496932 6.617541 7.135329 8.942751 19 H 7.248188 7.376556 7.479029 7.275190 9.495890 20 H 7.216403 5.882838 6.016801 7.255349 8.499757 21 H 8.170672 7.510955 7.623747 8.209601 9.991953 11 12 13 14 15 11 N 0.000000 12 C 1.361481 0.000000 13 C 1.361943 2.344734 0.000000 14 C 2.421240 1.403490 2.767402 0.000000 15 H 2.083943 1.085477 3.307692 2.176398 0.000000 16 C 2.421091 2.766350 1.403787 2.424752 3.851019 17 H 2.084320 3.307446 1.085113 3.851702 4.163436 18 C 2.811582 2.421276 2.421930 1.408044 3.418089 19 H 3.391971 2.158805 3.852019 1.085272 2.508464 20 H 3.391848 3.850985 2.158711 3.420345 4.935085 21 H 3.897927 3.412685 3.413151 2.172180 4.330671 16 17 18 19 20 16 C 0.000000 17 H 2.176843 0.000000 18 C 1.407814 3.418492 0.000000 19 H 3.420376 4.935748 2.179263 0.000000 20 H 1.085288 2.508756 2.178934 4.339014 0.000000 21 H 2.171865 4.330894 1.086345 2.524648 2.524052 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2868626 0.0973848 0.0872768 Leave Link 202 at Tue Jul 29 23:29:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3685.7062777612 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 23:29:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6814 LenP2D= 26454. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 23:29:47 2008, MaxMem= 1009254400 cpu: 22.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 23:29:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2355.13060694373 Leave Link 401 at Tue Jul 29 23:30:23 2008, MaxMem= 1009254400 cpu: 55.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07720995190 DIIS: error= 6.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07720995190 IErMin= 1 ErrMin= 6.57D-04 ErrMax= 6.57D-04 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=1.06D-02 OVMax= 9.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.85D-04 CP: 1.00D+00 E= -2210.07762979932 Delta-E= -0.000419847428 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07762979932 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.166D+00 0.834D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.165D+00 0.835D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=3.39D-03 DE=-4.20D-04 OVMax= 3.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 9.86D-01 E= -2210.07753022021 Delta-E= 0.000099579110 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07762979932 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 4.46D-05 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.738D-02 0.677D+00 0.331D+00 Coeff-En: 0.000D+00 0.729D+00 0.271D+00 Coeff: -0.222D-02 0.713D+00 0.289D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.98D-03 DE= 9.96D-05 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 1.02D+00 4.55D-01 E= -2210.07766508891 Delta-E= -0.000134868694 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07766508891 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.138D-01 0.429D+00 0.187D+00 0.397D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D-01 0.429D+00 0.187D+00 0.398D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=5.46D-04 DE=-1.35D-04 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.04D+00 4.06D-01 6.39D-01 E= -2210.07767078990 Delta-E= -0.000005700994 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07767078990 IErMin= 5 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 5.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-02 0.176D+00 0.738D-01 0.265D+00 0.493D+00 Coeff: -0.754D-02 0.176D+00 0.738D-01 0.265D+00 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=2.74D-04 DE=-5.70D-06 OVMax= 5.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 1.00D+00 1.04D+00 4.02D-01 6.12D-01 7.71D-01 E= -2210.07767129503 Delta-E= -0.000000505125 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07767129503 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03-0.924D-02-0.750D-02 0.639D-01 0.355D+00 0.599D+00 Coeff: -0.848D-03-0.924D-02-0.750D-02 0.639D-01 0.355D+00 0.599D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=7.65D-05 DE=-5.05D-07 OVMax= 4.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.04D+00 4.04D-01 6.68D-01 8.78D-01 CP: 8.48D-01 E= -2210.07767145680 Delta-E= -0.000000161775 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07767145680 IErMin= 7 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.333D-01-0.159D-01 0.632D-02 0.195D+00 0.401D+00 Coeff-Com: 0.446D+00 Coeff: 0.481D-03-0.333D-01-0.159D-01 0.632D-02 0.195D+00 0.401D+00 Coeff: 0.446D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.60D-05 DE=-1.62D-07 OVMax= 1.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.04D+00 4.09D-01 6.78D-01 9.19D-01 CP: 8.51D-01 8.71D-01 E= -2210.07767148670 Delta-E= -0.000000029900 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07767148670 IErMin= 8 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 4.25D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.221D-01-0.999D-02-0.672D-02 0.758D-01 0.175D+00 Coeff-Com: 0.318D+00 0.469D+00 Coeff: 0.515D-03-0.221D-01-0.999D-02-0.672D-02 0.758D-01 0.175D+00 Coeff: 0.318D+00 0.469D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=1.71D-05 DE=-2.99D-08 OVMax= 8.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.04D+00 4.10D-01 6.83D-01 9.39D-01 CP: 8.55D-01 9.09D-01 8.06D-01 E= -2210.07767149173 Delta-E= -0.000000005030 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07767149173 IErMin= 9 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 4.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.757D-02-0.367D-02-0.548D-02 0.127D-02 0.210D-01 Coeff-Com: 0.948D-01 0.329D+00 0.571D+00 Coeff: 0.273D-03-0.757D-02-0.367D-02-0.548D-02 0.127D-02 0.210D-01 Coeff: 0.948D-01 0.329D+00 0.571D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=9.94D-06 DE=-5.03D-09 OVMax= 5.52D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.04D+00 4.10D-01 6.87D-01 9.45D-01 CP: 8.77D-01 9.40D-01 9.39D-01 9.35D-01 E= -2210.07767149344 Delta-E= -0.000000001708 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07767149344 IErMin=10 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-04-0.126D-03-0.367D-03-0.137D-02-0.150D-01-0.235D-01 Coeff-Com: -0.752D-02 0.108D+00 0.404D+00 0.536D+00 Coeff: 0.683D-04-0.126D-03-0.367D-03-0.137D-02-0.150D-01-0.235D-01 Coeff: -0.752D-02 0.108D+00 0.404D+00 0.536D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.83D-06 DE=-1.71D-09 OVMax= 3.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.04D+00 4.09D-01 6.88D-01 9.48D-01 CP: 8.82D-01 9.66D-01 9.74D-01 1.07D+00 7.88D-01 E= -2210.07767149382 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07767149382 IErMin=11 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-05 0.169D-02 0.571D-03 0.141D-03-0.124D-01-0.242D-01 Coeff-Com: -0.314D-01 0.601D-02 0.201D+00 0.448D+00 0.411D+00 Coeff: -0.740D-05 0.169D-02 0.571D-03 0.141D-03-0.124D-01-0.242D-01 Coeff: -0.314D-01 0.601D-02 0.201D+00 0.448D+00 0.411D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=2.56D-06 DE=-3.82D-10 OVMax= 1.08D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 1.04D+00 4.10D-01 6.88D-01 9.49D-01 CP: 8.83D-01 9.84D-01 9.98D-01 1.08D+00 8.62D-01 CP: 6.57D-01 E= -2210.07767149400 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07767149400 IErMin=12 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 6.42D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.104D-02 0.431D-03 0.283D-03-0.490D-02-0.107D-01 Coeff-Com: -0.170D-01-0.145D-01 0.462D-01 0.175D+00 0.235D+00 0.589D+00 Coeff: -0.163D-04 0.104D-02 0.431D-03 0.283D-03-0.490D-02-0.107D-01 Coeff: -0.170D-01-0.145D-01 0.462D-01 0.175D+00 0.235D+00 0.589D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=6.59D-07 DE=-1.77D-10 OVMax= 4.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.04D+00 4.10D-01 6.88D-01 9.50D-01 CP: 8.82D-01 9.85D-01 1.01D+00 1.11D+00 8.79D-01 CP: 6.95D-01 8.83D-01 E= -2210.07767149400 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07767149400 IErMin=13 ErrMin= 8.06D-08 ErrMax= 8.06D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 6.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-05 0.289D-03 0.122D-03 0.227D-03-0.533D-03-0.145D-02 Coeff-Com: -0.508D-02-0.123D-01-0.798D-02 0.324D-01 0.788D-01 0.374D+00 Coeff-Com: 0.542D+00 Coeff: -0.765D-05 0.289D-03 0.122D-03 0.227D-03-0.533D-03-0.145D-02 Coeff: -0.508D-02-0.123D-01-0.798D-02 0.324D-01 0.788D-01 0.374D+00 Coeff: 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.86D-07 DE=-9.09D-13 OVMax= 1.58D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 1.00D+00 1.04D+00 4.10D-01 6.88D-01 9.49D-01 CP: 8.83D-01 9.86D-01 1.01D+00 1.11D+00 8.92D-01 CP: 7.08D-01 8.97D-01 7.72D-01 E= -2210.07767149398 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.07767149400 IErMin=14 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05 0.766D-04 0.355D-04 0.118D-03 0.187D-03 0.111D-03 Coeff-Com: -0.127D-02-0.609D-02-0.967D-02 0.916D-03 0.232D-01 0.178D+00 Coeff-Com: 0.371D+00 0.444D+00 Coeff: -0.330D-05 0.766D-04 0.355D-04 0.118D-03 0.187D-03 0.111D-03 Coeff: -0.127D-02-0.609D-02-0.967D-02 0.916D-03 0.232D-01 0.178D+00 Coeff: 0.371D+00 0.444D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=1.71D-07 DE= 2.27D-11 OVMax= 4.45D-07 SCF Done: E(RB+HF-LYP) = -2210.07767149 A.U. after 14 cycles Convg = 0.5794D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521098310855D+03 PE=-1.275480811820D+04 EE= 5.337925858089D+03 Leave Link 502 at Tue Jul 29 23:39:55 2008, MaxMem= 1009254400 cpu: 2211.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6814 LenP2D= 26454. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 23:40:17 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 23:40:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 23:43:08 2008, MaxMem= 1009254400 cpu: 583.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.23383493D-02-1.33708793D-02-3.50729463D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000881034 -0.000559595 -0.000472513 2 29 0.001297495 0.000296554 -0.000757787 3 29 0.002521901 0.000015395 0.001474181 4 29 -0.003208227 -0.000005225 -0.001488532 5 29 -0.000163352 -0.000248600 0.001068448 6 29 -0.000578680 -0.000582824 0.000302299 7 29 0.001698864 -0.000168123 -0.000242861 8 29 0.001093182 0.000783410 0.000174688 9 29 -0.001736956 0.000454637 -0.000624351 10 29 0.000013593 -0.000305180 0.001522535 11 7 0.000306610 0.000410147 -0.000155008 12 6 -0.000432198 -0.000088049 -0.000144443 13 6 -0.000087324 -0.000010754 -0.001033249 14 6 -0.000121749 -0.000006751 0.000012648 15 1 0.000188859 0.000013769 0.000022825 16 6 0.000019754 -0.000006661 0.000218351 17 1 -0.000101031 0.000007104 0.000197978 18 6 0.000226907 0.000008886 0.000115049 19 1 0.000065098 0.000002638 -0.000060552 20 1 -0.000078098 -0.000004941 -0.000022115 21 1 -0.000043614 -0.000005837 -0.000107592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208227 RMS 0.000790345 Leave Link 716 at Tue Jul 29 23:43:20 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935199 RMS 0.000249782 Search for a local minimum. Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 Trust test= 1.40D+00 RLast= 2.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00310 0.01446 0.01696 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02142 0.02177 Eigenvalues --- 0.02208 0.02348 0.03047 0.03605 0.03827 Eigenvalues --- 0.05621 0.06136 0.06488 0.06691 0.07133 Eigenvalues --- 0.07362 0.07734 0.07806 0.07948 0.08179 Eigenvalues --- 0.08985 0.09177 0.09307 0.09596 0.10099 Eigenvalues --- 0.10481 0.11069 0.11409 0.11950 0.12284 Eigenvalues --- 0.12685 0.14025 0.16001 0.16001 0.16004 Eigenvalues --- 0.16137 0.18059 0.22015 0.22872 0.23566 Eigenvalues --- 0.24589 0.33178 0.33640 0.33968 0.34045 Eigenvalues --- 0.36583 0.41035 0.44302 0.45666 0.46016 Eigenvalues --- 0.54802 0.870121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.18966120D-04. Quartic linear search produced a step of 0.65570. Iteration 1 RMS(Cart)= 0.00624708 RMS(Int)= 0.00010752 Iteration 2 RMS(Cart)= 0.00008675 RMS(Int)= 0.00009417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69793 0.00071 -0.00318 0.01229 0.00914 4.70707 R2 5.21411 -0.00025 -0.00193 -0.00941 -0.01131 5.20280 R3 5.56111 0.00008 0.00351 -0.00238 0.00109 5.56219 R4 4.67011 0.00052 -0.00233 0.00735 0.00512 4.67523 R5 3.85799 0.00094 -0.00864 0.00876 0.00012 3.85811 R6 7.51949 -0.00017 0.00695 -0.02104 -0.01409 7.50539 R7 4.56528 0.00057 0.00519 0.01064 0.01582 4.58110 R8 5.08973 -0.00051 -0.00800 -0.02080 -0.02884 5.06088 R9 4.99695 -0.00081 -0.01776 -0.02723 -0.04514 4.95181 R10 4.65421 0.00074 0.01093 0.00959 0.02037 4.67458 R11 4.82846 0.00072 -0.01283 0.01366 0.00091 4.82937 R12 4.74519 0.00089 -0.01034 0.01617 0.00597 4.75115 R13 4.70075 0.00073 0.00731 0.00869 0.01588 4.71663 R14 4.66581 0.00091 0.01191 0.01514 0.02708 4.69289 R15 4.72505 0.00029 -0.01751 0.00672 -0.01071 4.71434 R16 4.78019 0.00022 -0.01666 0.00267 -0.01391 4.76628 R17 4.66816 0.00079 0.00989 0.01313 0.02312 4.69127 R18 4.92613 -0.00010 -0.01129 0.00146 -0.00976 4.91636 R19 4.79409 0.00029 0.00429 -0.00005 0.00430 4.79839 R20 4.63273 -0.00046 -0.01067 -0.00521 -0.01587 4.61686 R21 4.58348 -0.00001 -0.02661 -0.00143 -0.02810 4.55538 R22 4.61447 0.00021 -0.01260 0.00554 -0.00730 4.60717 R23 4.65903 -0.00063 -0.01245 -0.00835 -0.02075 4.63829 R24 4.83484 0.00028 0.00392 0.00069 0.00459 4.83943 R25 4.84983 -0.00008 -0.00600 0.00119 -0.00480 4.84503 R26 2.57283 0.00003 0.00212 0.00105 0.00317 2.57600 R27 2.57370 0.00040 0.00416 0.00196 0.00612 2.57982 R28 2.65221 0.00001 -0.00101 -0.00035 -0.00136 2.65085 R29 2.05125 0.00019 -0.00095 0.00007 -0.00088 2.05038 R30 2.65277 -0.00017 -0.00181 -0.00090 -0.00271 2.65006 R31 2.05057 0.00022 -0.00097 0.00009 -0.00088 2.04969 R32 2.66082 -0.00017 0.00013 -0.00019 -0.00005 2.66076 R33 2.05087 0.00009 -0.00024 0.00006 -0.00018 2.05068 R34 2.66038 0.00001 0.00091 0.00043 0.00134 2.66172 R35 2.05090 0.00008 -0.00023 0.00004 -0.00019 2.05070 R36 2.05289 0.00012 -0.00097 -0.00013 -0.00110 2.05179 A1 1.44963 -0.00013 -0.00549 -0.00067 -0.00618 1.44344 A2 2.60134 0.00026 0.00364 0.00546 0.00848 2.60982 A3 1.35961 -0.00020 -0.00563 -0.00214 -0.00777 1.35183 A4 1.99376 0.00027 0.02143 -0.00671 0.01440 2.00816 A5 1.98484 0.00008 0.02159 -0.01075 0.01052 1.99536 A6 2.65779 -0.00010 0.00533 -0.00394 0.00083 2.65862 A7 1.35989 0.00042 0.00253 0.01098 0.01345 1.37334 A8 1.00493 0.00014 0.00328 0.00313 0.00642 1.01135 A9 1.76371 -0.00028 -0.00665 -0.00293 -0.00961 1.75410 A10 1.72284 -0.00036 -0.00729 -0.00457 -0.01188 1.71097 A11 1.57307 -0.00039 -0.00421 -0.00699 -0.01117 1.56190 A12 1.09209 -0.00019 -0.00180 -0.00468 -0.00648 1.08561 A13 1.62844 -0.00032 -0.00366 -0.00517 -0.00885 1.61959 A14 2.23928 -0.00043 -0.00272 -0.01191 -0.01465 2.22463 A15 2.21213 -0.00044 -0.00478 -0.01162 -0.01640 2.19573 A16 1.62587 -0.00014 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A35 1.90193 0.00015 0.00099 0.00295 0.00391 1.90584 A36 1.88479 0.00013 0.00106 0.00393 0.00498 1.88977 A37 1.47268 -0.00011 -0.00212 -0.00245 -0.00456 1.46813 A38 1.55794 -0.00005 0.00104 -0.00177 -0.00072 1.55722 A39 2.15241 0.00017 0.00441 0.00370 0.00798 2.16039 A40 2.19442 0.00016 0.00751 -0.00009 0.00740 2.20183 A41 1.95706 0.00032 0.00766 0.00352 0.01116 1.96822 A42 1.66379 0.00015 0.00277 0.00329 0.00606 1.66984 A43 1.64954 0.00002 0.00231 -0.00015 0.00212 1.65166 A44 2.03097 0.00010 -0.00327 0.00395 0.00063 2.03160 A45 2.59385 -0.00005 -0.00344 -0.00011 -0.00358 2.59027 A46 2.02162 0.00022 0.00154 0.00585 0.00731 2.02893 A47 1.91662 0.00009 -0.00286 0.00299 0.00010 1.91672 A48 1.86203 -0.00018 -0.00835 -0.00176 -0.01006 1.85197 A49 2.09955 -0.00021 0.01192 -0.00002 0.01189 2.11145 A50 2.10936 0.00064 -0.01115 0.00151 -0.00964 2.09972 A51 2.07427 -0.00043 -0.00077 -0.00149 -0.00226 2.07201 A52 2.13357 0.00022 -0.00045 0.00063 0.00018 2.13376 A53 2.03032 -0.00008 -0.00279 -0.00094 -0.00372 2.02660 A54 2.11929 -0.00015 0.00324 0.00030 0.00354 2.12283 A55 2.13236 0.00022 -0.00045 0.00049 0.00004 2.13239 A56 2.03074 -0.00016 -0.00205 -0.00159 -0.00365 2.02709 A57 2.12009 -0.00005 0.00250 0.00110 0.00361 2.12370 A58 2.07523 0.00003 0.00134 0.00038 0.00172 2.07694 A59 2.09048 -0.00001 -0.00078 -0.00038 -0.00116 2.08932 A60 2.11747 -0.00001 -0.00056 0.00000 -0.00056 2.11692 A61 2.07606 -0.00001 0.00107 0.00042 0.00148 2.07755 A62 2.08987 0.00001 -0.00044 -0.00021 -0.00065 2.08923 A63 2.11725 0.00000 -0.00063 -0.00021 -0.00084 2.11641 A64 2.07488 -0.00002 -0.00074 -0.00043 -0.00117 2.07372 A65 2.10424 0.00002 0.00037 0.00033 0.00070 2.10494 A66 2.10406 0.00000 0.00037 0.00010 0.00047 2.10453 D1 -0.88215 -0.00009 -0.00816 0.00276 -0.00556 -0.88771 D2 0.29914 0.00014 0.00338 0.00352 0.00691 0.30605 D3 -3.07776 -0.00028 -0.04799 0.02210 -0.02596 -3.10371 D4 -1.89647 -0.00006 -0.03646 0.02286 -0.01348 -1.90995 D5 0.62247 0.00041 0.00360 0.01082 0.01451 0.63697 D6 -0.56324 0.00004 -0.00340 0.00352 0.00011 -0.56313 D7 -2.05977 0.00054 -0.00781 0.01956 0.01185 -2.04791 D8 3.03771 0.00016 -0.01481 0.01226 -0.00254 3.03517 D9 -0.62167 -0.00039 -0.00529 -0.01000 -0.01529 -0.63696 D10 0.48496 -0.00017 -0.00043 -0.00542 -0.00583 0.47912 D11 2.04679 -0.00012 0.00724 -0.01006 -0.00288 2.04390 D12 -3.12978 0.00010 0.01209 -0.00548 0.00657 -3.12320 D13 0.98332 0.00022 0.01080 -0.00021 0.01075 0.99407 D14 -0.28921 -0.00006 0.00021 -0.00235 -0.00212 -0.29133 D15 3.07136 0.00033 0.05199 -0.02340 0.02866 3.10002 D16 1.79883 0.00005 0.04140 -0.02553 0.01579 1.81462 D17 -1.62763 0.00012 0.03498 -0.01699 0.01810 -1.60953 D18 1.51108 0.00010 0.03470 -0.01767 0.01715 1.52823 D19 -2.72140 0.00004 0.00488 -0.00192 0.00313 -2.71827 D20 0.41730 0.00002 0.00461 -0.00259 0.00218 0.41948 D21 2.58865 -0.00010 -0.00163 -0.00010 -0.00194 2.58671 D22 -0.55583 -0.00013 -0.00190 -0.00078 -0.00289 -0.55872 D23 1.62009 0.00007 -0.03369 0.02306 -0.01071 1.60939 D24 -1.52438 0.00005 -0.03396 0.02238 -0.01166 -1.53604 D25 -0.50896 0.00013 0.00318 0.00232 0.00546 -0.50350 D26 0.50507 -0.00012 -0.00200 -0.00227 -0.00421 0.50085 D27 0.59003 -0.00032 -0.00311 -0.00765 -0.01057 0.57946 D28 -0.72696 0.00021 0.00011 0.00599 0.00593 -0.72103 D29 -0.04694 -0.00004 -0.00976 0.00637 -0.00336 -0.05030 D30 -1.22283 0.00013 0.00111 0.00287 0.00391 -1.21892 D31 1.30873 -0.00001 0.00087 -0.00075 0.00017 1.30890 D32 0.08341 0.00017 0.01102 -0.00274 0.00824 0.09166 D33 -0.80626 0.00014 0.00773 0.00066 0.00836 -0.79790 D34 0.31545 0.00010 -0.00073 0.00186 0.00112 0.31657 D35 0.20136 0.00005 0.00848 0.00004 0.00851 0.20988 D36 1.32307 0.00001 0.00002 0.00125 0.00128 1.32435 D37 1.62247 0.00000 0.00500 -0.00404 0.00116 1.62363 D38 0.33381 -0.00004 -0.00144 -0.00159 -0.00299 0.33082 D39 0.92047 0.00015 0.00981 -0.00127 0.00870 0.92917 D40 -0.36820 0.00011 0.00336 0.00119 0.00455 -0.36365 D41 -1.69692 -0.00015 -0.00686 0.00069 -0.00640 -1.70332 D42 -0.23274 0.00015 0.00332 0.00352 0.00682 -0.22593 D43 -0.98264 -0.00024 -0.00916 -0.00064 -0.00997 -0.99261 D44 0.48154 0.00007 0.00102 0.00219 0.00324 0.48479 D45 -0.19957 -0.00006 -0.00867 -0.00020 -0.00889 -0.20846 D46 -1.34853 -0.00005 -0.00144 -0.00126 -0.00272 -1.35125 D47 0.78895 -0.00018 -0.00985 -0.00188 -0.01170 0.77725 D48 -0.36001 -0.00017 -0.00263 -0.00294 -0.00553 -0.36553 D49 0.76749 -0.00013 -0.00797 -0.00195 -0.00994 0.75755 D50 -0.38519 -0.00023 -0.00169 -0.00508 -0.00673 -0.39192 D51 -0.20250 -0.00005 -0.00847 0.00002 -0.00843 -0.21092 D52 -1.35518 -0.00016 -0.00219 -0.00311 -0.00521 -1.36039 D53 -1.68526 -0.00004 0.00109 -0.00022 0.00058 -1.68469 D54 -0.54454 0.00040 0.00284 0.00900 0.01164 -0.53290 D55 -0.67129 -0.00055 -0.00587 -0.01286 -0.01878 -0.69007 D56 0.46944 -0.00010 -0.00412 -0.00364 -0.00771 0.46172 D57 1.77718 0.00003 0.00257 -0.00124 0.00151 1.77869 D58 0.77066 -0.00020 0.00228 -0.00597 -0.00353 0.76713 D59 0.67201 0.00045 0.00587 0.01012 0.01597 0.68798 D60 -0.33451 0.00022 0.00557 0.00539 0.01094 -0.32358 D61 0.19878 0.00006 0.00864 0.00010 0.00876 0.20753 D62 1.31116 0.00016 0.00269 0.00305 0.00562 1.31677 D63 -0.80345 0.00012 0.00780 0.00242 0.01024 -0.79320 D64 0.30893 0.00022 0.00185 0.00537 0.00710 0.31604 D65 -0.91906 -0.00004 0.00434 -0.00806 -0.00383 -0.92289 D66 0.01930 -0.00004 0.00734 -0.00737 -0.00009 0.01920 D67 0.02706 0.00006 -0.00265 0.00102 -0.00169 0.02537 D68 0.96542 0.00007 0.00035 0.00170 0.00205 0.96747 D69 2.11475 -0.00018 0.00073 -0.00549 -0.00470 2.11005 D70 0.92462 -0.00019 -0.00300 -0.00461 -0.00757 0.91704 D71 0.17202 -0.00010 0.00349 -0.00404 -0.00053 0.17150 D72 -1.01811 -0.00011 -0.00023 -0.00316 -0.00340 -1.02151 D73 -0.06959 -0.00002 0.00012 0.00128 0.00136 -0.06823 D74 0.99791 -0.00003 -0.00079 0.00002 -0.00078 0.99712 D75 -1.06770 -0.00004 -0.00018 0.00016 -0.00003 -1.06772 D76 -0.00020 -0.00005 -0.00108 -0.00109 -0.00217 -0.00237 D77 -1.04882 -0.00009 -0.00233 0.00063 -0.00173 -1.05055 D78 0.02156 0.00007 0.00113 0.00174 0.00286 0.02442 D79 0.00020 0.00005 0.00107 0.00108 0.00216 0.00235 D80 1.07058 0.00021 0.00453 0.00220 0.00674 1.07732 D81 1.10280 0.00004 -0.00088 0.00203 0.00112 1.10391 D82 0.03229 0.00002 -0.00018 0.00074 0.00055 0.03285 D83 0.00020 0.00005 0.00107 0.00108 0.00213 0.00233 D84 -1.07031 0.00003 0.00176 -0.00021 0.00156 -1.06874 D85 -0.10331 -0.00021 -0.00500 -0.00528 -0.01037 -0.11368 D86 0.98290 -0.00012 -0.00311 -0.00279 -0.00593 0.97698 D87 -1.08641 -0.00014 -0.00296 -0.00358 -0.00661 -1.09302 D88 -0.00020 -0.00005 -0.00107 -0.00109 -0.00216 -0.00236 D89 -2.07939 0.00014 -0.00062 0.00375 0.00309 -2.07631 D90 -0.07748 0.00024 0.00174 0.00579 0.00752 -0.06995 D91 -1.05571 -0.00001 -0.00029 -0.00013 -0.00046 -1.05616 D92 0.94621 0.00009 0.00206 0.00191 0.00398 0.95019 D93 0.90208 -0.00012 -0.00820 0.00350 -0.00465 0.89743 D94 0.00302 -0.00016 -0.00109 -0.00313 -0.00416 -0.00114 D95 -0.09578 -0.00022 -0.01086 0.00063 -0.01020 -0.10597 D96 -0.99484 -0.00026 -0.00376 -0.00599 -0.00971 -1.00455 D97 3.13846 -0.00001 -0.00018 -0.00047 -0.00066 3.13780 D98 -0.00253 -0.00002 -0.00019 -0.00063 -0.00083 -0.00336 D99 -0.00031 0.00001 0.00010 0.00019 0.00028 -0.00002 D100 -3.14129 0.00000 0.00009 0.00003 0.00012 -3.14117 D101 -3.13836 0.00001 0.00010 0.00044 0.00053 -3.13783 D102 0.00310 0.00002 -0.00012 0.00073 0.00060 0.00370 D103 0.00039 -0.00001 -0.00015 -0.00022 -0.00037 0.00002 D104 -3.14134 0.00000 -0.00037 0.00006 -0.00031 3.14154 D105 0.00016 0.00000 0.00003 -0.00004 -0.00001 0.00015 D106 -3.14140 0.00000 0.00008 -0.00003 0.00005 -3.14135 D107 3.14112 0.00000 0.00003 0.00013 0.00016 3.14128 D108 -0.00044 0.00000 0.00009 0.00014 0.00023 -0.00022 D109 -0.00032 0.00000 0.00008 0.00011 0.00018 -0.00014 D110 3.14152 0.00000 0.00001 0.00015 0.00015 -3.14151 D111 3.14141 0.00000 0.00031 -0.00019 0.00011 3.14152 D112 0.00007 0.00000 0.00024 -0.00015 0.00008 0.00015 D113 -0.00009 0.00000 -0.00010 -0.00008 -0.00018 -0.00027 D114 3.14148 0.00000 -0.00024 -0.00014 -0.00038 3.14109 D115 3.14147 0.00000 -0.00016 -0.00009 -0.00025 3.14123 D116 -0.00015 0.00000 -0.00029 -0.00015 -0.00045 -0.00059 D117 0.00017 0.00000 0.00005 0.00005 0.00010 0.00027 D118 -3.14140 0.00000 0.00019 0.00011 0.00030 -3.14110 D119 3.14151 0.00000 0.00012 0.00001 0.00013 -3.14155 D120 -0.00006 0.00000 0.00026 0.00007 0.00033 0.00027 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.027784 0.001800 NO RMS Displacement 0.006221 0.001200 NO Predicted change in Energy=-1.767023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 23:43:38 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.020998 -0.009554 0.022253 2 29 0 -1.433026 0.033910 5.985748 3 29 0 2.149528 -0.072084 4.274508 4 29 0 -2.028025 0.043720 3.635706 5 29 0 0.000830 -1.291687 4.152967 6 29 0 1.587478 -1.275599 2.091232 7 29 0 -0.825393 -1.080450 1.761259 8 29 0 -0.863358 1.356452 1.824129 9 29 0 1.559350 1.134149 2.148972 10 29 0 0.048616 1.274168 4.215745 11 7 0 0.459828 -0.006461 -1.940731 12 6 0 1.390494 0.017630 -2.936466 13 6 0 -0.862449 -0.033160 -2.279237 14 6 0 1.035191 0.015868 -4.293493 15 1 0 2.428127 0.037957 -2.619991 16 6 0 -1.291641 -0.036584 -3.614292 17 1 0 -1.566643 -0.051746 -1.454480 18 6 0 -0.328744 -0.011514 -4.641977 19 1 0 1.810547 0.035406 -5.052470 20 1 0 -2.353351 -0.058155 -3.837753 21 1 0 -0.633047 -0.013067 -5.684222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.448828 0.000000 3 Cu 4.399904 3.971683 0.000000 4 Cu 4.728257 2.424215 4.227698 0.000000 5 Cu 4.443805 2.678103 2.473682 2.483370 0.000000 6 Cu 2.490872 5.099560 2.555590 4.147031 2.601626 7 Cu 2.753201 4.411046 4.022857 2.494721 2.539200 8 Cu 2.943386 4.403716 4.137941 2.522207 3.630833 9 Cu 2.474027 4.988556 2.514202 4.033444 3.511362 10 Cu 4.492086 2.620384 2.495933 2.482516 2.567068 11 N 2.041624 8.149454 6.441164 6.106438 6.244649 12 C 2.981826 9.358335 7.251367 7.408130 7.342039 13 C 2.974019 8.284928 7.212843 6.029182 6.610779 14 C 4.315845 10.571434 8.640609 8.500369 8.609431 15 H 2.993948 9.432245 6.901002 7.680564 7.316603 16 C 4.309698 9.601340 8.606746 7.287742 7.973461 17 H 2.979666 7.441921 6.828737 5.111945 5.952973 18 C 4.855600 10.685038 9.254685 8.450482 8.893734 19 H 5.135974 11.504913 9.333754 9.498374 9.475037 20 H 5.127206 9.866947 9.278194 7.481231 8.421127 21 H 5.941358 11.697451 10.340334 9.423919 9.940169 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.443136 0.000000 8 Cu 3.606332 2.438008 0.000000 9 Cu 2.410604 3.277463 2.454476 0.000000 10 Cu 3.658273 3.511782 2.560916 2.563878 0.000000 11 N 4.374818 4.063247 4.216933 4.385842 6.301690 12 C 5.195093 5.308912 5.434662 5.209299 7.384689 13 C 5.162054 4.174182 4.332278 5.180420 6.687596 14 C 6.537402 6.428352 6.544230 6.559775 8.658162 15 H 4.962634 5.570599 5.685288 4.969850 7.342858 16 C 6.509800 5.495779 5.630311 6.535593 8.051325 17 H 4.900854 3.456683 3.636882 4.915592 6.043059 18 C 7.113784 6.510815 6.630812 7.141038 8.958493 19 H 7.266428 7.390549 7.495501 7.289108 9.515184 20 H 7.222546 5.893104 6.023130 7.250633 8.509016 21 H 8.184278 7.524060 7.635703 8.214720 10.006546 11 12 13 14 15 11 N 0.000000 12 C 1.363160 0.000000 13 C 1.365180 2.347398 0.000000 14 C 2.422195 1.402771 2.767791 0.000000 15 H 2.082683 1.085013 3.308937 2.177469 0.000000 16 C 2.422676 2.766990 1.402351 2.424503 3.851087 17 H 2.084485 3.308437 1.084647 3.851507 4.162290 18 C 2.814000 2.421857 2.422364 1.408016 3.419242 19 H 3.392508 2.157367 3.852327 1.085175 2.509655 20 H 3.393426 3.851549 2.156938 3.419853 4.935050 21 H 3.899762 3.412598 3.412762 2.172092 4.331617 16 17 18 19 20 16 C 0.000000 17 H 2.177302 0.000000 18 C 1.408523 3.419671 0.000000 19 H 3.420104 4.935437 2.178823 0.000000 20 H 1.085185 2.509769 2.178987 4.338471 0.000000 21 H 2.172305 4.331722 1.085761 2.524403 2.524069 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2873031 0.0973477 0.0871763 Leave Link 202 at Tue Jul 29 23:43:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3686.5466972402 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 23:44:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6811 LenP2D= 26453. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 23:44:17 2008, MaxMem= 1009254400 cpu: 23.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 23:44:30 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2355.89169064709 Leave Link 401 at Tue Jul 29 23:44:54 2008, MaxMem= 1009254400 cpu: 52.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07778062177 DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07778062177 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 8.89D-05 BMatP= 8.89D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=6.47D-03 OVMax= 8.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.85D-04 CP: 1.00D+00 E= -2210.07790547217 Delta-E= -0.000124850396 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07790547217 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 8.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.163D+00 0.837D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.163D+00 0.837D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=1.51D-03 DE=-1.25D-04 OVMax= 1.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.39D-05 CP: 1.00D+00 1.00D+00 E= -2210.07787454721 Delta-E= 0.000030924964 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07790547217 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 5.79D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 Coeff-Com: -0.428D-02 0.670D+00 0.334D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.159D-02 0.697D+00 0.304D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=7.97D-04 DE= 3.09D-05 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 1.02D+00 4.57D-01 E= -2210.07791845603 Delta-E= -0.000043908821 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07791845603 IErMin= 4 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.408D+00 0.195D+00 0.408D+00 Coeff: -0.110D-01 0.408D+00 0.195D+00 0.408D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.63D-04 DE=-4.39D-05 OVMax= 7.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 1.03D+00 4.23D-01 6.81D-01 E= -2210.07792020295 Delta-E= -0.000001746926 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07792020295 IErMin= 5 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.202D+00 0.981D-01 0.302D+00 0.405D+00 Coeff: -0.732D-02 0.202D+00 0.981D-01 0.302D+00 0.405D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.34D-04 DE=-1.75D-06 OVMax= 3.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.15D-06 CP: 1.00D+00 1.03D+00 4.25D-01 6.93D-01 7.99D-01 E= -2210.07792047771 Delta-E= -0.000000274758 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07792047771 IErMin= 6 ErrMin= 9.38D-06 ErrMax= 9.38D-06 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.407D-02 0.395D-02 0.102D+00 0.317D+00 0.575D+00 Coeff: -0.122D-02 0.407D-02 0.395D-02 0.102D+00 0.317D+00 0.575D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=5.25D-05 DE=-2.75D-07 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.04D+00 4.30D-01 7.25D-01 9.13D-01 CP: 9.39D-01 E= -2210.07792054432 Delta-E= -0.000000066613 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07792054432 IErMin= 7 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.407D-01-0.187D-01 0.993D-02 0.151D+00 0.396D+00 Coeff-Com: 0.502D+00 Coeff: 0.518D-03-0.407D-01-0.187D-01 0.993D-02 0.151D+00 0.396D+00 Coeff: 0.502D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.08D-05 DE=-6.66D-08 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.03D+00 4.38D-01 7.58D-01 9.27D-01 CP: 9.92D-01 9.20D-01 E= -2210.07792056377 Delta-E= -0.000000019447 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07792056377 IErMin= 8 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.285D-01-0.137D-01-0.702D-02 0.661D-01 0.173D+00 Coeff-Com: 0.307D+00 0.503D+00 Coeff: 0.566D-03-0.285D-01-0.137D-01-0.702D-02 0.661D-01 0.173D+00 Coeff: 0.307D+00 0.503D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=1.09D-05 DE=-1.94D-08 OVMax= 6.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 1.00D+00 1.03D+00 4.39D-01 7.64D-01 9.60D-01 CP: 9.98D-01 9.66D-01 8.93D-01 E= -2210.07792056649 Delta-E= -0.000000002718 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07792056649 IErMin= 9 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.103D-01-0.567D-02-0.798D-02 0.565D-02 0.153D-01 Coeff-Com: 0.737D-01 0.392D+00 0.537D+00 Coeff: 0.320D-03-0.103D-01-0.567D-02-0.798D-02 0.565D-02 0.153D-01 Coeff: 0.737D-01 0.392D+00 0.537D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=7.23D-06 DE=-2.72D-09 OVMax= 4.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.03D+00 4.39D-01 7.69D-01 9.74D-01 CP: 1.01D+00 9.90D-01 1.02D+00 9.11D-01 E= -2210.07792056718 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07792056718 IErMin=10 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 5.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.380D-03-0.830D-03-0.291D-02-0.113D-01-0.262D-01 Coeff-Com: -0.333D-01 0.161D+00 0.412D+00 0.502D+00 Coeff: 0.834D-04-0.380D-03-0.830D-03-0.291D-02-0.113D-01-0.262D-01 Coeff: -0.333D-01 0.161D+00 0.412D+00 0.502D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.91D-06 DE=-6.88D-10 OVMax= 2.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.54D-08 CP: 1.00D+00 1.03D+00 4.39D-01 7.71D-01 9.73D-01 CP: 1.02D+00 1.02D+00 1.06D+00 1.00D+00 7.71D-01 E= -2210.07792056746 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07792056746 IErMin=11 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-05 0.116D-02 0.327D-03-0.666D-03-0.756D-02-0.181D-01 Coeff-Com: -0.324D-01 0.458D-01 0.180D+00 0.340D+00 0.491D+00 Coeff: 0.761D-05 0.116D-02 0.327D-03-0.666D-03-0.756D-02-0.181D-01 Coeff: -0.324D-01 0.458D-01 0.180D+00 0.340D+00 0.491D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.01D-06 DE=-2.79D-10 OVMax= 5.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.03D+00 4.39D-01 7.71D-01 9.74D-01 CP: 1.02D+00 1.02D+00 1.08D+00 1.01D+00 8.05D-01 CP: 8.21D-01 E= -2210.07792056747 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07792056747 IErMin=12 ErrMin= 8.38D-08 ErrMax= 8.38D-08 EMaxC= 1.00D-01 BMatC= 4.95D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.100D-02 0.444D-03 0.223D-03-0.329D-02-0.778D-02 Coeff-Com: -0.168D-01-0.510D-02 0.381D-01 0.143D+00 0.345D+00 0.506D+00 Coeff: -0.132D-04 0.100D-02 0.444D-03 0.223D-03-0.329D-02-0.778D-02 Coeff: -0.168D-01-0.510D-02 0.381D-01 0.143D+00 0.345D+00 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=4.92D-07 DE=-1.36D-11 OVMax= 2.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.03D+00 4.39D-01 7.71D-01 9.74D-01 CP: 1.02D+00 1.03D+00 1.09D+00 1.02D+00 8.08D-01 CP: 8.65D-01 7.65D-01 E= -2210.07792056750 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07792056750 IErMin=13 ErrMin= 5.94D-08 ErrMax= 5.94D-08 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 4.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.479D-03 0.230D-03 0.363D-03-0.937D-03-0.198D-02 Coeff-Com: -0.612D-02-0.127D-01-0.490D-02 0.442D-01 0.160D+00 0.392D+00 Coeff-Com: 0.429D+00 Coeff: -0.107D-04 0.479D-03 0.230D-03 0.363D-03-0.937D-03-0.198D-02 Coeff: -0.612D-02-0.127D-01-0.490D-02 0.442D-01 0.160D+00 0.392D+00 Coeff: 0.429D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.26D-07 DE=-3.18D-11 OVMax= 7.53D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 1.03D+00 4.39D-01 7.71D-01 9.74D-01 CP: 1.02D+00 1.03D+00 1.09D+00 1.03D+00 8.29D-01 CP: 8.61D-01 7.92D-01 6.88D-01 E= -2210.07792056752 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07792056752 IErMin=14 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 6.75D-14 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-05 0.909D-04 0.491D-04 0.179D-03 0.620D-04 0.242D-03 Coeff-Com: -0.661D-03-0.652D-02-0.887D-02 0.353D-02 0.360D-01 0.134D+00 Coeff-Com: 0.232D+00 0.609D+00 Coeff: -0.337D-05 0.909D-04 0.491D-04 0.179D-03 0.620D-04 0.242D-03 Coeff: -0.661D-03-0.652D-02-0.887D-02 0.353D-02 0.360D-01 0.134D+00 Coeff: 0.232D+00 0.609D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=8.35D-08 DE=-1.64D-11 OVMax= 2.98D-07 SCF Done: E(RB+HF-LYP) = -2210.07792057 A.U. after 14 cycles Convg = 0.2673D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521080404361D+03 PE=-1.275646603811D+04 EE= 5.338761015941D+03 Leave Link 502 at Tue Jul 29 23:54:06 2008, MaxMem= 1009254400 cpu: 2150.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6811 LenP2D= 26453. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 29 23:54:28 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 23:54:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 23:57:16 2008, MaxMem= 1009254400 cpu: 581.2 (Enter /share/apps//g03/l716.exe) Dipole =-8.44585282D-03-1.38741849D-02-3.51039658D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000371490 -0.000585190 -0.000380424 2 29 0.000901150 0.000214865 -0.000509020 3 29 0.001630213 0.000006805 0.001229360 4 29 -0.002063242 -0.000156147 -0.000636036 5 29 -0.000278963 0.000258398 0.000887612 6 29 -0.000105907 -0.001627292 0.000069581 7 29 0.001335134 -0.000489513 -0.000509144 8 29 0.000559390 0.001285343 -0.000143823 9 29 -0.001146719 0.001343757 -0.000557296 10 29 -0.000070215 -0.000534233 0.001216960 11 7 -0.001459385 0.000314442 -0.001940288 12 6 -0.001737182 -0.000103429 0.002238988 13 6 0.003020649 0.000065129 0.000232221 14 6 -0.000080228 -0.000008591 -0.000801923 15 1 0.000597251 0.000020620 -0.000255052 16 6 -0.000249768 -0.000009477 -0.000896989 17 1 -0.000554695 -0.000000336 0.000193908 18 6 0.000288812 0.000018996 0.001255565 19 1 0.000113078 0.000011950 -0.000165394 20 1 -0.000182864 -0.000004893 -0.000074919 21 1 -0.000145019 -0.000021203 -0.000453888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020649 RMS 0.000900902 Leave Link 716 at Tue Jul 29 23:57:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001723357 RMS 0.000284036 Search for a local minimum. Step number 30 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 Trust test= 1.41D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00307 0.01143 0.01459 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02142 0.02176 Eigenvalues --- 0.02207 0.02348 0.03048 0.03594 0.03837 Eigenvalues --- 0.05630 0.06016 0.06175 0.06511 0.07112 Eigenvalues --- 0.07376 0.07615 0.07793 0.07937 0.08196 Eigenvalues --- 0.08984 0.09214 0.09316 0.09625 0.10072 Eigenvalues --- 0.10477 0.11073 0.11357 0.11944 0.12271 Eigenvalues --- 0.12701 0.14044 0.16001 0.16001 0.16004 Eigenvalues --- 0.16138 0.18178 0.22015 0.23091 0.23844 Eigenvalues --- 0.24932 0.33178 0.33639 0.33968 0.34047 Eigenvalues --- 0.36550 0.41036 0.44368 0.45688 0.46047 Eigenvalues --- 0.54863 0.940171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19865399D-04. Quartic linear search produced a step of 0.72497. Iteration 1 RMS(Cart)= 0.00572593 RMS(Int)= 0.00008696 Iteration 2 RMS(Cart)= 0.00003351 RMS(Int)= 0.00007479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70707 0.00065 0.00662 0.00795 0.01451 4.72158 R2 5.20280 -0.00025 -0.00820 -0.00411 -0.01229 5.19050 R3 5.56219 0.00017 0.00079 0.00424 0.00497 5.56717 R4 4.67523 0.00049 0.00371 0.00463 0.00838 4.68361 R5 3.85811 0.00075 0.00008 0.00097 0.00106 3.85917 R6 7.50539 -0.00015 -0.01022 0.00506 -0.00515 7.50025 R7 4.58110 0.00037 0.01147 0.00294 0.01457 4.59567 R8 5.06088 -0.00037 -0.02091 -0.00752 -0.02857 5.03231 R9 4.95181 -0.00055 -0.03272 -0.01118 -0.04412 4.90769 R10 4.67458 0.00043 0.01477 0.00478 0.01950 4.69409 R11 4.82937 0.00069 0.00066 0.00985 0.01054 4.83990 R12 4.75115 0.00079 0.00432 0.01082 0.01528 4.76644 R13 4.71663 0.00048 0.01151 0.00545 0.01690 4.73353 R14 4.69289 0.00049 0.01963 0.00678 0.02641 4.71930 R15 4.71434 0.00039 -0.00777 0.00617 -0.00142 4.71292 R16 4.76628 0.00037 -0.01008 0.00464 -0.00527 4.76101 R17 4.69127 0.00042 0.01676 0.00575 0.02264 4.71392 R18 4.91636 0.00005 -0.00708 0.00339 -0.00372 4.91264 R19 4.79839 0.00025 0.00312 0.00244 0.00556 4.80395 R20 4.61686 -0.00026 -0.01151 -0.00157 -0.01301 4.60385 R21 4.55538 0.00060 -0.02037 0.00931 -0.01108 4.54430 R22 4.60717 0.00050 -0.00529 0.00873 0.00318 4.61035 R23 4.63829 -0.00036 -0.01504 -0.00316 -0.01812 4.62017 R24 4.83943 0.00031 0.00333 0.00321 0.00648 4.84591 R25 4.84503 0.00002 -0.00348 0.00237 -0.00117 4.84386 R26 2.57600 -0.00145 0.00230 -0.00090 0.00140 2.57740 R27 2.57982 -0.00172 0.00443 -0.00139 0.00305 2.58286 R28 2.65085 0.00055 -0.00099 0.00049 -0.00050 2.65036 R29 2.05038 0.00050 -0.00063 0.00048 -0.00015 2.05023 R30 2.65006 0.00064 -0.00197 0.00061 -0.00135 2.64870 R31 2.04969 0.00051 -0.00064 0.00046 -0.00017 2.04951 R32 2.66076 -0.00045 -0.00004 -0.00020 -0.00024 2.66053 R33 2.05068 0.00020 -0.00013 0.00013 0.00000 2.05068 R34 2.66172 -0.00054 0.00097 -0.00035 0.00062 2.66235 R35 2.05070 0.00019 -0.00014 0.00013 -0.00001 2.05070 R36 2.05179 0.00048 -0.00080 0.00049 -0.00031 2.05149 A1 1.44344 0.00001 -0.00448 0.00099 -0.00351 1.43994 A2 2.60982 0.00016 0.00615 0.00205 0.00810 2.61792 A3 1.35183 -0.00009 -0.00564 -0.00071 -0.00634 1.34549 A4 2.00816 0.00018 0.01044 -0.00434 0.00602 2.01418 A5 1.99536 -0.00001 0.00763 -0.00694 0.00060 1.99597 A6 2.65862 -0.00017 0.00060 -0.00336 -0.00277 2.65584 A7 1.37334 0.00026 0.00975 0.00408 0.01379 1.38713 A8 1.01135 0.00007 0.00465 -0.00163 0.00303 1.01438 A9 1.75410 -0.00015 -0.00697 -0.00281 -0.00979 1.74430 A10 1.71097 -0.00022 -0.00861 -0.00406 -0.01266 1.69831 A11 1.56190 -0.00024 -0.00810 -0.00413 -0.01215 1.54975 A12 1.08561 -0.00015 -0.00470 -0.00533 -0.01002 1.07558 A13 1.61959 -0.00016 -0.00642 -0.00259 -0.00901 1.61058 A14 2.22463 -0.00027 -0.01062 -0.00436 -0.01501 2.20962 A15 2.19573 -0.00027 -0.01189 -0.00468 -0.01659 2.17915 A16 1.62305 -0.00005 -0.00204 -0.00221 -0.00438 1.61867 A17 1.08655 -0.00015 -0.00603 -0.00563 -0.01164 1.07490 A18 1.56644 -0.00011 -0.00279 -0.00309 -0.00598 1.56046 A19 2.61755 0.00004 -0.00554 0.00336 -0.00221 2.61534 A20 2.01442 0.00009 -0.00119 0.00137 0.00012 2.01455 A21 2.04289 0.00014 0.00320 0.00519 0.00835 2.05125 A22 1.86283 0.00004 -0.00091 0.00132 0.00039 1.86322 A23 1.90695 -0.00001 -0.00553 0.00131 -0.00418 1.90277 A24 2.11796 0.00000 0.00583 -0.00074 0.00504 2.12300 A25 2.12081 -0.00006 0.00353 -0.00283 0.00068 2.12149 A26 1.87022 0.00011 0.00721 0.00098 0.00819 1.87841 A27 1.55088 -0.00011 0.00156 -0.00341 -0.00187 1.54900 A28 1.48254 -0.00014 -0.00104 -0.00237 -0.00342 1.47913 A29 2.24286 0.00006 0.00387 0.00109 0.00485 2.24772 A30 1.99225 0.00017 0.00450 0.00174 0.00622 1.99846 A31 1.99392 0.00012 0.00425 0.00316 0.00740 2.00132 A32 1.63477 -0.00003 0.00049 -0.00218 -0.00172 1.63305 A33 1.66266 0.00012 -0.00005 0.00201 0.00193 1.66460 A34 2.08722 -0.00008 0.00068 -0.00138 -0.00079 2.08643 A35 1.90584 0.00006 0.00284 -0.00031 0.00248 1.90833 A36 1.88977 0.00003 0.00361 0.00172 0.00531 1.89508 A37 1.46813 -0.00010 -0.00330 -0.00191 -0.00518 1.46295 A38 1.55722 -0.00010 -0.00052 -0.00303 -0.00354 1.55368 A39 2.16039 0.00001 0.00579 0.00007 0.00573 2.16612 A40 2.20183 0.00005 0.00537 -0.00050 0.00480 2.20663 A41 1.96822 0.00020 0.00809 0.00263 0.01066 1.97887 A42 1.66984 0.00012 0.00439 0.00228 0.00665 1.67649 A43 1.65166 -0.00004 0.00153 -0.00184 -0.00037 1.65129 A44 2.03160 0.00012 0.00046 0.00140 0.00183 2.03344 A45 2.59027 0.00003 -0.00260 0.00323 0.00067 2.59094 A46 2.02893 0.00015 0.00530 0.00525 0.01048 2.03941 A47 1.91672 0.00009 0.00007 0.00226 0.00229 1.91901 A48 1.85197 -0.00009 -0.00730 -0.00017 -0.00740 1.84457 A49 2.11145 -0.00101 0.00862 -0.00423 0.00439 2.11584 A50 2.09972 0.00101 -0.00699 0.00412 -0.00286 2.09685 A51 2.07201 0.00000 -0.00164 0.00010 -0.00153 2.07048 A52 2.13376 0.00034 0.00013 0.00031 0.00044 2.13420 A53 2.02660 0.00026 -0.00270 0.00121 -0.00149 2.02511 A54 2.12283 -0.00060 0.00256 -0.00152 0.00104 2.12387 A55 2.13239 0.00035 0.00003 0.00027 0.00030 2.13269 A56 2.02709 0.00013 -0.00264 0.00064 -0.00200 2.02509 A57 2.12370 -0.00048 0.00261 -0.00091 0.00170 2.12540 A58 2.07694 -0.00036 0.00124 -0.00057 0.00067 2.07761 A59 2.08932 0.00022 -0.00084 0.00028 -0.00056 2.08876 A60 2.11692 0.00014 -0.00040 0.00030 -0.00011 2.11681 A61 2.07755 -0.00032 0.00108 -0.00045 0.00063 2.07818 A62 2.08923 0.00020 -0.00047 0.00022 -0.00025 2.08898 A63 2.11641 0.00013 -0.00061 0.00023 -0.00038 2.11603 A64 2.07372 0.00000 -0.00085 0.00034 -0.00051 2.07321 A65 2.10494 0.00002 0.00050 -0.00007 0.00043 2.10537 A66 2.10453 -0.00001 0.00034 -0.00027 0.00007 2.10460 D1 -0.88771 0.00003 -0.00403 0.00081 -0.00331 -0.89102 D2 0.30605 0.00003 0.00501 -0.00110 0.00387 0.30992 D3 -3.10371 -0.00014 -0.01882 0.01225 -0.00666 -3.11037 D4 -1.90995 -0.00015 -0.00977 0.01035 0.00052 -1.90943 D5 0.63697 0.00022 0.01052 0.00431 0.01491 0.65188 D6 -0.56313 0.00004 0.00008 0.00214 0.00220 -0.56093 D7 -2.04791 0.00039 0.00859 0.01069 0.01939 -2.02853 D8 3.03517 0.00021 -0.00184 0.00851 0.00668 3.04185 D9 -0.63696 -0.00020 -0.01109 -0.00407 -0.01514 -0.65210 D10 0.47912 -0.00016 -0.00423 -0.00384 -0.00804 0.47108 D11 2.04390 0.00000 -0.00209 -0.00506 -0.00720 2.03670 D12 -3.12320 0.00004 0.00477 -0.00482 -0.00010 -3.12330 D13 0.99407 0.00010 0.00779 0.00151 0.00938 1.00345 D14 -0.29133 0.00003 -0.00153 0.00200 0.00052 -0.29081 D15 3.10002 0.00018 0.02078 -0.01299 0.00776 3.10778 D16 1.81462 0.00011 0.01145 -0.01250 -0.00110 1.81352 D17 -1.60953 0.00011 0.01312 -0.01045 0.00274 -1.60678 D18 1.52823 0.00010 0.01244 -0.01070 0.00180 1.53003 D19 -2.71827 0.00003 0.00227 -0.00148 0.00073 -2.71755 D20 0.41948 0.00002 0.00158 -0.00174 -0.00022 0.41926 D21 2.58671 -0.00012 -0.00141 -0.00058 -0.00201 2.58469 D22 -0.55872 -0.00013 -0.00210 -0.00084 -0.00296 -0.56168 D23 1.60939 0.00007 -0.00776 0.01434 0.00661 1.61600 D24 -1.53604 0.00006 -0.00845 0.01408 0.00566 -1.53038 D25 -0.50350 0.00003 0.00396 0.00030 0.00422 -0.49928 D26 0.50085 -0.00003 -0.00305 -0.00048 -0.00344 0.49742 D27 0.57946 -0.00019 -0.00766 -0.00318 -0.01055 0.56891 D28 -0.72103 0.00007 0.00430 0.00079 0.00482 -0.71621 D29 -0.05030 0.00003 -0.00244 -0.00243 -0.00486 -0.05516 D30 -1.21892 0.00007 0.00283 -0.00193 0.00088 -1.21805 D31 1.30890 0.00004 0.00012 0.00397 0.00412 1.31302 D32 0.09166 0.00009 0.00598 0.00464 0.01061 0.10227 D33 -0.79790 0.00011 0.00606 0.00254 0.00856 -0.78935 D34 0.31657 0.00015 0.00081 0.00399 0.00477 0.32134 D35 0.20988 0.00003 0.00617 0.00165 0.00783 0.21770 D36 1.32435 0.00006 0.00093 0.00310 0.00403 1.32838 D37 1.62363 -0.00004 0.00084 -0.00157 -0.00061 1.62302 D38 0.33082 0.00005 -0.00217 0.00038 -0.00173 0.32908 D39 0.92917 0.00005 0.00631 0.00175 0.00812 0.93729 D40 -0.36365 0.00014 0.00330 0.00369 0.00700 -0.35665 D41 -1.70332 -0.00010 -0.00464 -0.00083 -0.00564 -1.70895 D42 -0.22593 0.00007 0.00494 0.00198 0.00688 -0.21905 D43 -0.99261 -0.00015 -0.00723 -0.00341 -0.01072 -1.00333 D44 0.48479 0.00001 0.00235 -0.00061 0.00179 0.48657 D45 -0.20846 -0.00003 -0.00645 -0.00167 -0.00815 -0.21661 D46 -1.35125 -0.00009 -0.00197 -0.00348 -0.00548 -1.35674 D47 0.77725 -0.00014 -0.00848 -0.00338 -0.01183 0.76543 D48 -0.36553 -0.00020 -0.00401 -0.00520 -0.00916 -0.37470 D49 0.75755 -0.00008 -0.00721 -0.00320 -0.01042 0.74713 D50 -0.39192 -0.00023 -0.00488 -0.00611 -0.01089 -0.40281 D51 -0.21092 -0.00003 -0.00611 -0.00167 -0.00778 -0.21870 D52 -1.36039 -0.00017 -0.00378 -0.00459 -0.00825 -1.36865 D53 -1.68469 -0.00006 0.00042 -0.00122 -0.00121 -1.68590 D54 -0.53290 0.00030 0.00844 0.00433 0.01248 -0.52042 D55 -0.69007 -0.00036 -0.01361 -0.00735 -0.02099 -0.71106 D56 0.46172 0.00000 -0.00559 -0.00180 -0.00730 0.45442 D57 1.77869 0.00006 0.00109 0.00167 0.00298 1.78166 D58 0.76713 -0.00008 -0.00256 0.00014 -0.00218 0.76496 D59 0.68798 0.00029 0.01158 0.00614 0.01764 0.70562 D60 -0.32358 0.00015 0.00793 0.00462 0.01249 -0.31108 D61 0.20753 0.00002 0.00635 0.00160 0.00798 0.21552 D62 1.31677 0.00015 0.00407 0.00383 0.00774 1.32451 D63 -0.79320 0.00006 0.00743 0.00276 0.01019 -0.78301 D64 0.31604 0.00019 0.00515 0.00499 0.00994 0.32598 D65 -0.92289 0.00002 -0.00278 0.00355 0.00076 -0.92213 D66 0.01920 -0.00008 -0.00007 0.00096 0.00088 0.02009 D67 0.02537 0.00016 -0.00122 0.00539 0.00413 0.02950 D68 0.96747 0.00005 0.00149 0.00280 0.00425 0.97171 D69 2.11005 -0.00014 -0.00341 -0.00032 -0.00373 2.10632 D70 0.91704 -0.00013 -0.00549 0.00016 -0.00533 0.91171 D71 0.17150 -0.00014 -0.00038 -0.00476 -0.00513 0.16637 D72 -1.02151 -0.00013 -0.00246 -0.00428 -0.00673 -1.02824 D73 -0.06823 -0.00010 0.00098 -0.00146 -0.00055 -0.06878 D74 0.99712 -0.00009 -0.00057 -0.00180 -0.00241 0.99471 D75 -1.06772 -0.00005 -0.00002 -0.00046 -0.00050 -1.06822 D76 -0.00237 -0.00003 -0.00157 -0.00080 -0.00236 -0.00473 D77 -1.05055 -0.00006 -0.00125 0.00024 -0.00102 -1.05157 D78 0.02442 0.00006 0.00207 0.00105 0.00310 0.02752 D79 0.00235 0.00003 0.00156 0.00080 0.00237 0.00472 D80 1.07732 0.00015 0.00489 0.00160 0.00649 1.08380 D81 1.10391 0.00004 0.00081 0.00139 0.00216 1.10608 D82 0.03285 0.00003 0.00040 0.00061 0.00099 0.03384 D83 0.00233 0.00003 0.00155 0.00079 0.00233 0.00466 D84 -1.06874 0.00002 0.00113 0.00000 0.00116 -1.06758 D85 -0.11368 -0.00012 -0.00752 -0.00291 -0.01052 -0.12420 D86 0.97698 -0.00010 -0.00430 -0.00240 -0.00673 0.97025 D87 -1.09302 -0.00005 -0.00479 -0.00130 -0.00615 -1.09917 D88 -0.00236 -0.00003 -0.00157 -0.00079 -0.00236 -0.00472 D89 -2.07631 0.00014 0.00224 -0.00013 0.00207 -2.07424 D90 -0.06995 0.00025 0.00545 0.00646 0.01193 -0.05803 D91 -1.05616 -0.00005 -0.00033 -0.00383 -0.00419 -1.06035 D92 0.95019 0.00006 0.00288 0.00275 0.00567 0.95586 D93 0.89743 -0.00016 -0.00337 -0.00633 -0.00973 0.88771 D94 -0.00114 -0.00021 -0.00301 -0.00617 -0.00912 -0.01025 D95 -0.10597 -0.00014 -0.00739 -0.00532 -0.01270 -0.11868 D96 -1.00455 -0.00019 -0.00704 -0.00515 -0.01210 -1.01664 D97 3.13780 -0.00001 -0.00048 -0.00027 -0.00076 3.13704 D98 -0.00336 -0.00001 -0.00060 -0.00035 -0.00096 -0.00432 D99 -0.00002 0.00000 0.00021 -0.00003 0.00018 0.00016 D100 -3.14117 0.00000 0.00009 -0.00011 -0.00002 -3.14120 D101 -3.13783 0.00001 0.00039 0.00035 0.00073 -3.13710 D102 0.00370 0.00002 0.00044 0.00041 0.00084 0.00454 D103 0.00002 0.00000 -0.00027 0.00009 -0.00018 -0.00017 D104 3.14154 0.00000 -0.00022 0.00015 -0.00007 3.14147 D105 0.00015 0.00000 -0.00001 -0.00006 -0.00007 0.00008 D106 -3.14135 0.00000 0.00004 -0.00008 -0.00004 -3.14138 D107 3.14128 0.00000 0.00012 0.00003 0.00014 3.14142 D108 -0.00022 0.00000 0.00016 0.00001 0.00018 -0.00004 D109 -0.00014 0.00000 0.00013 -0.00006 0.00007 -0.00007 D110 -3.14151 0.00000 0.00011 -0.00006 0.00005 -3.14146 D111 3.14152 0.00000 0.00008 -0.00013 -0.00005 3.14147 D112 0.00015 0.00000 0.00006 -0.00013 -0.00007 0.00008 D113 -0.00027 0.00000 -0.00013 0.00009 -0.00004 -0.00031 D114 3.14109 0.00001 -0.00028 0.00015 -0.00013 3.14096 D115 3.14123 0.00000 -0.00018 0.00010 -0.00008 3.14115 D116 -0.00059 0.00001 -0.00032 0.00016 -0.00016 -0.00076 D117 0.00027 0.00000 0.00007 -0.00003 0.00004 0.00031 D118 -3.14110 -0.00001 0.00022 -0.00009 0.00013 -3.14097 D119 -3.14155 0.00000 0.00009 -0.00003 0.00006 -3.14149 D120 0.00027 -0.00001 0.00024 -0.00009 0.00015 0.00042 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.028483 0.001800 NO RMS Displacement 0.005727 0.001200 NO Predicted change in Energy=-1.147416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 23:57:38 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.021138 -0.016621 0.021442 2 29 0 -1.429735 0.040162 5.973981 3 29 0 2.162175 -0.066792 4.288933 4 29 0 -2.042937 0.040823 3.620633 5 29 0 0.001936 -1.286476 4.162395 6 29 0 1.589816 -1.274413 2.104067 7 29 0 -0.814952 -1.083280 1.763668 8 29 0 -0.861344 1.355196 1.825161 9 29 0 1.550764 1.129489 2.154211 10 29 0 0.043617 1.268035 4.222934 11 7 0 0.463037 -0.008542 -1.942984 12 6 0 1.391504 0.015568 -2.941778 13 6 0 -0.861244 -0.033080 -2.280322 14 6 0 1.033144 0.016188 -4.297731 15 1 0 2.429484 0.034131 -2.626605 16 6 0 -1.292232 -0.034026 -3.614048 17 1 0 -1.562752 -0.051817 -1.453403 18 6 0 -0.331273 -0.008804 -4.643995 19 1 0 1.807207 0.035679 -5.058028 20 1 0 -2.354355 -0.053865 -3.835672 21 1 0 -0.637688 -0.008356 -5.685453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.437602 0.000000 3 Cu 4.417687 3.968960 0.000000 4 Cu 4.727159 2.431926 4.259245 0.000000 5 Cu 4.449584 2.662986 2.484003 2.497345 0.000000 6 Cu 2.498552 5.081538 2.561167 4.150507 2.599658 7 Cu 2.746696 4.400774 4.034042 2.493968 2.542142 8 Cu 2.946018 4.389201 4.151372 2.519416 3.631301 9 Cu 2.478462 4.965949 2.522291 4.031163 3.502650 10 Cu 4.500936 2.597038 2.504877 2.494499 2.555569 11 N 2.042183 8.140227 6.459663 6.102146 6.254709 12 C 2.986450 9.351511 7.272132 7.406840 7.354964 13 C 2.973508 8.274181 7.231687 6.018566 6.620021 14 C 4.319315 10.562879 8.660970 8.494903 8.621720 15 H 2.999694 9.426753 6.921437 7.683136 7.329905 16 C 4.309150 9.589302 8.625028 7.273911 7.982266 17 H 2.975382 7.429145 6.844686 5.097549 5.959012 18 C 4.857507 10.674756 9.274580 8.440162 8.904829 19 H 5.140200 11.497088 9.354259 9.494356 9.488061 20 H 5.125688 9.853581 9.295613 7.463406 8.428554 21 H 5.943099 11.686406 10.360068 9.411715 9.951021 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.436250 0.000000 8 Cu 3.605665 2.439692 0.000000 9 Cu 2.404742 3.262742 2.444889 0.000000 10 Cu 3.652995 3.509105 2.564345 2.563260 0.000000 11 N 4.387561 4.065414 4.220508 4.389222 6.310635 12 C 5.211904 5.311981 5.440004 5.218744 7.397201 13 C 5.174116 4.178387 4.333855 5.180196 6.693580 14 C 6.554278 6.431551 6.547659 6.567719 8.668796 15 H 4.979617 5.572205 5.691483 4.982786 7.357381 16 C 6.522393 5.499870 5.630329 6.535228 8.055939 17 H 4.908057 3.460155 3.636021 4.909618 6.045100 18 C 7.129424 6.515104 6.632605 7.145164 8.966230 19 H 7.284175 7.393465 7.499372 7.299217 9.527077 20 H 7.233722 5.897632 6.021592 7.247688 8.511100 21 H 8.200079 7.528366 7.636663 8.218536 10.013465 11 12 13 14 15 11 N 0.000000 12 C 1.363900 0.000000 13 C 1.366791 2.348353 0.000000 14 C 2.422905 1.402509 2.767864 0.000000 15 H 2.082323 1.084934 3.309580 2.177786 0.000000 16 C 2.423649 2.767100 1.401634 2.424317 3.851085 17 H 2.084558 3.308690 1.084555 3.851428 4.161939 18 C 2.815384 2.422002 2.422479 1.407891 3.419574 19 H 3.392970 2.156786 3.852403 1.085175 2.509791 20 H 3.394410 3.851666 2.156137 3.419584 4.935049 21 H 3.900983 3.412615 3.412551 2.172108 4.331963 16 17 18 19 20 16 C 0.000000 17 H 2.177587 0.000000 18 C 1.408853 3.420272 0.000000 19 H 3.420008 4.935342 2.178647 0.000000 20 H 1.085181 2.510347 2.179054 4.338292 0.000000 21 H 2.172511 4.332191 1.085599 2.524503 2.524026 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2868116 0.0974026 0.0870912 Leave Link 202 at Tue Jul 29 23:57:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3685.9151333401 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 23:58:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6812 LenP2D= 26445. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Tue Jul 29 23:58:18 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 23:58:31 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2355.72493490428 Leave Link 401 at Tue Jul 29 23:58:59 2008, MaxMem= 1009254400 cpu: 55.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07794875666 DIIS: error= 4.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07794875666 IErMin= 1 ErrMin= 4.65D-04 ErrMax= 4.65D-04 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 8.55D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=6.00D-03 OVMax= 6.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 E= -2210.07806690331 Delta-E= -0.000118146657 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07806690331 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 8.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.131D+00 0.869D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.131D+00 0.869D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=1.61D-03 DE=-1.18D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.07D-05 CP: 1.00D+00 1.02D+00 E= -2210.07803871880 Delta-E= 0.000028184510 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07806690331 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 5.38D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01 Coeff-Com: -0.124D-01 0.692D+00 0.321D+00 Coeff-En: 0.000D+00 0.736D+00 0.264D+00 Coeff: -0.470D-02 0.719D+00 0.285D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=9.95D-04 DE= 2.82D-05 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.04D+00 4.52D-01 E= -2210.07807709657 Delta-E= -0.000038377763 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07807709657 IErMin= 4 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.363D+00 0.125D+00 0.522D+00 Coeff: -0.103D-01 0.363D+00 0.125D+00 0.522D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=1.67D-04 DE=-3.84D-05 OVMax= 5.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.24D-06 CP: 1.00D+00 1.04D+00 3.94D-01 8.51D-01 E= -2210.07807774146 Delta-E= -0.000000644888 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07807774146 IErMin= 5 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 6.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.132D+00 0.296D-01 0.409D+00 0.434D+00 Coeff: -0.502D-02 0.132D+00 0.296D-01 0.409D+00 0.434D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=7.70D-05 DE=-6.45D-07 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.00D+00 1.05D+00 3.99D-01 8.71D-01 7.54D-01 E= -2210.07807790660 Delta-E= -0.000000165142 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07807790660 IErMin= 6 ErrMin= 7.19D-06 ErrMax= 7.19D-06 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-03-0.545D-02-0.158D-01 0.177D+00 0.319D+00 0.525D+00 Coeff: -0.728D-03-0.545D-02-0.158D-01 0.177D+00 0.319D+00 0.525D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.61D-05 DE=-1.65D-07 OVMax= 1.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.05D+00 4.05D-01 9.13D-01 8.41D-01 CP: 8.59D-01 E= -2210.07807793741 Delta-E= -0.000000030811 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07807793741 IErMin= 7 ErrMin= 5.49D-06 ErrMax= 5.49D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.366D-01-0.213D-01 0.554D-01 0.169D+00 0.423D+00 Coeff-Com: 0.410D+00 Coeff: 0.484D-03-0.366D-01-0.213D-01 0.554D-01 0.169D+00 0.423D+00 Coeff: 0.410D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.47D-05 DE=-3.08D-08 OVMax= 8.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 1.05D+00 4.08D-01 9.48D-01 8.43D-01 CP: 9.14D-01 6.62D-01 E= -2210.07807795099 Delta-E= -0.000000013580 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07807795099 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.247D-01-0.133D-01 0.169D-01 0.789D-01 0.206D+00 Coeff-Com: 0.263D+00 0.472D+00 Coeff: 0.449D-03-0.247D-01-0.133D-01 0.169D-01 0.789D-01 0.206D+00 Coeff: 0.263D+00 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=7.64D-06 DE=-1.36D-08 OVMax= 3.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.05D+00 4.09D-01 9.55D-01 8.57D-01 CP: 9.19D-01 7.60D-01 8.58D-01 E= -2210.07807795249 Delta-E= -0.000000001502 Rises=F Damp=F DIIS: error= 5.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07807795249 IErMin= 9 ErrMin= 5.10D-07 ErrMax= 5.10D-07 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.626D-02-0.315D-02-0.533D-02 0.113D-02 0.560D-02 Coeff-Com: 0.467D-01 0.372D+00 0.589D+00 Coeff: 0.198D-03-0.626D-02-0.315D-02-0.533D-02 0.113D-02 0.560D-02 Coeff: 0.467D-01 0.372D+00 0.589D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.74D-06 DE=-1.50D-09 OVMax= 3.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.05D+00 4.09D-01 9.61D-01 8.69D-01 CP: 9.32D-01 7.76D-01 9.79D-01 9.80D-01 E= -2210.07807795291 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07807795291 IErMin=10 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-04 0.304D-03 0.264D-03-0.654D-02-0.148D-01-0.381D-01 Coeff-Com: -0.280D-01 0.180D+00 0.460D+00 0.447D+00 Coeff: 0.545D-04 0.304D-03 0.264D-03-0.654D-02-0.148D-01-0.381D-01 Coeff: -0.280D-01 0.180D+00 0.460D+00 0.447D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.15D-06 DE=-4.17D-10 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.05D+00 4.09D-01 9.62D-01 8.69D-01 CP: 9.47D-01 7.91D-01 1.03D+00 1.10D+00 7.05D-01 E= -2210.07807795309 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07807795309 IErMin=11 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-05 0.140D-02 0.774D-03-0.283D-02-0.933D-02-0.257D-01 Coeff-Com: -0.262D-01 0.516D-01 0.178D+00 0.311D+00 0.521D+00 Coeff: -0.408D-05 0.140D-02 0.774D-03-0.283D-02-0.933D-02-0.257D-01 Coeff: -0.262D-01 0.516D-01 0.178D+00 0.311D+00 0.521D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=8.98D-07 DE=-1.86D-10 OVMax= 5.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.05D+00 4.09D-01 9.63D-01 8.68D-01 CP: 9.48D-01 8.06D-01 1.05D+00 1.09D+00 7.95D-01 CP: 7.75D-01 E= -2210.07807795319 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07807795319 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.102D-02 0.544D-03-0.724D-03-0.379D-02-0.112D-01 Coeff-Com: -0.145D-01-0.429D-02 0.254D-01 0.134D+00 0.399D+00 0.475D+00 Coeff: -0.148D-04 0.102D-02 0.544D-03-0.724D-03-0.379D-02-0.112D-01 Coeff: -0.145D-01-0.429D-02 0.254D-01 0.134D+00 0.399D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=3.22D-07 DE=-9.28D-11 OVMax= 2.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.05D+00 4.09D-01 9.63D-01 8.68D-01 CP: 9.48D-01 8.08D-01 1.05D+00 1.11D+00 8.00D-01 CP: 8.43D-01 8.26D-01 E= -2210.07807795310 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07807795319 IErMin=13 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 5.81D-13 BMatP= 4.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-05 0.442D-03 0.217D-03 0.761D-04-0.100D-02-0.348D-02 Coeff-Com: -0.613D-02-0.856D-02-0.900D-02 0.442D-01 0.199D+00 0.314D+00 Coeff-Com: 0.470D+00 Coeff: -0.930D-05 0.442D-03 0.217D-03 0.761D-04-0.100D-02-0.348D-02 Coeff: -0.613D-02-0.856D-02-0.900D-02 0.442D-01 0.199D+00 0.314D+00 Coeff: 0.470D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=1.90D-07 DE= 8.91D-11 OVMax= 6.33D-07 SCF Done: E(RB+HF-LYP) = -2210.07807795 A.U. after 13 cycles Convg = 0.7964D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521076341656D+03 PE=-1.275521063282D+04 EE= 5.338141079875D+03 Leave Link 502 at Wed Jul 30 00:07:56 2008, MaxMem= 1009254400 cpu: 2064.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6812 LenP2D= 26445. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 00:08:21 2008, MaxMem= 1009254400 cpu: 41.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 00:08:34 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 00:11:10 2008, MaxMem= 1009254400 cpu: 578.8 (Enter /share/apps//g03/l716.exe) Dipole =-9.60269343D-03-1.36541681D-02-3.50512901D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000184752 -0.000617806 0.000064081 2 29 0.000479597 0.000122662 -0.000170135 3 29 0.000615605 0.000033640 0.000665188 4 29 -0.000818984 -0.000310252 -0.000191721 5 29 -0.000315086 0.000463823 0.000558773 6 29 0.000268803 -0.001885605 -0.000094319 7 29 0.000954826 -0.000362072 -0.000481004 8 29 0.000027057 0.001338816 -0.000239757 9 29 -0.000589742 0.001468742 -0.000403815 10 29 -0.000020322 -0.000487684 0.000757373 11 7 -0.002230594 0.000231806 -0.002844914 12 6 -0.002124475 -0.000093496 0.003272869 13 6 0.004388050 0.000097835 0.001071011 14 6 -0.000014485 -0.000006832 -0.001113933 15 1 0.000692063 0.000016696 -0.000375412 16 6 -0.000378905 -0.000007009 -0.001421829 17 1 -0.000721349 -0.000006610 0.000118385 18 6 0.000224497 0.000017523 0.001650425 19 1 0.000108552 0.000014667 -0.000189571 20 1 -0.000197924 -0.000002850 -0.000083402 21 1 -0.000162434 -0.000025992 -0.000548296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388050 RMS 0.001051935 Leave Link 716 at Wed Jul 30 00:11:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002751074 RMS 0.000331726 Search for a local minimum. Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 Trust test= 1.37D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00306 0.00955 0.01464 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02142 0.02175 Eigenvalues --- 0.02207 0.02348 0.03048 0.03467 0.03832 Eigenvalues --- 0.05378 0.05663 0.06150 0.06515 0.07119 Eigenvalues --- 0.07381 0.07600 0.07814 0.07940 0.08199 Eigenvalues --- 0.08941 0.09220 0.09386 0.09694 0.10072 Eigenvalues --- 0.10487 0.11049 0.11368 0.11976 0.12268 Eigenvalues --- 0.12697 0.14056 0.16001 0.16001 0.16004 Eigenvalues --- 0.16138 0.18174 0.22012 0.23122 0.23406 Eigenvalues --- 0.25269 0.33178 0.33638 0.33968 0.34041 Eigenvalues --- 0.36532 0.41037 0.44461 0.45689 0.46090 Eigenvalues --- 0.54939 0.972321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.45076611D-05. Quartic linear search produced a step of 0.61361. Iteration 1 RMS(Cart)= 0.00496126 RMS(Int)= 0.00004734 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00004270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72158 0.00041 0.00891 0.00535 0.01421 4.73579 R2 5.19050 -0.00029 -0.00754 -0.00300 -0.01053 5.17997 R3 5.56717 0.00020 0.00305 0.00302 0.00606 5.57323 R4 4.68361 0.00031 0.00514 0.00380 0.00897 4.69258 R5 3.85917 0.00056 0.00065 0.00202 0.00267 3.86183 R6 7.50025 -0.00013 -0.00316 0.00227 -0.00087 7.49938 R7 4.59567 0.00022 0.00894 0.00110 0.01016 4.60583 R8 5.03231 -0.00019 -0.01753 0.00015 -0.01747 5.01484 R9 4.90769 -0.00025 -0.02707 -0.00097 -0.02818 4.87951 R10 4.69409 0.00012 0.01197 0.00113 0.01309 4.70718 R11 4.83990 0.00046 0.00647 0.00554 0.01202 4.85192 R12 4.76644 0.00048 0.00938 0.00598 0.01544 4.78188 R13 4.73353 0.00021 0.01037 0.00177 0.01214 4.74567 R14 4.71930 0.00011 0.01621 0.00167 0.01788 4.73718 R15 4.71292 0.00026 -0.00087 0.00384 0.00307 4.71598 R16 4.76101 0.00032 -0.00324 0.00381 0.00066 4.76167 R17 4.71392 0.00012 0.01390 0.00179 0.01576 4.72968 R18 4.91264 0.00013 -0.00228 0.00238 0.00008 4.91272 R19 4.80395 0.00013 0.00341 0.00407 0.00748 4.81143 R20 4.60385 -0.00012 -0.00798 -0.00070 -0.00865 4.59520 R21 4.54430 0.00082 -0.00680 0.01186 0.00504 4.54935 R22 4.61035 0.00054 0.00195 0.00748 0.00929 4.61964 R23 4.62017 -0.00012 -0.01112 -0.00121 -0.01231 4.60786 R24 4.84591 0.00025 0.00398 0.00403 0.00796 4.85387 R25 4.84386 0.00004 -0.00072 0.00215 0.00138 4.84524 R26 2.57740 -0.00208 0.00086 -0.00136 -0.00050 2.57690 R27 2.58286 -0.00275 0.00187 -0.00230 -0.00043 2.58243 R28 2.65036 0.00076 -0.00030 0.00058 0.00028 2.65064 R29 2.05023 0.00055 -0.00009 0.00041 0.00032 2.05054 R30 2.64870 0.00103 -0.00083 0.00100 0.00016 2.64887 R31 2.04951 0.00056 -0.00011 0.00042 0.00031 2.04982 R32 2.66053 -0.00050 -0.00014 -0.00006 -0.00021 2.66032 R33 2.05068 0.00021 0.00000 0.00010 0.00010 2.05078 R34 2.66235 -0.00077 0.00038 -0.00047 -0.00009 2.66225 R35 2.05070 0.00021 0.00000 0.00010 0.00009 2.05079 R36 2.05149 0.00057 -0.00019 0.00047 0.00028 2.05177 A1 1.43994 0.00011 -0.00215 0.00131 -0.00086 1.43908 A2 2.61792 0.00008 0.00497 0.00042 0.00536 2.62328 A3 1.34549 -0.00001 -0.00389 0.00035 -0.00354 1.34196 A4 2.01418 0.00011 0.00369 0.00207 0.00574 2.01993 A5 1.99597 -0.00007 0.00037 0.00053 0.00087 1.99684 A6 2.65584 -0.00020 -0.00170 -0.00210 -0.00378 2.65206 A7 1.38713 0.00009 0.00846 0.00019 0.00863 1.39575 A8 1.01438 0.00003 0.00186 0.00015 0.00200 1.01639 A9 1.74430 -0.00003 -0.00601 -0.00038 -0.00638 1.73792 A10 1.69831 -0.00008 -0.00777 -0.00091 -0.00866 1.68965 A11 1.54975 -0.00008 -0.00745 -0.00016 -0.00757 1.54218 A12 1.07558 -0.00006 -0.00615 -0.00030 -0.00645 1.06913 A13 1.61058 0.00000 -0.00553 0.00063 -0.00490 1.60568 A14 2.20962 -0.00011 -0.00921 -0.00004 -0.00926 2.20036 A15 2.17915 -0.00010 -0.01018 -0.00047 -0.01065 2.16850 A16 1.61867 0.00004 -0.00269 0.00084 -0.00193 1.61673 A17 1.07490 -0.00005 -0.00714 -0.00037 -0.00750 1.06741 A18 1.56046 -0.00004 -0.00367 0.00017 -0.00355 1.55691 A19 2.61534 0.00011 -0.00135 0.00127 -0.00009 2.61525 A20 2.01455 0.00010 0.00008 0.00030 0.00036 2.01491 A21 2.05125 0.00007 0.00512 0.00030 0.00540 2.05664 A22 1.86322 0.00000 0.00024 -0.00044 -0.00021 1.86301 A23 1.90277 0.00005 -0.00256 0.00013 -0.00242 1.90035 A24 2.12300 -0.00011 0.00309 -0.00181 0.00127 2.12427 A25 2.12149 -0.00013 0.00042 -0.00135 -0.00094 2.12055 A26 1.87841 -0.00003 0.00503 -0.00037 0.00465 1.88306 A27 1.54900 -0.00015 -0.00115 -0.00155 -0.00272 1.54629 A28 1.47913 -0.00016 -0.00210 -0.00176 -0.00386 1.47527 A29 2.24772 0.00003 0.00298 0.00001 0.00291 2.25063 A30 1.99846 0.00011 0.00382 0.00102 0.00482 2.00329 A31 2.00132 0.00008 0.00454 0.00041 0.00493 2.00625 A32 1.63305 -0.00001 -0.00105 -0.00052 -0.00159 1.63146 A33 1.66460 0.00016 0.00119 0.00172 0.00289 1.66749 A34 2.08643 -0.00016 -0.00049 -0.00200 -0.00255 2.08388 A35 1.90833 -0.00003 0.00152 -0.00026 0.00123 1.90956 A36 1.89508 -0.00005 0.00326 -0.00044 0.00280 1.89788 A37 1.46295 -0.00010 -0.00318 -0.00078 -0.00394 1.45901 A38 1.55368 -0.00012 -0.00217 -0.00103 -0.00318 1.55050 A39 2.16612 -0.00009 0.00351 -0.00151 0.00193 2.16805 A40 2.20663 -0.00001 0.00295 -0.00018 0.00273 2.20935 A41 1.97887 0.00010 0.00654 0.00058 0.00708 1.98595 A42 1.67649 0.00010 0.00408 0.00081 0.00488 1.68138 A43 1.65129 -0.00004 -0.00023 -0.00086 -0.00112 1.65017 A44 2.03344 0.00010 0.00112 0.00030 0.00141 2.03485 A45 2.59094 0.00005 0.00041 0.00078 0.00121 2.59215 A46 2.03941 0.00004 0.00643 0.00004 0.00643 2.04584 A47 1.91901 0.00006 0.00141 0.00028 0.00165 1.92066 A48 1.84457 -0.00004 -0.00454 -0.00077 -0.00529 1.83928 A49 2.11584 -0.00133 0.00270 -0.00522 -0.00252 2.11332 A50 2.09685 0.00101 -0.00176 0.00450 0.00274 2.09960 A51 2.07048 0.00031 -0.00094 0.00072 -0.00022 2.07026 A52 2.13420 0.00033 0.00027 0.00005 0.00032 2.13452 A53 2.02511 0.00041 -0.00091 0.00153 0.00061 2.02573 A54 2.12387 -0.00074 0.00064 -0.00158 -0.00093 2.12294 A55 2.13269 0.00034 0.00018 0.00010 0.00028 2.13297 A56 2.02509 0.00031 -0.00123 0.00130 0.00008 2.02517 A57 2.12540 -0.00066 0.00105 -0.00141 -0.00036 2.12504 A58 2.07761 -0.00053 0.00041 -0.00069 -0.00028 2.07733 A59 2.08876 0.00032 -0.00035 0.00042 0.00008 2.08884 A60 2.11681 0.00020 -0.00007 0.00027 0.00020 2.11701 A61 2.07818 -0.00045 0.00039 -0.00062 -0.00023 2.07794 A62 2.08898 0.00027 -0.00015 0.00028 0.00013 2.08910 A63 2.11603 0.00018 -0.00023 0.00034 0.00011 2.11614 A64 2.07321 -0.00001 -0.00031 0.00044 0.00013 2.07334 A65 2.10537 0.00001 0.00027 -0.00020 0.00006 2.10543 A66 2.10460 0.00000 0.00004 -0.00024 -0.00020 2.10441 D1 -0.89102 0.00011 -0.00203 0.00137 -0.00068 -0.89170 D2 0.30992 -0.00004 0.00238 -0.00073 0.00161 0.31154 D3 -3.11037 -0.00005 -0.00409 -0.00305 -0.00714 -3.11751 D4 -1.90943 -0.00020 0.00032 -0.00515 -0.00485 -1.91428 D5 0.65188 0.00006 0.00915 -0.00011 0.00908 0.66095 D6 -0.56093 0.00000 0.00135 -0.00011 0.00124 -0.55969 D7 -2.02853 0.00025 0.01190 0.00126 0.01321 -2.01532 D8 3.04185 0.00019 0.00410 0.00127 0.00537 3.04722 D9 -0.65210 -0.00004 -0.00929 -0.00018 -0.00943 -0.66153 D10 0.47108 -0.00011 -0.00493 -0.00110 -0.00602 0.46506 D11 2.03670 0.00011 -0.00442 0.00169 -0.00274 2.03396 D12 -3.12330 0.00003 -0.00006 0.00076 0.00067 -3.12263 D13 1.00345 0.00001 0.00575 -0.00022 0.00554 1.00899 D14 -0.29081 0.00008 0.00032 0.00144 0.00179 -0.28903 D15 3.10778 0.00008 0.00476 0.00349 0.00825 3.11604 D16 1.81352 0.00015 -0.00067 0.00515 0.00450 1.81802 D17 -1.60678 0.00013 0.00168 0.00390 0.00560 -1.60119 D18 1.53003 0.00013 0.00110 0.00383 0.00494 1.53496 D19 -2.71755 0.00002 0.00045 0.00104 0.00145 -2.71609 D20 0.41926 0.00002 -0.00014 0.00097 0.00080 0.42006 D21 2.58469 -0.00012 -0.00124 -0.00122 -0.00243 2.58226 D22 -0.56168 -0.00012 -0.00182 -0.00129 -0.00309 -0.56478 D23 1.61600 0.00004 0.00405 -0.00179 0.00227 1.61826 D24 -1.53038 0.00004 0.00347 -0.00187 0.00161 -1.52877 D25 -0.49928 -0.00005 0.00259 -0.00081 0.00176 -0.49752 D26 0.49742 0.00002 -0.00211 0.00060 -0.00144 0.49598 D27 0.56891 -0.00008 -0.00647 -0.00038 -0.00669 0.56223 D28 -0.71621 -0.00005 0.00296 -0.00132 0.00150 -0.71471 D29 -0.05516 0.00007 -0.00298 -0.00169 -0.00467 -0.05983 D30 -1.21805 0.00005 0.00054 -0.00016 0.00036 -1.21768 D31 1.31302 0.00006 0.00253 0.00127 0.00383 1.31685 D32 0.10227 0.00003 0.00651 0.00274 0.00927 0.11154 D33 -0.78935 0.00008 0.00525 0.00139 0.00661 -0.78273 D34 0.32134 0.00013 0.00293 0.00149 0.00438 0.32572 D35 0.21770 0.00002 0.00480 0.00087 0.00568 0.22338 D36 1.32838 0.00007 0.00248 0.00097 0.00345 1.33183 D37 1.62302 -0.00005 -0.00038 -0.00058 -0.00092 1.62210 D38 0.32908 0.00012 -0.00106 0.00164 0.00061 0.32969 D39 0.93729 -0.00003 0.00498 -0.00026 0.00474 0.94203 D40 -0.35665 0.00014 0.00429 0.00197 0.00627 -0.35038 D41 -1.70895 -0.00004 -0.00346 -0.00025 -0.00378 -1.71273 D42 -0.21905 0.00001 0.00422 0.00004 0.00423 -0.21482 D43 -1.00333 -0.00006 -0.00658 -0.00044 -0.00703 -1.01036 D44 0.48657 0.00000 0.00110 -0.00015 0.00098 0.48755 D45 -0.21661 -0.00002 -0.00500 -0.00083 -0.00585 -0.22247 D46 -1.35674 -0.00009 -0.00337 -0.00118 -0.00457 -1.36131 D47 0.76543 -0.00010 -0.00726 -0.00172 -0.00895 0.75648 D48 -0.37470 -0.00017 -0.00562 -0.00207 -0.00766 -0.38236 D49 0.74713 -0.00007 -0.00639 -0.00128 -0.00769 0.73944 D50 -0.40281 -0.00019 -0.00668 -0.00240 -0.00903 -0.41184 D51 -0.21870 -0.00003 -0.00477 -0.00088 -0.00566 -0.22437 D52 -1.36865 -0.00015 -0.00507 -0.00200 -0.00701 -1.37565 D53 -1.68590 -0.00005 -0.00074 -0.00076 -0.00174 -1.68763 D54 -0.52042 0.00020 0.00766 0.00175 0.00925 -0.51116 D55 -0.71106 -0.00017 -0.01288 -0.00144 -0.01433 -0.72539 D56 0.45442 0.00008 -0.00448 0.00107 -0.00334 0.45108 D57 1.78166 0.00006 0.00183 0.00177 0.00367 1.78534 D58 0.76496 0.00004 -0.00134 0.00146 0.00025 0.76520 D59 0.70562 0.00012 0.01083 0.00142 0.01217 0.71779 D60 -0.31108 0.00009 0.00766 0.00111 0.00874 -0.30234 D61 0.21552 0.00002 0.00490 0.00081 0.00573 0.22125 D62 1.32451 0.00010 0.00475 0.00158 0.00622 1.33073 D63 -0.78301 0.00003 0.00625 0.00067 0.00692 -0.77609 D64 0.32598 0.00012 0.00610 0.00144 0.00741 0.33339 D65 -0.92213 0.00004 0.00047 0.00295 0.00342 -0.91871 D66 0.02009 -0.00011 0.00054 0.00089 0.00143 0.02152 D67 0.02950 0.00017 0.00253 0.00233 0.00484 0.03434 D68 0.97171 0.00003 0.00261 0.00028 0.00286 0.97457 D69 2.10632 -0.00008 -0.00229 -0.00070 -0.00300 2.10332 D70 0.91171 -0.00009 -0.00327 -0.00068 -0.00395 0.90777 D71 0.16637 -0.00010 -0.00315 -0.00109 -0.00425 0.16212 D72 -1.02824 -0.00011 -0.00413 -0.00108 -0.00519 -1.03343 D73 -0.06878 -0.00015 -0.00034 -0.00214 -0.00254 -0.07133 D74 0.99471 -0.00011 -0.00148 -0.00192 -0.00343 0.99128 D75 -1.06822 -0.00005 -0.00031 -0.00080 -0.00112 -1.06935 D76 -0.00473 -0.00001 -0.00145 -0.00058 -0.00201 -0.00674 D77 -1.05157 -0.00002 -0.00063 -0.00027 -0.00090 -1.05247 D78 0.02752 0.00005 0.00190 0.00054 0.00241 0.02993 D79 0.00472 0.00001 0.00145 0.00058 0.00204 0.00676 D80 1.08380 0.00008 0.00398 0.00139 0.00536 1.08916 D81 1.10608 0.00004 0.00133 0.00070 0.00199 1.10807 D82 0.03384 0.00005 0.00061 0.00048 0.00107 0.03490 D83 0.00466 0.00001 0.00143 0.00058 0.00201 0.00666 D84 -1.06758 0.00001 0.00071 0.00036 0.00108 -1.06650 D85 -0.12420 -0.00006 -0.00645 -0.00059 -0.00710 -0.13129 D86 0.97025 -0.00009 -0.00413 -0.00127 -0.00541 0.96483 D87 -1.09917 0.00001 -0.00377 0.00011 -0.00370 -1.10287 D88 -0.00472 -0.00001 -0.00145 -0.00057 -0.00202 -0.00674 D89 -2.07424 0.00013 0.00127 0.00111 0.00235 -2.07189 D90 -0.05803 0.00020 0.00732 0.00222 0.00956 -0.04847 D91 -1.06035 -0.00007 -0.00257 -0.00118 -0.00378 -1.06413 D92 0.95586 0.00000 0.00348 -0.00007 0.00343 0.95929 D93 0.88771 -0.00016 -0.00597 -0.00444 -0.01046 0.87725 D94 -0.01025 -0.00019 -0.00559 -0.00268 -0.00823 -0.01849 D95 -0.11868 -0.00007 -0.00780 -0.00299 -0.01080 -0.12948 D96 -1.01664 -0.00011 -0.00742 -0.00123 -0.00857 -1.02521 D97 3.13704 0.00000 -0.00046 -0.00012 -0.00058 3.13646 D98 -0.00432 0.00000 -0.00059 -0.00011 -0.00070 -0.00501 D99 0.00016 0.00000 0.00011 -0.00005 0.00006 0.00022 D100 -3.14120 0.00000 -0.00001 -0.00004 -0.00006 -3.14125 D101 -3.13710 0.00001 0.00045 0.00019 0.00064 -3.13646 D102 0.00454 0.00001 0.00052 0.00020 0.00071 0.00526 D103 -0.00017 0.00000 -0.00011 0.00010 -0.00001 -0.00018 D104 3.14147 0.00000 -0.00004 0.00011 0.00007 3.14154 D105 0.00008 0.00000 -0.00004 -0.00004 -0.00009 0.00000 D106 -3.14138 0.00000 -0.00002 -0.00006 -0.00008 -3.14147 D107 3.14142 0.00000 0.00009 -0.00005 0.00003 3.14146 D108 -0.00004 0.00000 0.00011 -0.00007 0.00004 0.00000 D109 -0.00007 0.00000 0.00005 -0.00005 0.00000 -0.00007 D110 -3.14146 0.00000 0.00003 -0.00005 -0.00002 -3.14148 D111 3.14147 0.00000 -0.00003 -0.00005 -0.00008 3.14139 D112 0.00008 0.00000 -0.00004 -0.00006 -0.00010 -0.00002 D113 -0.00031 0.00000 -0.00003 0.00009 0.00007 -0.00024 D114 3.14096 0.00001 -0.00008 0.00018 0.00010 3.14107 D115 3.14115 0.00001 -0.00005 0.00011 0.00006 3.14122 D116 -0.00076 0.00001 -0.00010 0.00020 0.00010 -0.00066 D117 0.00031 0.00000 0.00002 -0.00005 -0.00003 0.00028 D118 -3.14097 -0.00001 0.00008 -0.00014 -0.00006 -3.14103 D119 -3.14149 0.00000 0.00004 -0.00005 -0.00001 -3.14149 D120 0.00042 -0.00001 0.00009 -0.00014 -0.00004 0.00038 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.023764 0.001800 NO RMS Displacement 0.004953 0.001200 NO Predicted change in Energy=-6.443631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 00:11:34 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.015436 -0.022732 0.020538 2 29 0 -1.421181 0.044747 5.972775 3 29 0 2.174750 -0.061846 4.297394 4 29 0 -2.050058 0.037692 3.618015 5 29 0 0.007190 -1.282878 4.172914 6 29 0 1.591920 -1.277129 2.112083 7 29 0 -0.807888 -1.087141 1.768762 8 29 0 -0.862235 1.356119 1.829145 9 29 0 1.543479 1.129394 2.155976 10 29 0 0.043463 1.264740 4.230988 11 7 0 0.457343 -0.010546 -1.945335 12 6 0 1.388380 0.013498 -2.941373 13 6 0 -0.865747 -0.032908 -2.286547 14 6 0 1.034116 0.016276 -4.298551 15 1 0 2.425874 0.030367 -2.623937 16 6 0 -1.293204 -0.031687 -3.621501 17 1 0 -1.569888 -0.051626 -1.461652 18 6 0 -0.329262 -0.006515 -4.648590 19 1 0 1.810496 0.035708 -5.056559 20 1 0 -2.354778 -0.049865 -3.846122 21 1 0 -0.632898 -0.004473 -5.691016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.432012 0.000000 3 Cu 4.431370 3.968499 0.000000 4 Cu 4.726811 2.437301 4.280242 0.000000 5 Cu 4.454970 2.653739 2.490930 2.506809 0.000000 6 Cu 2.506074 5.072581 2.567526 4.154587 2.599698 7 Cu 2.741124 4.396707 4.042442 2.495591 2.546098 8 Cu 2.949226 4.381985 4.162470 2.519768 3.635033 9 Cu 2.483208 4.953142 2.530460 4.030246 3.499612 10 Cu 4.508903 2.582128 2.511300 2.502841 2.548539 11 N 2.043594 8.138082 6.474858 6.102479 6.265337 12 C 2.985518 9.346477 7.281744 7.406011 7.362157 13 C 2.976843 8.278342 7.252154 6.022577 6.636949 14 C 4.319306 10.560750 8.671645 8.496152 8.631808 15 H 2.997566 9.418253 6.926499 7.680884 7.332928 16 C 4.312116 9.595434 8.645028 7.279301 8.000588 17 H 2.980205 7.436539 6.869427 5.103093 5.979255 18 C 4.858934 10.677468 9.289982 8.443924 8.919711 19 H 5.139304 11.493042 9.361550 9.494846 9.495986 20 H 5.129341 9.863635 9.318456 7.470867 8.450098 21 H 5.944677 11.690502 10.375669 9.416378 9.967003 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.431675 0.000000 8 Cu 3.610668 2.444610 0.000000 9 Cu 2.407411 3.254518 2.438377 0.000000 10 Cu 3.653571 3.509801 2.568558 2.563989 0.000000 11 N 4.399334 4.068707 4.225608 4.393167 6.320176 12 C 5.219632 5.312284 5.442953 5.220369 7.403862 13 C 5.190006 4.190499 4.343769 5.185685 6.707371 14 C 6.563556 6.436054 6.552861 6.569582 8.677160 15 H 4.983464 5.567929 5.692030 4.983378 7.361356 16 C 6.538275 5.514022 5.641035 6.540193 8.070253 17 H 4.926507 3.476853 3.648543 4.916818 6.061508 18 C 7.142276 6.525277 6.640925 7.148397 8.977858 19 H 7.291141 7.396061 7.503325 7.299870 9.533701 20 H 7.251400 5.915719 6.034329 7.253430 8.527571 21 H 8.213271 7.539965 7.645693 8.221773 10.025693 11 12 13 14 15 11 N 0.000000 12 C 1.363634 0.000000 13 C 1.366562 2.347772 0.000000 14 C 2.423017 1.402656 2.767681 0.000000 15 H 2.082616 1.085101 3.309471 2.177503 0.000000 16 C 2.423714 2.766858 1.401721 2.424276 3.851042 17 H 2.084538 3.308347 1.084720 3.851421 4.162180 18 C 2.815377 2.421835 2.422346 1.407781 3.419262 19 H 3.393062 2.157009 3.852265 1.085227 2.509256 20 H 3.394489 3.851469 2.156334 3.419601 4.935059 21 H 3.901126 3.412685 3.412541 2.172170 4.331774 16 17 18 19 20 16 C 0.000000 17 H 2.177590 0.000000 18 C 1.408804 3.420199 0.000000 19 H 3.420071 4.935380 2.178712 0.000000 20 H 1.085230 2.510329 2.179116 4.338431 0.000000 21 H 2.172472 4.332169 1.085748 2.524742 2.523997 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2863676 0.0972860 0.0869494 Leave Link 202 at Wed Jul 30 00:11:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3683.5371880941 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 00:11:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6808 LenP2D= 26426. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 00:12:19 2008, MaxMem= 1009254400 cpu: 23.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 00:12:32 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2354.68954898325 Leave Link 401 at Wed Jul 30 00:12:59 2008, MaxMem= 1009254400 cpu: 56.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07809235307 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07809235307 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 4.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=4.01D-03 OVMax= 4.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-04 CP: 1.00D+00 E= -2210.07816066996 Delta-E= -0.000068316889 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07816066996 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 4.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.206D+00 0.794D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=1.75D-03 DE=-6.83D-05 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.03D-05 CP: 1.00D+00 1.01D+00 E= -2210.07814398982 Delta-E= 0.000016680144 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07816066996 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: -0.154D-01 0.654D+00 0.361D+00 Coeff-En: 0.000D+00 0.696D+00 0.304D+00 Coeff: -0.600D-02 0.680D+00 0.326D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=8.48D-04 DE= 1.67D-05 OVMax= 8.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.03D+00 4.48D-01 E= -2210.07816890106 Delta-E= -0.000024911240 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07816890106 IErMin= 4 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.388D+00 0.184D+00 0.442D+00 Coeff: -0.137D-01 0.388D+00 0.184D+00 0.442D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=2.02D-04 DE=-2.49D-05 OVMax= 5.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.04D+00 4.09D-01 7.75D-01 E= -2210.07816936235 Delta-E= -0.000000461296 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07816936235 IErMin= 5 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-02 0.148D+00 0.592D-01 0.358D+00 0.442D+00 Coeff: -0.668D-02 0.148D+00 0.592D-01 0.358D+00 0.442D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=7.53D-05 DE=-4.61D-07 OVMax= 2.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.04D+00 4.20D-01 7.56D-01 7.03D-01 E= -2210.07816950348 Delta-E= -0.000000141134 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07816950348 IErMin= 6 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.151D-01-0.383D-02 0.169D+00 0.309D+00 0.512D+00 Coeff: -0.151D-02 0.151D-01-0.383D-02 0.169D+00 0.309D+00 0.512D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=3.24D-05 DE=-1.41D-07 OVMax= 1.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.04D+00 4.20D-01 8.01D-01 7.59D-01 CP: 9.11D-01 E= -2210.07816952531 Delta-E= -0.000000021823 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07816952531 IErMin= 7 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.307D-01-0.215D-01 0.442D-01 0.151D+00 0.413D+00 Coeff-Com: 0.443D+00 Coeff: 0.574D-03-0.307D-01-0.215D-01 0.442D-01 0.151D+00 0.413D+00 Coeff: 0.443D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=1.85D-05 DE=-2.18D-08 OVMax= 7.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.04D+00 4.21D-01 8.36D-01 7.90D-01 CP: 9.49D-01 6.99D-01 E= -2210.07816953329 Delta-E= -0.000000007986 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07816953329 IErMin= 8 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 8.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-03-0.217D-01-0.128D-01 0.313D-02 0.558D-01 0.163D+00 Coeff-Com: 0.275D+00 0.537D+00 Coeff: 0.584D-03-0.217D-01-0.128D-01 0.313D-02 0.558D-01 0.163D+00 Coeff: 0.275D+00 0.537D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=8.53D-06 DE=-7.99D-09 OVMax= 4.98D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.04D+00 4.22D-01 8.43D-01 8.22D-01 CP: 9.57D-01 8.07D-01 8.47D-01 E= -2210.07816953465 Delta-E= -0.000000001355 Rises=F Damp=F DIIS: error= 8.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07816953465 IErMin= 9 ErrMin= 8.59D-07 ErrMax= 8.59D-07 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.931D-02-0.506D-02-0.527D-02 0.944D-02 0.368D-01 Coeff-Com: 0.876D-01 0.390D+00 0.496D+00 Coeff: 0.322D-03-0.931D-02-0.506D-02-0.527D-02 0.944D-02 0.368D-01 Coeff: 0.876D-01 0.390D+00 0.496D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=3.88D-06 DE=-1.36D-09 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.04D+00 4.23D-01 8.46D-01 8.24D-01 CP: 9.80D-01 8.06D-01 9.39D-01 7.54D-01 E= -2210.07816953510 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07816953510 IErMin=10 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-04-0.538D-03 0.218D-04-0.613D-02-0.135D-01-0.327D-01 Coeff-Com: -0.284D-01 0.176D+00 0.462D+00 0.444D+00 Coeff: 0.800D-04-0.538D-03 0.218D-04-0.613D-02-0.135D-01-0.327D-01 Coeff: -0.284D-01 0.176D+00 0.462D+00 0.444D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.02D-06 DE=-4.52D-10 OVMax= 1.48D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 1.04D+00 4.23D-01 8.48D-01 8.25D-01 CP: 9.94D-01 8.13D-01 1.02D+00 8.68D-01 7.58D-01 E= -2210.07816953521 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07816953521 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 7.30D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.135D-02 0.849D-03-0.211D-02-0.779D-02-0.260D-01 Coeff-Com: -0.275D-01 0.249D-01 0.177D+00 0.242D+00 0.617D+00 Coeff: -0.116D-04 0.135D-02 0.849D-03-0.211D-02-0.779D-02-0.260D-01 Coeff: -0.275D-01 0.249D-01 0.177D+00 0.242D+00 0.617D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=6.92D-07 DE=-1.09D-10 OVMax= 5.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.04D+00 4.23D-01 8.48D-01 8.27D-01 CP: 9.93D-01 8.35D-01 1.04D+00 9.02D-01 7.68D-01 CP: 8.43D-01 E= -2210.07816953520 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.07816953521 IErMin=12 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 7.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.935D-03 0.557D-03-0.713D-03-0.374D-02-0.132D-01 Coeff-Com: -0.146D-01-0.169D-02 0.571D-01 0.940D-01 0.399D+00 0.482D+00 Coeff: -0.151D-04 0.935D-03 0.557D-03-0.713D-03-0.374D-02-0.132D-01 Coeff: -0.146D-01-0.169D-02 0.571D-01 0.940D-01 0.399D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=4.29D-07 DE= 1.09D-11 OVMax= 1.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.04D+00 4.23D-01 8.48D-01 8.27D-01 CP: 9.93D-01 8.35D-01 1.04D+00 9.25D-01 7.88D-01 CP: 8.52D-01 7.22D-01 E= -2210.07816953523 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07816953523 IErMin=13 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.453D-03 0.250D-03 0.578D-04-0.100D-02-0.421D-02 Coeff-Com: -0.590D-02-0.903D-02 0.350D-02 0.222D-01 0.198D+00 0.383D+00 Coeff-Com: 0.412D+00 Coeff: -0.113D-04 0.453D-03 0.250D-03 0.578D-04-0.100D-02-0.421D-02 Coeff: -0.590D-02-0.903D-02 0.350D-02 0.222D-01 0.198D+00 0.383D+00 Coeff: 0.412D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=1.78D-07 DE=-2.91D-11 OVMax= 4.68D-07 SCF Done: E(RB+HF-LYP) = -2210.07816954 A.U. after 13 cycles Convg = 0.5995D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521084887593D+03 PE=-1.275049125609D+04 EE= 5.335791010862D+03 Leave Link 502 at Wed Jul 30 00:21:32 2008, MaxMem= 1009254400 cpu: 1992.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6808 LenP2D= 26426. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 00:21:54 2008, MaxMem= 1009254400 cpu: 40.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 00:22:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 00:24:41 2008, MaxMem= 1009254400 cpu: 580.3 (Enter /share/apps//g03/l716.exe) Dipole =-1.09736282D-02-1.31645810D-02-3.50430074D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000183687 -0.000637664 0.000514818 2 29 0.000198363 0.000059129 0.000056205 3 29 -0.000127757 0.000059344 0.000104919 4 29 0.000102786 -0.000405269 -0.000049979 5 29 -0.000329339 0.000624296 0.000215012 6 29 0.000478304 -0.001471363 -0.000172309 7 29 0.000678755 0.000036585 -0.000295194 8 29 -0.000361607 0.001062049 -0.000170828 9 29 -0.000222440 0.000958979 -0.000258764 10 29 0.000038945 -0.000483258 0.000326295 11 7 -0.002044498 0.000183763 -0.002609284 12 6 -0.001778533 -0.000070184 0.002943759 13 6 0.004008686 0.000092094 0.001242418 14 6 0.000029210 -0.000003985 -0.000980943 15 1 0.000566881 0.000009620 -0.000329406 16 6 -0.000334726 -0.000002979 -0.001327940 17 1 -0.000632723 -0.000010451 0.000037996 18 6 0.000113442 0.000011004 0.001434300 19 1 0.000078811 0.000011784 -0.000155788 20 1 -0.000156388 -0.000001394 -0.000066446 21 1 -0.000122486 -0.000022100 -0.000458842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008686 RMS 0.000922779 Leave Link 716 at Wed Jul 30 00:24:53 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002604349 RMS 0.000292091 Search for a local minimum. Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 Trust test= 1.42D+00 RLast= 8.64D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00294 0.00950 0.01475 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02142 0.02176 Eigenvalues --- 0.02207 0.02348 0.03022 0.03084 0.03816 Eigenvalues --- 0.04786 0.05662 0.06143 0.06540 0.07125 Eigenvalues --- 0.07379 0.07611 0.07808 0.07944 0.08192 Eigenvalues --- 0.08842 0.09213 0.09401 0.09675 0.10083 Eigenvalues --- 0.10567 0.11017 0.11411 0.11978 0.12266 Eigenvalues --- 0.12700 0.14208 0.16000 0.16001 0.16010 Eigenvalues --- 0.16137 0.17821 0.21830 0.22083 0.23174 Eigenvalues --- 0.24936 0.33178 0.33638 0.33968 0.34033 Eigenvalues --- 0.36551 0.41037 0.44433 0.45659 0.46067 Eigenvalues --- 0.54919 0.866381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.31011256D-05. Quartic linear search produced a step of 0.76170. Iteration 1 RMS(Cart)= 0.00697605 RMS(Int)= 0.00003473 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73579 0.00010 0.01083 -0.00029 0.01051 4.74631 R2 5.17997 -0.00036 -0.00802 -0.00197 -0.00998 5.17000 R3 5.57323 0.00019 0.00462 0.00455 0.00918 5.58241 R4 4.69258 0.00006 0.00683 -0.00077 0.00609 4.69867 R5 3.86183 0.00034 0.00203 0.00048 0.00251 3.86434 R6 7.49938 -0.00009 -0.00066 0.01630 0.01562 7.51499 R7 4.60583 0.00011 0.00774 -0.00221 0.00561 4.61144 R8 5.01484 -0.00009 -0.01331 0.00631 -0.00703 5.00781 R9 4.87951 -0.00005 -0.02146 0.00696 -0.01456 4.86495 R10 4.70718 -0.00012 0.00997 -0.00165 0.00833 4.71551 R11 4.85192 0.00019 0.00915 0.00071 0.00985 4.86177 R12 4.78188 0.00015 0.01176 0.00021 0.01201 4.79389 R13 4.74567 -0.00003 0.00925 -0.00113 0.00814 4.75381 R14 4.73718 -0.00016 0.01362 -0.00391 0.00970 4.74688 R15 4.71598 0.00006 0.00234 0.00034 0.00272 4.71870 R16 4.76167 0.00016 0.00051 0.00182 0.00236 4.76403 R17 4.72968 -0.00011 0.01201 -0.00243 0.00959 4.73927 R18 4.91272 0.00014 0.00006 0.00236 0.00241 4.91513 R19 4.81143 -0.00002 0.00569 0.00178 0.00746 4.81888 R20 4.59520 -0.00004 -0.00659 0.00072 -0.00584 4.58936 R21 4.54935 0.00064 0.00384 0.00902 0.01284 4.56219 R22 4.61964 0.00035 0.00708 0.00396 0.01099 4.63064 R23 4.60786 0.00005 -0.00937 0.00143 -0.00795 4.59992 R24 4.85387 0.00015 0.00606 0.00236 0.00839 4.86226 R25 4.84524 0.00001 0.00105 0.00143 0.00244 4.84768 R26 2.57690 -0.00186 -0.00038 -0.00155 -0.00193 2.57496 R27 2.58243 -0.00260 -0.00033 -0.00282 -0.00315 2.57928 R28 2.65064 0.00067 0.00021 0.00064 0.00085 2.65149 R29 2.05054 0.00045 0.00024 0.00045 0.00069 2.05123 R30 2.64887 0.00097 0.00013 0.00119 0.00132 2.65019 R31 2.04982 0.00044 0.00024 0.00042 0.00066 2.05048 R32 2.66032 -0.00039 -0.00016 -0.00004 -0.00019 2.66013 R33 2.05078 0.00017 0.00008 0.00011 0.00018 2.05096 R34 2.66225 -0.00069 -0.00007 -0.00060 -0.00067 2.66159 R35 2.05079 0.00017 0.00007 0.00011 0.00018 2.05097 R36 2.05177 0.00047 0.00021 0.00052 0.00073 2.05250 A1 1.43908 0.00016 -0.00065 0.00171 0.00104 1.44012 A2 2.62328 0.00005 0.00408 -0.00062 0.00343 2.62671 A3 1.34196 0.00002 -0.00269 0.00060 -0.00210 1.33986 A4 2.01993 0.00007 0.00438 0.00123 0.00560 2.02552 A5 1.99684 -0.00010 0.00066 0.00032 0.00096 1.99780 A6 2.65206 -0.00018 -0.00288 -0.00157 -0.00443 2.64763 A7 1.39575 -0.00002 0.00657 -0.00323 0.00332 1.39907 A8 1.01639 -0.00003 0.00153 -0.00343 -0.00193 1.01445 A9 1.73792 0.00005 -0.00486 -0.00034 -0.00519 1.73273 A10 1.68965 0.00001 -0.00660 -0.00065 -0.00721 1.68243 A11 1.54218 0.00000 -0.00577 0.00035 -0.00541 1.53677 A12 1.06913 -0.00003 -0.00491 -0.00171 -0.00664 1.06250 A13 1.60568 0.00008 -0.00374 0.00106 -0.00270 1.60298 A14 2.20036 -0.00001 -0.00705 0.00340 -0.00366 2.19670 A15 2.16850 0.00001 -0.00811 0.00260 -0.00552 2.16298 A16 1.61673 0.00008 -0.00147 0.00089 -0.00063 1.61610 A17 1.06741 -0.00002 -0.00571 -0.00126 -0.00697 1.06044 A18 1.55691 -0.00001 -0.00271 0.00000 -0.00273 1.55418 A19 2.61525 0.00015 -0.00007 0.00380 0.00373 2.61898 A20 2.01491 0.00009 0.00028 -0.00051 -0.00022 2.01468 A21 2.05664 0.00005 0.00411 0.00155 0.00565 2.06229 A22 1.86301 -0.00003 -0.00016 -0.00054 -0.00070 1.86231 A23 1.90035 0.00007 -0.00184 0.00108 -0.00077 1.89959 A24 2.12427 -0.00014 0.00097 -0.00230 -0.00134 2.12293 A25 2.12055 -0.00016 -0.00072 -0.00146 -0.00219 2.11837 A26 1.88306 -0.00011 0.00354 -0.00092 0.00261 1.88567 A27 1.54629 -0.00015 -0.00207 -0.00224 -0.00432 1.54197 A28 1.47527 -0.00016 -0.00294 -0.00176 -0.00469 1.47057 A29 2.25063 0.00004 0.00222 0.00056 0.00274 2.25337 A30 2.00329 0.00006 0.00367 -0.00053 0.00314 2.00642 A31 2.00625 0.00007 0.00375 0.00037 0.00410 2.01034 A32 1.63146 0.00001 -0.00121 -0.00085 -0.00209 1.62938 A33 1.66749 0.00018 0.00220 0.00201 0.00419 1.67168 A34 2.08388 -0.00019 -0.00194 -0.00226 -0.00423 2.07965 A35 1.90956 -0.00010 0.00094 -0.00202 -0.00112 1.90844 A36 1.89788 -0.00010 0.00213 -0.00096 0.00114 1.89902 A37 1.45901 -0.00012 -0.00300 -0.00088 -0.00387 1.45514 A38 1.55050 -0.00013 -0.00242 -0.00173 -0.00415 1.54635 A39 2.16805 -0.00011 0.00147 -0.00204 -0.00061 2.16744 A40 2.20935 -0.00004 0.00208 -0.00045 0.00158 2.21094 A41 1.98595 0.00003 0.00539 0.00024 0.00561 1.99155 A42 1.68138 0.00009 0.00372 0.00063 0.00434 1.68572 A43 1.65017 -0.00002 -0.00085 -0.00135 -0.00223 1.64795 A44 2.03485 0.00007 0.00107 -0.00100 0.00007 2.03491 A45 2.59215 0.00005 0.00092 0.00277 0.00368 2.59583 A46 2.04584 -0.00001 0.00490 0.00083 0.00570 2.05155 A47 1.92066 0.00005 0.00125 0.00035 0.00158 1.92224 A48 1.83928 -0.00001 -0.00403 0.00028 -0.00374 1.83554 A49 2.11332 -0.00119 -0.00192 -0.00570 -0.00762 2.10570 A50 2.09960 0.00080 0.00209 0.00472 0.00681 2.10641 A51 2.07026 0.00039 -0.00017 0.00098 0.00081 2.07107 A52 2.13452 0.00024 0.00024 -0.00003 0.00022 2.13474 A53 2.02573 0.00037 0.00047 0.00164 0.00211 2.02784 A54 2.12294 -0.00061 -0.00071 -0.00161 -0.00233 2.12061 A55 2.13297 0.00025 0.00022 0.00002 0.00023 2.13320 A56 2.02517 0.00034 0.00006 0.00178 0.00184 2.02701 A57 2.12504 -0.00059 -0.00027 -0.00180 -0.00207 2.12297 A58 2.07733 -0.00048 -0.00021 -0.00080 -0.00101 2.07632 A59 2.08884 0.00030 0.00006 0.00053 0.00059 2.08943 A60 2.11701 0.00018 0.00015 0.00027 0.00042 2.11744 A61 2.07794 -0.00039 -0.00018 -0.00068 -0.00085 2.07709 A62 2.08910 0.00023 0.00010 0.00029 0.00039 2.08949 A63 2.11614 0.00016 0.00008 0.00038 0.00046 2.11660 A64 2.07334 -0.00001 0.00010 0.00051 0.00061 2.07395 A65 2.10543 0.00000 0.00005 -0.00033 -0.00028 2.10515 A66 2.10441 0.00002 -0.00015 -0.00018 -0.00033 2.10408 D1 -0.89170 0.00014 -0.00052 0.00010 -0.00043 -0.89212 D2 0.31154 -0.00007 0.00123 -0.00241 -0.00119 0.31035 D3 -3.11751 -0.00001 -0.00544 -0.00352 -0.00900 -3.12652 D4 -1.91428 -0.00021 -0.00370 -0.00603 -0.00977 -1.92405 D5 0.66095 -0.00003 0.00691 -0.00219 0.00476 0.66571 D6 -0.55969 -0.00002 0.00094 -0.00036 0.00060 -0.55909 D7 -2.01532 0.00015 0.01006 -0.00121 0.00887 -2.00644 D8 3.04722 0.00015 0.00409 0.00061 0.00471 3.05194 D9 -0.66153 0.00005 -0.00718 0.00168 -0.00547 -0.66700 D10 0.46506 -0.00009 -0.00459 -0.00076 -0.00534 0.45973 D11 2.03396 0.00017 -0.00209 0.00242 0.00035 2.03431 D12 -3.12263 0.00003 0.00051 -0.00002 0.00048 -3.12215 D13 1.00899 -0.00002 0.00422 0.00108 0.00527 1.01426 D14 -0.28903 0.00010 0.00136 0.00311 0.00448 -0.28454 D15 3.11604 0.00003 0.00629 0.00379 0.01002 3.12606 D16 1.81802 0.00015 0.00343 0.00583 0.00924 1.82726 D17 -1.60119 0.00014 0.00426 0.00334 0.00763 -1.59356 D18 1.53496 0.00015 0.00376 0.00340 0.00719 1.54215 D19 -2.71609 -0.00002 0.00111 0.00015 0.00122 -2.71487 D20 0.42006 -0.00001 0.00061 0.00021 0.00078 0.42084 D21 2.58226 -0.00009 -0.00185 -0.00078 -0.00264 2.57962 D22 -0.56478 -0.00009 -0.00236 -0.00072 -0.00308 -0.56786 D23 1.61826 0.00001 0.00173 -0.00207 -0.00032 1.61794 D24 -1.52877 0.00002 0.00123 -0.00200 -0.00076 -1.52953 D25 -0.49752 -0.00008 0.00134 -0.00110 0.00024 -0.49728 D26 0.49598 0.00003 -0.00110 0.00086 -0.00020 0.49578 D27 0.56223 -0.00003 -0.00509 0.00089 -0.00414 0.55809 D28 -0.71471 -0.00011 0.00114 -0.00315 -0.00204 -0.71675 D29 -0.05983 0.00009 -0.00356 -0.00522 -0.00879 -0.06862 D30 -1.21768 0.00002 0.00028 -0.00289 -0.00262 -1.22030 D31 1.31685 0.00008 0.00292 0.00393 0.00686 1.32371 D32 0.11154 -0.00001 0.00706 0.00590 0.01300 0.12454 D33 -0.78273 0.00006 0.00504 0.00186 0.00689 -0.77584 D34 0.32572 0.00009 0.00334 0.00210 0.00542 0.33113 D35 0.22338 0.00003 0.00433 0.00165 0.00599 0.22937 D36 1.33183 0.00006 0.00263 0.00189 0.00451 1.33634 D37 1.62210 -0.00006 -0.00070 0.00032 -0.00037 1.62173 D38 0.32969 0.00014 0.00046 0.00187 0.00235 0.33204 D39 0.94203 -0.00008 0.00361 0.00138 0.00498 0.94701 D40 -0.35038 0.00013 0.00477 0.00292 0.00771 -0.34267 D41 -1.71273 -0.00001 -0.00288 -0.00069 -0.00359 -1.71632 D42 -0.21482 0.00001 0.00322 0.00009 0.00329 -0.21153 D43 -1.01036 -0.00002 -0.00535 -0.00201 -0.00734 -1.01770 D44 0.48755 0.00000 0.00074 -0.00123 -0.00047 0.48709 D45 -0.22247 -0.00002 -0.00446 -0.00149 -0.00596 -0.22842 D46 -1.36131 -0.00008 -0.00348 -0.00224 -0.00574 -1.36704 D47 0.75648 -0.00006 -0.00682 -0.00209 -0.00889 0.74758 D48 -0.38236 -0.00012 -0.00584 -0.00284 -0.00867 -0.39104 D49 0.73944 -0.00006 -0.00585 -0.00205 -0.00793 0.73151 D50 -0.41184 -0.00014 -0.00688 -0.00279 -0.00965 -0.42149 D51 -0.22437 -0.00003 -0.00431 -0.00167 -0.00599 -0.23036 D52 -1.37565 -0.00012 -0.00534 -0.00241 -0.00771 -1.38336 D53 -1.68763 -0.00002 -0.00132 -0.00072 -0.00213 -1.68977 D54 -0.51116 0.00013 0.00705 -0.00020 0.00681 -0.50435 D55 -0.72539 -0.00004 -0.01092 0.00067 -0.01026 -0.73565 D56 0.45108 0.00011 -0.00254 0.00119 -0.00132 0.44977 D57 1.78534 0.00005 0.00280 0.00288 0.00566 1.79099 D58 0.76520 0.00012 0.00019 0.00446 0.00467 0.76987 D59 0.71779 0.00001 0.00927 -0.00001 0.00920 0.72699 D60 -0.30234 0.00008 0.00666 0.00157 0.00822 -0.29413 D61 0.22125 0.00002 0.00436 0.00153 0.00591 0.22715 D62 1.33073 0.00006 0.00474 0.00170 0.00637 1.33709 D63 -0.77609 0.00001 0.00527 0.00090 0.00617 -0.76991 D64 0.33339 0.00005 0.00564 0.00107 0.00664 0.34003 D65 -0.91871 0.00002 0.00260 0.00678 0.00938 -0.90933 D66 0.02152 -0.00012 0.00109 0.00419 0.00530 0.02682 D67 0.03434 0.00015 0.00369 0.00383 0.00749 0.04183 D68 0.97457 0.00002 0.00218 0.00124 0.00341 0.97798 D69 2.10332 0.00001 -0.00229 0.00291 0.00061 2.10393 D70 0.90777 -0.00006 -0.00301 0.00220 -0.00080 0.90697 D71 0.16212 -0.00005 -0.00324 -0.00145 -0.00470 0.15742 D72 -1.03343 -0.00011 -0.00396 -0.00217 -0.00611 -1.03954 D73 -0.07133 -0.00016 -0.00194 -0.00285 -0.00484 -0.07617 D74 0.99128 -0.00010 -0.00262 -0.00203 -0.00468 0.98660 D75 -1.06935 -0.00006 -0.00085 -0.00118 -0.00205 -1.07140 D76 -0.00674 0.00000 -0.00153 -0.00037 -0.00189 -0.00863 D77 -1.05247 0.00001 -0.00069 0.00017 -0.00053 -1.05300 D78 0.02993 0.00004 0.00184 0.00030 0.00210 0.03202 D79 0.00676 0.00000 0.00156 0.00037 0.00193 0.00870 D80 1.08916 0.00003 0.00408 0.00050 0.00456 1.09372 D81 1.10807 0.00004 0.00152 0.00060 0.00209 1.11016 D82 0.03490 0.00006 0.00081 0.00057 0.00135 0.03625 D83 0.00666 0.00000 0.00153 0.00037 0.00191 0.00857 D84 -1.06650 0.00001 0.00082 0.00034 0.00117 -1.06534 D85 -0.13129 -0.00005 -0.00540 -0.00035 -0.00579 -0.13708 D86 0.96483 -0.00007 -0.00412 -0.00113 -0.00527 0.95956 D87 -1.10287 0.00002 -0.00282 0.00042 -0.00241 -1.10528 D88 -0.00674 0.00000 -0.00154 -0.00036 -0.00190 -0.00864 D89 -2.07189 0.00008 0.00179 -0.00199 -0.00023 -2.07212 D90 -0.04847 0.00015 0.00728 0.00263 0.00992 -0.03855 D91 -1.06413 -0.00010 -0.00288 -0.00381 -0.00671 -1.07084 D92 0.95929 -0.00003 0.00261 0.00081 0.00344 0.96273 D93 0.87725 -0.00011 -0.00797 -0.00803 -0.01606 0.86119 D94 -0.01849 -0.00014 -0.00627 -0.00356 -0.00980 -0.02828 D95 -0.12948 -0.00003 -0.00822 -0.00567 -0.01393 -0.14340 D96 -1.02521 -0.00006 -0.00653 -0.00120 -0.00766 -1.03288 D97 3.13646 0.00000 -0.00044 0.00001 -0.00043 3.13603 D98 -0.00501 0.00001 -0.00053 0.00007 -0.00046 -0.00547 D99 0.00022 0.00000 0.00004 -0.00006 -0.00002 0.00020 D100 -3.14125 0.00000 -0.00004 0.00000 -0.00005 -3.14130 D101 -3.13646 0.00000 0.00049 0.00002 0.00051 -3.13595 D102 0.00526 0.00000 0.00054 0.00001 0.00056 0.00581 D103 -0.00018 0.00000 -0.00001 0.00006 0.00005 -0.00012 D104 3.14154 0.00000 0.00005 0.00005 0.00010 -3.14155 D105 0.00000 0.00000 -0.00006 0.00001 -0.00006 -0.00006 D106 -3.14147 0.00000 -0.00006 -0.00003 -0.00009 -3.14156 D107 3.14146 0.00000 0.00003 -0.00006 -0.00003 3.14143 D108 0.00000 0.00000 0.00003 -0.00009 -0.00006 -0.00007 D109 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D110 -3.14148 0.00000 -0.00002 -0.00001 -0.00002 -3.14151 D111 3.14139 0.00000 -0.00006 0.00000 -0.00006 3.14133 D112 -0.00002 0.00000 -0.00008 0.00001 -0.00007 -0.00010 D113 -0.00024 0.00000 0.00005 0.00005 0.00010 -0.00015 D114 3.14107 0.00001 0.00008 0.00017 0.00025 3.14131 D115 3.14122 0.00000 0.00005 0.00009 0.00014 3.14135 D116 -0.00066 0.00001 0.00008 0.00021 0.00028 -0.00038 D117 0.00028 0.00000 -0.00002 -0.00005 -0.00007 0.00021 D118 -3.14103 -0.00001 -0.00005 -0.00017 -0.00021 -3.14125 D119 -3.14149 0.00000 -0.00001 -0.00005 -0.00005 -3.14155 D120 0.00038 -0.00001 -0.00003 -0.00017 -0.00020 0.00018 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.035248 0.001800 NO RMS Displacement 0.006974 0.001200 NO Predicted change in Energy=-4.753825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 00:25:06 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.005536 -0.028284 0.019558 2 29 0 -1.412511 0.048133 5.978647 3 29 0 2.189965 -0.057174 4.297658 4 29 0 -2.051529 0.034055 3.623572 5 29 0 0.016405 -1.277527 4.183261 6 29 0 1.593631 -1.281794 2.115072 7 29 0 -0.803500 -1.090102 1.775908 8 29 0 -0.866193 1.358788 1.835951 9 29 0 1.536383 1.131422 2.153945 10 29 0 0.047754 1.260321 4.239142 11 7 0 0.445296 -0.012600 -1.947060 12 6 0 1.382321 0.011326 -2.936059 13 6 0 -0.874176 -0.032783 -2.295669 14 6 0 1.037357 0.016128 -4.296090 15 1 0 2.418714 0.026518 -2.613729 16 6 0 -1.294266 -0.029540 -3.633687 17 1 0 -1.584935 -0.051425 -1.476005 18 6 0 -0.323856 -0.004538 -4.654184 19 1 0 1.818615 0.035481 -5.049208 20 1 0 -2.354574 -0.046064 -3.864775 21 1 0 -0.621127 -0.001145 -5.698843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.431449 0.000000 3 Cu 4.439127 3.976764 0.000000 4 Cu 4.726357 2.440271 4.295694 0.000000 5 Cu 4.458185 2.650016 2.495338 2.511941 0.000000 6 Cu 2.511638 5.072752 2.572740 4.158632 2.600975 7 Cu 2.735844 4.396531 4.048086 2.497031 2.550043 8 Cu 2.954086 4.379293 4.171936 2.521016 3.638543 9 Cu 2.486428 4.949529 2.536816 4.029532 3.497355 10 Cu 4.514725 2.574423 2.515608 2.507916 2.538657 11 N 2.044921 8.140760 6.484008 6.104772 6.274139 12 C 2.979800 9.342614 7.278987 7.404093 7.362852 13 C 2.982216 8.292205 7.270592 6.035564 6.657256 14 C 4.315993 10.562817 8.671008 8.500740 8.638014 15 H 2.989025 9.407852 6.915678 7.673789 7.326028 16 C 4.316861 9.613376 8.662959 7.296938 8.023715 17 H 2.991285 7.457311 6.898194 5.121591 6.007904 18 C 4.859188 10.688548 9.298255 8.456216 8.935139 19 H 5.133960 11.491472 9.354698 9.497111 9.497917 20 H 5.136020 9.888848 9.342284 7.494904 8.479913 21 H 5.945324 11.704379 10.384383 9.431580 9.984567 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.428584 0.000000 8 Cu 3.619574 2.450428 0.000000 9 Cu 2.414208 3.248559 2.434171 0.000000 10 Cu 3.655648 3.509508 2.572998 2.565283 0.000000 11 N 4.407997 4.071977 4.232243 4.395168 6.328306 12 C 5.218308 5.309764 5.444589 5.214067 7.404361 13 C 5.206221 4.207215 4.359681 5.192806 6.725015 14 C 6.564833 6.440626 6.559586 6.564744 8.682022 15 H 4.975339 5.558635 5.689043 4.972930 7.355648 16 C 6.554107 5.534380 5.659297 6.546533 8.089882 17 H 4.951053 3.502061 3.670741 4.931358 6.086810 18 C 7.150592 6.538700 6.653919 7.148532 8.990506 19 H 7.287848 7.397610 7.507646 7.291512 9.534653 20 H 7.271446 5.942487 6.056993 7.262989 8.552853 21 H 8.222073 7.555858 7.660457 8.222155 10.040032 11 12 13 14 15 11 N 0.000000 12 C 1.362611 0.000000 13 C 1.364896 2.346023 0.000000 14 C 2.422665 1.403106 2.767316 0.000000 15 H 2.083352 1.085467 3.308746 2.176831 0.000000 16 C 2.423029 2.766310 1.402419 2.424320 3.850931 17 H 2.084523 3.307613 1.085069 3.851475 4.162895 18 C 2.814281 2.421413 2.422033 1.407678 3.418495 19 H 3.392881 2.157854 3.851982 1.085323 2.508337 20 H 3.393821 3.850999 2.157278 3.419810 4.935044 21 H 3.900419 3.412760 3.412716 2.172230 4.331204 16 17 18 19 20 16 C 0.000000 17 H 2.177283 0.000000 18 C 1.408451 3.419553 0.000000 19 H 3.420227 4.935533 2.178951 0.000000 20 H 1.085324 2.509700 2.179154 4.338784 0.000000 21 H 2.172278 4.331722 1.086137 2.525017 2.524017 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2860189 0.0971146 0.0867827 Leave Link 202 at Wed Jul 30 00:25:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.9136824307 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 00:25:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6805 LenP2D= 26406. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 00:25:46 2008, MaxMem= 1009254400 cpu: 23.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 00:25:58 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2353.50901863498 Leave Link 401 at Wed Jul 30 00:26:26 2008, MaxMem= 1009254400 cpu: 64.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07810397065 DIIS: error= 6.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07810397065 IErMin= 1 ErrMin= 6.19D-04 ErrMax= 6.19D-04 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=3.26D-03 OVMax= 3.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 1.00D+00 E= -2210.07822737971 Delta-E= -0.000123409059 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07822737971 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.104D+00 0.896D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.104D+00 0.896D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=1.81D-03 DE=-1.23D-04 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.99D-05 CP: 1.00D+00 1.00D+00 E= -2210.07820665804 Delta-E= 0.000020721674 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07822737971 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 8.92D-06 IDIUse=3 WtCom= 3.81D-01 WtEn= 6.19D-01 Coeff-Com: -0.291D-01 0.697D+00 0.332D+00 Coeff-En: 0.000D+00 0.741D+00 0.259D+00 Coeff: -0.111D-01 0.724D+00 0.287D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=9.41D-04 DE= 2.07D-05 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.03D+00 4.24D-01 E= -2210.07823430199 Delta-E= -0.000027643951 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07823430199 IErMin= 4 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 8.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.429D+00 0.169D+00 0.424D+00 Coeff: -0.220D-01 0.429D+00 0.169D+00 0.424D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=2.03D-04 DE=-2.76D-05 OVMax= 4.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 1.04D+00 3.74D-01 7.33D-01 E= -2210.07823498624 Delta-E= -0.000000684257 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07823498624 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.175D+00 0.571D-01 0.327D+00 0.451D+00 Coeff: -0.101D-01 0.175D+00 0.571D-01 0.327D+00 0.451D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=8.42D-05 DE=-6.84D-07 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.04D+00 3.83D-01 7.21D-01 6.55D-01 E= -2210.07823511075 Delta-E= -0.000000124511 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07823511075 IErMin= 6 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.180D-01-0.421D-02 0.150D+00 0.337D+00 0.501D+00 Coeff: -0.176D-02 0.180D-01-0.421D-02 0.150D+00 0.337D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.06D-05 DE=-1.25D-07 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.04D+00 3.82D-01 7.44D-01 7.18D-01 CP: 8.79D-01 E= -2210.07823513485 Delta-E= -0.000000024094 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07823513485 IErMin= 7 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.159D-01-0.130D-01 0.535D-01 0.177D+00 0.352D+00 Coeff-Com: 0.446D+00 Coeff: 0.348D-03-0.159D-01-0.130D-01 0.535D-01 0.177D+00 0.352D+00 Coeff: 0.446D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=1.51D-05 DE=-2.41D-08 OVMax= 4.98D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.04D+00 3.83D-01 7.72D-01 7.38D-01 CP: 8.75D-01 7.41D-01 E= -2210.07823513969 Delta-E= -0.000000004843 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07823513969 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-03-0.146D-01-0.843D-02 0.116D-01 0.702D-01 0.148D+00 Coeff-Com: 0.321D+00 0.472D+00 Coeff: 0.550D-03-0.146D-01-0.843D-02 0.116D-01 0.702D-01 0.148D+00 Coeff: 0.321D+00 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=8.62D-06 DE=-4.84D-09 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.04D+00 3.83D-01 7.79D-01 7.64D-01 CP: 8.76D-01 8.47D-01 6.93D-01 E= -2210.07823514121 Delta-E= -0.000000001518 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07823514121 IErMin= 9 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-03-0.776D-02-0.364D-02-0.291D-02 0.147D-01 0.398D-01 Coeff-Com: 0.127D+00 0.343D+00 0.489D+00 Coeff: 0.366D-03-0.776D-02-0.364D-02-0.291D-02 0.147D-01 0.398D-01 Coeff: 0.127D+00 0.343D+00 0.489D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.56D-06 DE=-1.52D-09 OVMax= 1.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.04D+00 3.84D-01 7.81D-01 7.67D-01 CP: 8.93D-01 8.55D-01 8.09D-01 8.33D-01 E= -2210.07823514143 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07823514143 IErMin=10 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.146D-02-0.133D-03-0.656D-02-0.137D-01-0.221D-01 Coeff-Com: -0.140D-01 0.143D+00 0.422D+00 0.492D+00 Coeff: 0.118D-03-0.146D-02-0.133D-03-0.656D-02-0.137D-01-0.221D-01 Coeff: -0.140D-01 0.143D+00 0.422D+00 0.492D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=2.15D-06 DE=-2.21D-10 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 1.04D+00 3.84D-01 7.82D-01 7.70D-01 CP: 9.10D-01 8.62D-01 8.78D-01 9.71D-01 7.70D-01 E= -2210.07823514156 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07823514156 IErMin=11 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 8.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-05 0.611D-03 0.585D-03-0.341D-02-0.111D-01-0.227D-01 Coeff-Com: -0.329D-01 0.229D-01 0.182D+00 0.331D+00 0.533D+00 Coeff: 0.429D-05 0.611D-03 0.585D-03-0.341D-02-0.111D-01-0.227D-01 Coeff: -0.329D-01 0.229D-01 0.182D+00 0.331D+00 0.533D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=7.28D-07 DE=-1.28D-10 OVMax= 5.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.04D+00 3.84D-01 7.83D-01 7.70D-01 CP: 9.11D-01 8.82D-01 9.07D-01 9.90D-01 8.60D-01 CP: 8.30D-01 E= -2210.07823514162 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07823514162 IErMin=12 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.578D-03 0.361D-03-0.105D-02-0.463D-02-0.113D-01 Coeff-Com: -0.163D-01-0.923D-02 0.437D-01 0.113D+00 0.337D+00 0.548D+00 Coeff: -0.137D-04 0.578D-03 0.361D-03-0.105D-02-0.463D-02-0.113D-01 Coeff: -0.163D-01-0.923D-02 0.437D-01 0.113D+00 0.337D+00 0.548D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=5.17D-07 DE=-6.00D-11 OVMax= 2.10D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.04D+00 3.84D-01 7.83D-01 7.71D-01 CP: 9.11D-01 8.87D-01 9.09D-01 1.03D+00 8.60D-01 CP: 8.27D-01 8.40D-01 E= -2210.07823514155 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07823514162 IErMin=13 ErrMin= 6.07D-08 ErrMax= 6.07D-08 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.317D-03 0.147D-03-0.871D-05-0.119D-02-0.349D-02 Coeff-Com: -0.612D-02-0.101D-01-0.340D-02 0.218D-01 0.141D+00 0.364D+00 Coeff-Com: 0.497D+00 Coeff: -0.121D-04 0.317D-03 0.147D-03-0.871D-05-0.119D-02-0.349D-02 Coeff: -0.612D-02-0.101D-01-0.340D-02 0.218D-01 0.141D+00 0.364D+00 Coeff: 0.497D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=1.03D-07 DE= 6.82D-11 OVMax= 6.75D-07 SCF Done: E(RB+HF-LYP) = -2210.07823514 A.U. after 13 cycles Convg = 0.5756D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521097531177D+03 PE=-1.274528460018D+04 EE= 5.333195151434D+03 Leave Link 502 at Wed Jul 30 00:35:24 2008, MaxMem= 1009254400 cpu: 2069.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6805 LenP2D= 26406. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 00:36:02 2008, MaxMem= 1009254400 cpu: 52.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 00:36:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 00:38:49 2008, MaxMem= 1009254400 cpu: 580.9 (Enter /share/apps//g03/l716.exe) Dipole =-1.18715328D-02-1.24596708D-02-3.50549782D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000328121 -0.000645236 0.000873223 2 29 0.000092062 0.000029339 0.000164975 3 29 -0.000642888 0.000075067 -0.000307974 4 29 0.000656228 -0.000447540 -0.000045806 5 29 -0.000322671 0.000522616 -0.000060092 6 29 0.000598149 -0.000819280 -0.000189027 7 29 0.000503132 0.000474895 -0.000107142 8 29 -0.000613691 0.000705080 -0.000053768 9 29 0.000012849 0.000237541 -0.000116060 10 29 0.000071620 -0.000298070 0.000007439 11 7 -0.001147716 0.000152435 -0.001538351 12 6 -0.000853961 -0.000036214 0.001594723 13 6 0.002270563 0.000066279 0.000839197 14 6 0.000063373 0.000000579 -0.000506514 15 1 0.000269747 0.000001627 -0.000174582 16 6 -0.000182903 -0.000000262 -0.000766281 17 1 -0.000339154 -0.000011042 -0.000025350 18 6 -0.000018212 0.000001327 0.000739838 19 1 0.000028847 0.000004957 -0.000074715 20 1 -0.000069722 -0.000001659 -0.000028860 21 1 -0.000047531 -0.000012439 -0.000224875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270563 RMS 0.000563496 Leave Link 716 at Wed Jul 30 00:39:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001527540 RMS 0.000177846 Search for a local minimum. Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 Trust test= 1.38D+00 RLast= 7.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00310 0.00974 0.01495 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02142 0.02176 Eigenvalues --- 0.02207 0.02348 0.02641 0.03052 0.03801 Eigenvalues --- 0.04396 0.05665 0.06133 0.06589 0.07130 Eigenvalues --- 0.07370 0.07625 0.07793 0.07951 0.08168 Eigenvalues --- 0.08537 0.09205 0.09347 0.09540 0.10060 Eigenvalues --- 0.10617 0.10953 0.11460 0.11965 0.12260 Eigenvalues --- 0.12652 0.14389 0.15999 0.16001 0.16015 Eigenvalues --- 0.16135 0.17036 0.20601 0.22026 0.23171 Eigenvalues --- 0.24617 0.33178 0.33638 0.33968 0.34033 Eigenvalues --- 0.36570 0.41034 0.44251 0.45628 0.45992 Eigenvalues --- 0.54718 0.767261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48051766D-05. Quartic linear search produced a step of 0.61054. Iteration 1 RMS(Cart)= 0.00992107 RMS(Int)= 0.00004335 Iteration 2 RMS(Cart)= 0.00005653 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74631 -0.00015 0.00642 -0.00170 0.00472 4.75102 R2 5.17000 -0.00042 -0.00609 -0.00321 -0.00930 5.16070 R3 5.58241 0.00016 0.00561 0.00077 0.00639 5.58880 R4 4.69867 -0.00015 0.00372 -0.00084 0.00289 4.70156 R5 3.86434 0.00017 0.00153 0.00139 0.00293 3.86727 R6 7.51499 -0.00010 0.00954 0.00002 0.00953 7.52453 R7 4.61144 0.00004 0.00343 -0.00222 0.00125 4.61270 R8 5.00781 -0.00002 -0.00430 0.00618 0.00188 5.00969 R9 4.86495 0.00006 -0.00889 0.00786 -0.00104 4.86392 R10 4.71551 -0.00026 0.00509 -0.00376 0.00134 4.71684 R11 4.86177 -0.00005 0.00602 -0.00176 0.00424 4.86601 R12 4.79389 -0.00014 0.00733 -0.00245 0.00490 4.79879 R13 4.75381 -0.00016 0.00497 -0.00326 0.00172 4.75554 R14 4.74688 -0.00028 0.00592 -0.00551 0.00040 4.74728 R15 4.71870 -0.00012 0.00166 -0.00065 0.00101 4.71972 R16 4.76403 0.00001 0.00144 0.00064 0.00209 4.76612 R17 4.73927 -0.00020 0.00585 -0.00397 0.00188 4.74115 R18 4.91513 0.00012 0.00147 0.00084 0.00230 4.91743 R19 4.81888 -0.00014 0.00455 0.00203 0.00657 4.82545 R20 4.58936 0.00000 -0.00357 0.00095 -0.00261 4.58675 R21 4.56219 0.00033 0.00784 0.00693 0.01476 4.57695 R22 4.63064 0.00013 0.00671 0.00188 0.00859 4.63923 R23 4.59992 0.00015 -0.00485 0.00244 -0.00241 4.59751 R24 4.86226 0.00007 0.00512 0.00181 0.00692 4.86918 R25 4.84768 -0.00002 0.00149 0.00086 0.00236 4.85004 R26 2.57496 -0.00098 -0.00118 -0.00084 -0.00202 2.57294 R27 2.57928 -0.00153 -0.00192 -0.00176 -0.00369 2.57559 R28 2.65149 0.00035 0.00052 0.00032 0.00084 2.65233 R29 2.05123 0.00021 0.00042 0.00020 0.00062 2.05186 R30 2.65019 0.00056 0.00081 0.00074 0.00154 2.65173 R31 2.05048 0.00020 0.00040 0.00021 0.00062 2.05110 R32 2.66013 -0.00017 -0.00012 0.00008 -0.00004 2.66008 R33 2.05096 0.00007 0.00011 0.00004 0.00015 2.05111 R34 2.66159 -0.00038 -0.00041 -0.00036 -0.00077 2.66082 R35 2.05097 0.00007 0.00011 0.00005 0.00015 2.05112 R36 2.05250 0.00023 0.00045 0.00025 0.00070 2.05320 A1 1.44012 0.00017 0.00063 0.00168 0.00230 1.44242 A2 2.62671 0.00004 0.00210 -0.00093 0.00108 2.62779 A3 1.33986 0.00002 -0.00128 0.00132 0.00004 1.33990 A4 2.02552 0.00005 0.00342 0.00516 0.00858 2.03410 A5 1.99780 -0.00012 0.00059 0.00473 0.00531 2.00310 A6 2.64763 -0.00015 -0.00271 -0.00057 -0.00330 2.64432 A7 1.39907 -0.00009 0.00203 -0.00340 -0.00138 1.39769 A8 1.01445 -0.00004 -0.00118 0.00063 -0.00057 1.01388 A9 1.73273 0.00010 -0.00317 0.00206 -0.00110 1.73164 A10 1.68243 0.00006 -0.00440 0.00222 -0.00217 1.68026 A11 1.53677 0.00005 -0.00330 0.00295 -0.00035 1.53642 A12 1.06250 0.00001 -0.00405 0.00320 -0.00087 1.06163 A13 1.60298 0.00013 -0.00165 0.00310 0.00143 1.60440 A14 2.19670 0.00005 -0.00223 0.00392 0.00168 2.19838 A15 2.16298 0.00007 -0.00337 0.00350 0.00012 2.16310 A16 1.61610 0.00011 -0.00039 0.00288 0.00248 1.61858 A17 1.06044 0.00002 -0.00425 0.00349 -0.00077 1.05967 A18 1.55418 0.00000 -0.00167 0.00232 0.00064 1.55481 A19 2.61898 0.00013 0.00228 -0.00010 0.00216 2.62114 A20 2.01468 0.00006 -0.00014 -0.00046 -0.00058 2.01410 A21 2.06229 0.00001 0.00345 -0.00299 0.00046 2.06275 A22 1.86231 -0.00006 -0.00043 -0.00154 -0.00197 1.86034 A23 1.89959 0.00007 -0.00047 -0.00009 -0.00057 1.89902 A24 2.12293 -0.00012 -0.00082 -0.00192 -0.00273 2.12021 A25 2.11837 -0.00014 -0.00133 -0.00037 -0.00171 2.11665 A26 1.88567 -0.00015 0.00159 -0.00182 -0.00023 1.88543 A27 1.54197 -0.00012 -0.00264 0.00016 -0.00247 1.53950 A28 1.47057 -0.00015 -0.00287 -0.00083 -0.00368 1.46689 A29 2.25337 0.00007 0.00167 -0.00025 0.00141 2.25477 A30 2.00642 0.00004 0.00191 -0.00022 0.00170 2.00812 A31 2.01034 0.00007 0.00250 -0.00170 0.00078 2.01113 A32 1.62938 0.00005 -0.00127 0.00096 -0.00032 1.62905 A33 1.67168 0.00019 0.00256 0.00126 0.00381 1.67549 A34 2.07965 -0.00018 -0.00258 -0.00202 -0.00460 2.07505 A35 1.90844 -0.00013 -0.00068 -0.00090 -0.00159 1.90685 A36 1.89902 -0.00013 0.00070 -0.00224 -0.00155 1.89747 A37 1.45514 -0.00014 -0.00236 -0.00012 -0.00248 1.45267 A38 1.54635 -0.00011 -0.00253 0.00058 -0.00195 1.54440 A39 2.16744 -0.00009 -0.00037 -0.00208 -0.00246 2.16498 A40 2.21094 -0.00003 0.00097 -0.00030 0.00063 2.21157 A41 1.99155 0.00000 0.00342 -0.00148 0.00193 1.99348 A42 1.68572 0.00010 0.00265 -0.00032 0.00232 1.68803 A43 1.64795 0.00002 -0.00136 0.00037 -0.00102 1.64693 A44 2.03491 0.00003 0.00004 -0.00074 -0.00070 2.03422 A45 2.59583 0.00002 0.00225 -0.00104 0.00120 2.59703 A46 2.05155 -0.00005 0.00348 -0.00367 -0.00019 2.05135 A47 1.92224 0.00003 0.00096 -0.00097 -0.00001 1.92222 A48 1.83554 -0.00001 -0.00228 -0.00041 -0.00268 1.83286 A49 2.10570 -0.00072 -0.00465 -0.00350 -0.00815 2.09754 A50 2.10641 0.00045 0.00416 0.00284 0.00699 2.11340 A51 2.07107 0.00027 0.00049 0.00067 0.00116 2.07223 A52 2.13474 0.00010 0.00013 -0.00011 0.00002 2.13476 A53 2.02784 0.00020 0.00129 0.00086 0.00215 2.02998 A54 2.12061 -0.00030 -0.00142 -0.00075 -0.00217 2.11844 A55 2.13320 0.00012 0.00014 0.00000 0.00014 2.13335 A56 2.02701 0.00022 0.00112 0.00107 0.00219 2.02920 A57 2.12297 -0.00034 -0.00126 -0.00107 -0.00233 2.12064 A58 2.07632 -0.00026 -0.00062 -0.00042 -0.00104 2.07528 A59 2.08943 0.00017 0.00036 0.00033 0.00069 2.09012 A60 2.11744 0.00010 0.00026 0.00009 0.00035 2.11778 A61 2.07709 -0.00021 -0.00052 -0.00041 -0.00093 2.07615 A62 2.08949 0.00012 0.00024 0.00019 0.00043 2.08992 A63 2.11660 0.00009 0.00028 0.00022 0.00051 2.11711 A64 2.07395 -0.00002 0.00037 0.00028 0.00065 2.07461 A65 2.10515 -0.00001 -0.00017 -0.00022 -0.00039 2.10476 A66 2.10408 0.00002 -0.00020 -0.00007 -0.00027 2.10381 D1 -0.89212 0.00014 -0.00026 0.00164 0.00137 -0.89076 D2 0.31035 -0.00005 -0.00073 -0.00029 -0.00101 0.30934 D3 -3.12652 0.00000 -0.00550 -0.01201 -0.01759 3.13908 D4 -1.92405 -0.00019 -0.00596 -0.01394 -0.01997 -1.94402 D5 0.66571 -0.00006 0.00290 -0.00392 -0.00099 0.66472 D6 -0.55909 -0.00006 0.00036 -0.00175 -0.00137 -0.56047 D7 -2.00644 0.00009 0.00542 -0.00634 -0.00094 -2.00738 D8 3.05194 0.00009 0.00288 -0.00417 -0.00132 3.05062 D9 -0.66700 0.00009 -0.00334 0.00319 -0.00014 -0.66714 D10 0.45973 -0.00006 -0.00326 0.00111 -0.00214 0.45759 D11 2.03431 0.00020 0.00021 0.00643 0.00668 2.04098 D12 -3.12215 0.00005 0.00029 0.00435 0.00467 -3.11748 D13 1.01426 -0.00001 0.00322 -0.00147 0.00173 1.01599 D14 -0.28454 0.00008 0.00274 0.00070 0.00344 -0.28110 D15 3.12606 0.00001 0.00612 0.01244 0.01846 -3.13866 D16 1.82726 0.00010 0.00564 0.01460 0.02017 1.84743 D17 -1.59356 0.00016 0.00466 0.01256 0.01725 -1.57631 D18 1.54215 0.00017 0.00439 0.01282 0.01724 1.55939 D19 -2.71487 -0.00005 0.00074 0.00181 0.00254 -2.71234 D20 0.42084 -0.00004 0.00048 0.00206 0.00252 0.42336 D21 2.57962 -0.00007 -0.00161 -0.00131 -0.00298 2.57664 D22 -0.56786 -0.00006 -0.00188 -0.00106 -0.00299 -0.57085 D23 1.61794 -0.00001 -0.00020 -0.01203 -0.01218 1.60576 D24 -1.52953 0.00000 -0.00046 -0.01178 -0.01219 -1.54173 D25 -0.49728 -0.00008 0.00015 -0.00133 -0.00118 -0.49847 D26 0.49578 0.00003 -0.00012 0.00112 0.00101 0.49679 D27 0.55809 -0.00002 -0.00253 0.00162 -0.00090 0.55719 D28 -0.71675 -0.00014 -0.00125 -0.00280 -0.00404 -0.72079 D29 -0.06862 0.00010 -0.00537 0.00000 -0.00538 -0.07401 D30 -1.22030 0.00003 -0.00160 0.00093 -0.00067 -1.22097 D31 1.32371 0.00007 0.00419 -0.00074 0.00345 1.32716 D32 0.12454 -0.00004 0.00794 -0.00021 0.00775 0.13229 D33 -0.77584 0.00003 0.00421 -0.00044 0.00377 -0.77207 D34 0.33113 0.00003 0.00331 -0.00107 0.00223 0.33336 D35 0.22937 0.00004 0.00366 -0.00023 0.00343 0.23280 D36 1.33634 0.00004 0.00275 -0.00086 0.00189 1.33823 D37 1.62173 -0.00007 -0.00023 -0.00012 -0.00034 1.62138 D38 0.33204 0.00013 0.00144 0.00202 0.00346 0.33550 D39 0.94701 -0.00011 0.00304 -0.00207 0.00098 0.94799 D40 -0.34267 0.00010 0.00470 0.00007 0.00478 -0.33789 D41 -1.71632 0.00000 -0.00219 0.00074 -0.00144 -1.71775 D42 -0.21153 0.00002 0.00201 -0.00111 0.00089 -0.21064 D43 -1.01770 0.00000 -0.00448 0.00216 -0.00230 -1.02000 D44 0.48709 0.00002 -0.00028 0.00031 0.00003 0.48711 D45 -0.22842 -0.00003 -0.00364 0.00038 -0.00326 -0.23168 D46 -1.36704 -0.00005 -0.00350 0.00093 -0.00257 -1.36961 D47 0.74758 -0.00003 -0.00543 0.00063 -0.00480 0.74279 D48 -0.39104 -0.00005 -0.00530 0.00119 -0.00411 -0.39515 D49 0.73151 -0.00005 -0.00484 0.00079 -0.00407 0.72745 D50 -0.42149 -0.00009 -0.00589 0.00135 -0.00453 -0.42602 D51 -0.23036 -0.00004 -0.00366 0.00024 -0.00342 -0.23378 D52 -1.38336 -0.00007 -0.00471 0.00080 -0.00389 -1.38725 D53 -1.68977 0.00001 -0.00130 0.00065 -0.00067 -1.69044 D54 -0.50435 0.00010 0.00416 -0.00063 0.00353 -0.50082 D55 -0.73565 0.00004 -0.00626 0.00438 -0.00190 -0.73755 D56 0.44977 0.00012 -0.00080 0.00310 0.00231 0.45207 D57 1.79099 0.00002 0.00345 0.00101 0.00444 1.79544 D58 0.76987 0.00017 0.00285 0.00265 0.00549 0.77536 D59 0.72699 -0.00007 0.00562 -0.00328 0.00232 0.72931 D60 -0.29413 0.00008 0.00502 -0.00165 0.00336 -0.29076 D61 0.22715 0.00003 0.00361 -0.00034 0.00327 0.23043 D62 1.33709 0.00001 0.00389 -0.00103 0.00284 1.33993 D63 -0.76991 0.00000 0.00377 -0.00154 0.00223 -0.76768 D64 0.34003 -0.00002 0.00405 -0.00224 0.00180 0.34183 D65 -0.90933 -0.00002 0.00573 0.00076 0.00649 -0.90283 D66 0.02682 -0.00012 0.00324 0.00005 0.00331 0.03013 D67 0.04183 0.00009 0.00457 -0.00086 0.00369 0.04553 D68 0.97798 -0.00001 0.00208 -0.00157 0.00051 0.97849 D69 2.10393 0.00006 0.00037 0.00018 0.00055 2.10447 D70 0.90697 -0.00006 -0.00049 -0.00081 -0.00129 0.90568 D71 0.15742 0.00002 -0.00287 0.00218 -0.00070 0.15672 D72 -1.03954 -0.00010 -0.00373 0.00118 -0.00254 -1.04208 D73 -0.07617 -0.00015 -0.00295 -0.00211 -0.00507 -0.08124 D74 0.98660 -0.00007 -0.00286 -0.00123 -0.00410 0.98250 D75 -1.07140 -0.00007 -0.00125 -0.00106 -0.00232 -1.07372 D76 -0.00863 0.00001 -0.00115 -0.00019 -0.00135 -0.00997 D77 -1.05300 0.00003 -0.00032 -0.00006 -0.00038 -1.05338 D78 0.03202 0.00003 0.00128 0.00001 0.00127 0.03330 D79 0.00870 -0.00002 0.00118 0.00019 0.00138 0.01008 D80 1.09372 -0.00001 0.00278 0.00026 0.00303 1.09675 D81 1.11016 0.00004 0.00128 0.00011 0.00138 1.11154 D82 0.03625 0.00007 0.00083 0.00050 0.00131 0.03757 D83 0.00857 -0.00001 0.00117 0.00020 0.00137 0.00995 D84 -1.06534 0.00001 0.00071 0.00059 0.00131 -1.06403 D85 -0.13708 -0.00007 -0.00353 0.00110 -0.00244 -0.13952 D86 0.95956 -0.00006 -0.00322 0.00007 -0.00314 0.95642 D87 -1.10528 0.00001 -0.00147 0.00084 -0.00064 -1.10592 D88 -0.00864 0.00002 -0.00116 -0.00019 -0.00135 -0.00998 D89 -2.07212 0.00005 -0.00014 0.00110 0.00093 -2.07119 D90 -0.03855 0.00008 0.00606 -0.00169 0.00437 -0.03419 D91 -1.07084 -0.00010 -0.00409 0.00048 -0.00362 -1.07445 D92 0.96273 -0.00007 0.00210 -0.00230 -0.00019 0.96255 D93 0.86119 -0.00005 -0.00980 -0.00084 -0.01068 0.85052 D94 -0.02828 -0.00006 -0.00598 0.00113 -0.00483 -0.03312 D95 -0.14340 0.00000 -0.00850 0.00027 -0.00825 -0.15165 D96 -1.03288 -0.00002 -0.00468 0.00224 -0.00241 -1.03529 D97 3.13603 0.00001 -0.00026 0.00023 -0.00003 3.13599 D98 -0.00547 0.00001 -0.00028 0.00027 -0.00001 -0.00548 D99 0.00020 0.00000 -0.00001 -0.00003 -0.00004 0.00016 D100 -3.14130 0.00000 -0.00003 0.00001 -0.00002 -3.14132 D101 -3.13595 0.00000 0.00031 -0.00020 0.00011 -3.13584 D102 0.00581 0.00000 0.00034 -0.00025 0.00009 0.00591 D103 -0.00012 0.00000 0.00003 0.00003 0.00006 -0.00006 D104 -3.14155 0.00000 0.00006 -0.00002 0.00005 -3.14150 D105 -0.00006 0.00000 -0.00004 0.00000 -0.00004 -0.00010 D106 -3.14156 0.00000 -0.00006 -0.00001 -0.00006 3.14156 D107 3.14143 0.00000 -0.00002 -0.00004 -0.00006 3.14137 D108 -0.00007 0.00000 -0.00004 -0.00005 -0.00009 -0.00015 D109 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D110 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D111 3.14133 0.00000 -0.00004 0.00005 0.00001 3.14134 D112 -0.00010 0.00000 -0.00004 0.00005 0.00000 -0.00009 D113 -0.00015 0.00000 0.00006 0.00003 0.00009 -0.00006 D114 3.14131 0.00000 0.00015 0.00009 0.00024 3.14155 D115 3.14135 0.00000 0.00008 0.00003 0.00012 3.14147 D116 -0.00038 0.00000 0.00017 0.00009 0.00027 -0.00011 D117 0.00021 0.00000 -0.00004 -0.00003 -0.00007 0.00014 D118 -3.14125 0.00000 -0.00013 -0.00009 -0.00022 -3.14146 D119 -3.14155 0.00000 -0.00003 -0.00003 -0.00006 3.14157 D120 0.00018 0.00000 -0.00012 -0.00009 -0.00021 -0.00003 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.050249 0.001800 NO RMS Displacement 0.009915 0.001200 NO Predicted change in Energy=-2.849784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 00:39:12 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.986862 -0.031534 0.019702 2 29 0 -1.395385 0.048915 5.994352 3 29 0 2.201799 -0.053413 4.290062 4 29 0 -2.045229 0.030555 3.641583 5 29 0 0.028089 -1.276445 4.192960 6 29 0 1.591751 -1.285779 2.112987 7 29 0 -0.805537 -1.091682 1.786431 8 29 0 -0.874941 1.361559 1.847156 9 29 0 1.528471 1.135137 2.149367 10 29 0 0.055891 1.260421 4.247674 11 7 0 0.429261 -0.014092 -1.949260 12 6 0 1.375123 0.009295 -2.928340 13 6 0 -0.885328 -0.032382 -2.308622 14 6 0 1.043297 0.015385 -4.292088 15 1 0 2.409382 0.023024 -2.598082 16 6 0 -1.294398 -0.027831 -3.650901 17 1 0 -1.605083 -0.050643 -1.496401 18 6 0 -0.314758 -0.003448 -4.661989 19 1 0 1.831402 0.034316 -5.038164 20 1 0 -2.352726 -0.042895 -3.891366 21 1 0 -0.602634 0.000736 -5.709656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.432574 0.000000 3 Cu 4.439879 3.981809 0.000000 4 Cu 4.723924 2.440934 4.297072 0.000000 5 Cu 4.459275 2.651013 2.496046 2.512154 0.000000 6 Cu 2.514133 5.076355 2.574983 4.158962 2.602194 7 Cu 2.730923 4.399486 4.048486 2.497567 2.553518 8 Cu 2.957467 4.380996 4.175675 2.522124 3.643806 9 Cu 2.487958 4.951032 2.539409 4.027175 3.499020 10 Cu 4.517920 2.573875 2.516521 2.508909 2.537608 11 N 2.046469 8.150722 6.486337 6.114133 6.283418 12 C 2.973780 9.343003 7.265855 7.406966 7.360743 13 C 2.987673 8.319023 7.285151 6.062530 6.682259 14 C 4.312414 10.571619 8.660263 8.513657 8.642656 15 H 2.979821 9.397172 6.891695 7.666618 7.312826 16 C 4.321746 9.646087 8.676574 7.331267 8.051966 17 H 3.002851 7.494348 6.926436 5.157441 6.044722 18 C 4.859345 10.711120 9.299181 8.482040 8.952552 19 H 5.128313 11.494728 9.335989 9.506119 9.496509 20 H 5.142901 9.932388 9.363737 7.539580 8.517408 21 H 5.945846 11.730924 10.385670 9.461905 10.004539 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.427201 0.000000 8 Cu 3.628173 2.454974 0.000000 9 Cu 2.422016 3.246235 2.432897 0.000000 10 Cu 3.660449 3.511719 2.576657 2.566530 0.000000 11 N 4.412530 4.079376 4.243364 4.396332 6.337648 12 C 5.209523 5.310037 5.449475 5.203283 7.402761 13 C 5.220877 4.230596 4.383340 5.202230 6.748500 14 C 6.558873 6.449199 6.571312 6.556034 8.686346 15 H 4.957384 5.549975 5.686704 4.954904 7.344007 16 C 6.567701 5.561955 5.686386 6.554708 8.116056 17 H 4.977248 3.535537 3.702269 4.951450 6.121448 18 C 7.153982 6.557990 6.674281 7.147618 9.006489 19 H 7.275923 7.402460 7.516216 7.277650 9.533235 20 H 7.290810 5.977551 6.089907 7.276119 8.587435 21 H 8.225825 7.577986 7.683190 8.221479 10.058274 11 12 13 14 15 11 N 0.000000 12 C 1.361543 0.000000 13 C 1.362946 2.344233 0.000000 14 C 2.422138 1.403550 2.766950 0.000000 15 H 2.084041 1.085795 3.307866 2.176213 0.000000 16 C 2.422142 2.765830 1.403236 2.424419 3.850845 17 H 2.084460 3.306913 1.085396 3.851512 4.163539 18 C 2.812931 2.421033 2.421719 1.407656 3.417800 19 H 3.392591 2.158744 3.851685 1.085402 2.507626 20 H 3.392942 3.850584 2.158343 3.420080 4.935038 21 H 3.899437 3.412816 3.412923 2.172281 4.330662 16 17 18 19 20 16 C 0.000000 17 H 2.176905 0.000000 18 C 1.408044 3.418789 0.000000 19 H 3.420379 4.935660 2.179206 0.000000 20 H 1.085407 2.508961 2.179158 4.339129 0.000000 21 H 2.172056 4.331174 1.086506 2.525186 2.524065 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2862556 0.0968237 0.0866171 Leave Link 202 at Wed Jul 30 00:39:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.4724979326 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 00:39:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6801 LenP2D= 26387. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 00:39:55 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 00:40:06 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2352.47895015294 Leave Link 401 at Wed Jul 30 00:40:38 2008, MaxMem= 1009254400 cpu: 72.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07804932287 DIIS: error= 8.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07804932287 IErMin= 1 ErrMin= 8.99D-04 ErrMax= 8.99D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=2.76D-03 OVMax= 2.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2210.07826906319 Delta-E= -0.000219740324 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07826906319 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.359D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.359D-02 0.996D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=1.51D-03 DE=-2.20D-04 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 1.00D+00 1.03D+00 E= -2210.07825429631 Delta-E= 0.000014766883 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07826906319 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 5.01D-06 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: -0.352D-01 0.729D+00 0.307D+00 Coeff-En: 0.000D+00 0.759D+00 0.241D+00 Coeff: -0.147D-01 0.747D+00 0.268D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=8.63D-04 DE= 1.48D-05 OVMax= 9.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.05D+00 3.91D-01 E= -2210.07827424829 Delta-E= -0.000019951979 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07827424829 IErMin= 4 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 5.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.424D+00 0.160D+00 0.439D+00 Coeff: -0.235D-01 0.424D+00 0.160D+00 0.439D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.62D-04 DE=-2.00D-05 OVMax= 4.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 1.06D+00 3.74D-01 7.15D-01 E= -2210.07827472353 Delta-E= -0.000000475245 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07827472353 IErMin= 5 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-02 0.133D+00 0.436D-01 0.317D+00 0.515D+00 Coeff: -0.838D-02 0.133D+00 0.436D-01 0.317D+00 0.515D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=7.71D-05 DE=-4.75D-07 OVMax= 1.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.06D+00 3.75D-01 7.55D-01 6.85D-01 E= -2210.07827480952 Delta-E= -0.000000085993 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07827480952 IErMin= 6 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-03-0.607D-02-0.808D-02 0.143D+00 0.414D+00 0.458D+00 Coeff: -0.484D-03-0.607D-02-0.808D-02 0.143D+00 0.414D+00 0.458D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.24D-05 DE=-8.60D-08 OVMax= 9.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.26D-07 CP: 1.00D+00 1.06D+00 3.75D-01 7.74D-01 7.97D-01 CP: 7.52D-01 E= -2210.07827484339 Delta-E= -0.000000033864 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07827484339 IErMin= 7 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.153D-01-0.905D-02 0.614D-01 0.227D+00 0.299D+00 Coeff-Com: 0.436D+00 Coeff: 0.388D-03-0.153D-01-0.905D-02 0.614D-01 0.227D+00 0.299D+00 Coeff: 0.436D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.64D-07 MaxDP=1.24D-05 DE=-3.39D-08 OVMax= 4.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.26D-07 CP: 1.00D+00 1.06D+00 3.78D-01 7.98D-01 8.01D-01 CP: 7.25D-01 7.79D-01 E= -2210.07827484669 Delta-E= -0.000000003300 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07827484669 IErMin= 8 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 7.37D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.102D-01-0.472D-02 0.132D-01 0.728D-01 0.103D+00 Coeff-Com: 0.320D+00 0.505D+00 Coeff: 0.406D-03-0.102D-01-0.472D-02 0.132D-01 0.728D-01 0.103D+00 Coeff: 0.320D+00 0.505D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=6.65D-06 DE=-3.30D-09 OVMax= 3.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.06D+00 3.78D-01 8.02D-01 8.23D-01 CP: 7.36D-01 8.65D-01 7.18D-01 E= -2210.07827484769 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07827484769 IErMin= 9 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 7.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.480D-02-0.181D-02-0.409D-02 0.580D-02 0.177D-01 Coeff-Com: 0.148D+00 0.394D+00 0.445D+00 Coeff: 0.257D-03-0.480D-02-0.181D-02-0.409D-02 0.580D-02 0.177D-01 Coeff: 0.148D+00 0.394D+00 0.445D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.65D-06 DE=-1.00D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.06D+00 3.78D-01 8.04D-01 8.27D-01 CP: 7.49D-01 8.85D-01 8.85D-01 8.04D-01 E= -2210.07827484813 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07827484813 IErMin=10 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 6.37D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-04-0.612D-03 0.880D-04-0.805D-02-0.217D-01-0.225D-01 Coeff-Com: 0.197D-01 0.181D+00 0.359D+00 0.493D+00 Coeff: 0.804D-04-0.612D-03 0.880D-04-0.805D-02-0.217D-01-0.225D-01 Coeff: 0.197D-01 0.181D+00 0.359D+00 0.493D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=1.82D-06 DE=-4.37D-10 OVMax= 1.21D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.06D+00 3.78D-01 8.05D-01 8.29D-01 CP: 7.63D-01 9.06D-01 9.50D-01 9.25D-01 8.18D-01 E= -2210.07827484812 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.07827484813 IErMin=11 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 6.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-05 0.698D-03 0.460D-03-0.428D-02-0.157D-01-0.198D-01 Coeff-Com: -0.196D-01 0.295D-01 0.154D+00 0.343D+00 0.532D+00 Coeff: -0.485D-05 0.698D-03 0.460D-03-0.428D-02-0.157D-01-0.198D-01 Coeff: -0.196D-01 0.295D-01 0.154D+00 0.343D+00 0.532D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=7.86D-07 DE= 5.46D-12 OVMax= 5.99D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.06D+00 3.78D-01 8.05D-01 8.30D-01 CP: 7.66D-01 9.30D-01 9.71D-01 9.49D-01 9.09D-01 CP: 8.16D-01 E= -2210.07827484815 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07827484815 IErMin=12 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.485D-03 0.240D-03-0.118D-02-0.565D-02-0.823D-02 Coeff-Com: -0.130D-01-0.130D-01 0.296D-01 0.107D+00 0.340D+00 0.563D+00 Coeff: -0.144D-04 0.485D-03 0.240D-03-0.118D-02-0.565D-02-0.823D-02 Coeff: -0.130D-01-0.130D-01 0.296D-01 0.107D+00 0.340D+00 0.563D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=4.51D-07 DE=-2.82D-11 OVMax= 2.28D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.52D-09 CP: 1.00D+00 1.06D+00 3.78D-01 8.05D-01 8.31D-01 CP: 7.66D-01 9.34D-01 9.81D-01 9.90D-01 8.88D-01 CP: 8.65D-01 8.36D-01 E= -2210.07827484810 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07827484815 IErMin=13 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 4.31D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-05 0.195D-03 0.696D-04 0.880D-04-0.774D-03-0.152D-02 Coeff-Com: -0.538D-02-0.132D-01-0.121D-01 0.654D-02 0.119D+00 0.396D+00 Coeff-Com: 0.512D+00 Coeff: -0.911D-05 0.195D-03 0.696D-04 0.880D-04-0.774D-03-0.152D-02 Coeff: -0.538D-02-0.132D-01-0.121D-01 0.654D-02 0.119D+00 0.396D+00 Coeff: 0.512D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=1.70D-07 DE= 4.46D-11 OVMax= 8.22D-07 SCF Done: E(RB+HF-LYP) = -2210.07827485 A.U. after 13 cycles Convg = 0.7052D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521109578545D+03 PE=-1.274043858195D+04 EE= 5.330778230630D+03 Leave Link 502 at Wed Jul 30 00:49:09 2008, MaxMem= 1009254400 cpu: 1989.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6801 LenP2D= 26387. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 00:49:30 2008, MaxMem= 1009254400 cpu: 40.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 00:49:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 00:52:18 2008, MaxMem= 1009254400 cpu: 578.6 (Enter /share/apps//g03/l716.exe) Dipole =-1.05579404D-02-1.17209655D-02-3.51326525D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000419425 -0.000637364 0.000946548 2 29 0.000131625 0.000042435 0.000140771 3 29 -0.000764414 0.000077537 -0.000477776 4 29 0.000759268 -0.000439708 -0.000102928 5 29 -0.000335663 0.000555033 -0.000212421 6 29 0.000613642 -0.000199635 -0.000158492 7 29 0.000452345 0.000810829 0.000032988 8 29 -0.000679927 0.000390262 0.000064037 9 29 0.000046292 -0.000419185 -0.000025863 10 29 0.000036140 -0.000331531 -0.000144761 11 7 -0.000153174 0.000143959 -0.000284924 12 6 0.000056965 -0.000006804 0.000178065 13 6 0.000347169 0.000038410 0.000228688 14 6 0.000050223 0.000001314 -0.000028509 15 1 -0.000005236 -0.000003576 -0.000013229 16 6 -0.000024440 -0.000000395 -0.000138020 17 1 -0.000039762 -0.000009435 -0.000054065 18 6 -0.000083762 -0.000004437 0.000045456 19 1 -0.000010408 -0.000001067 0.000001316 20 1 0.000007374 -0.000003250 0.000005966 21 1 0.000015169 -0.000003393 -0.000002846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946548 RMS 0.000313405 Leave Link 716 at Wed Jul 30 00:52:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000440322 RMS 0.000094381 Search for a local minimum. Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 Trust test= 1.39D+00 RLast= 6.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00304 0.00886 0.01476 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02141 0.02176 Eigenvalues --- 0.02208 0.02347 0.02635 0.03053 0.03767 Eigenvalues --- 0.04104 0.05668 0.06126 0.06592 0.07152 Eigenvalues --- 0.07275 0.07580 0.07656 0.07858 0.08006 Eigenvalues --- 0.08220 0.09186 0.09271 0.09469 0.10036 Eigenvalues --- 0.10622 0.10869 0.11226 0.12078 0.12255 Eigenvalues --- 0.12566 0.13817 0.15998 0.16001 0.16002 Eigenvalues --- 0.16140 0.17649 0.21279 0.22032 0.23170 Eigenvalues --- 0.24559 0.33178 0.33638 0.33968 0.34038 Eigenvalues --- 0.36558 0.41032 0.44236 0.45643 0.45968 Eigenvalues --- 0.54638 0.799301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36979410D-05. Quartic linear search produced a step of 0.67550. Iteration 1 RMS(Cart)= 0.00990477 RMS(Int)= 0.00005193 Iteration 2 RMS(Cart)= 0.00005825 RMS(Int)= 0.00002373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75102 -0.00029 0.00319 -0.00425 -0.00105 4.74997 R2 5.16070 -0.00044 -0.00628 -0.00404 -0.01032 5.15038 R3 5.58880 0.00014 0.00432 0.00403 0.00834 5.59715 R4 4.70156 -0.00027 0.00195 -0.00361 -0.00165 4.69991 R5 3.86727 0.00002 0.00198 -0.00108 0.00090 3.86816 R6 7.52453 -0.00009 0.00644 0.01065 0.01708 7.54160 R7 4.61270 0.00002 0.00085 -0.00145 -0.00057 4.61212 R8 5.00969 -0.00004 0.00127 0.00333 0.00459 5.01428 R9 4.86392 0.00003 -0.00070 0.00269 0.00200 4.86592 R10 4.71684 -0.00031 0.00090 -0.00191 -0.00098 4.71586 R11 4.86601 -0.00018 0.00286 -0.00379 -0.00095 4.86506 R12 4.79879 -0.00028 0.00331 -0.00456 -0.00125 4.79754 R13 4.75554 -0.00021 0.00116 -0.00178 -0.00061 4.75492 R14 4.74728 -0.00031 0.00027 -0.00428 -0.00402 4.74326 R15 4.71972 -0.00021 0.00068 -0.00368 -0.00299 4.71673 R16 4.76612 -0.00009 0.00141 -0.00230 -0.00087 4.76525 R17 4.74115 -0.00024 0.00127 -0.00274 -0.00150 4.73966 R18 4.91743 0.00010 0.00156 0.00021 0.00176 4.91919 R19 4.82545 -0.00020 0.00444 -0.00001 0.00440 4.82985 R20 4.58675 0.00002 -0.00176 -0.00010 -0.00186 4.58488 R21 4.57695 -0.00003 0.00997 -0.00053 0.00942 4.58637 R22 4.63923 -0.00010 0.00580 -0.00164 0.00416 4.64339 R23 4.59751 0.00019 -0.00163 0.00128 -0.00032 4.59719 R24 4.86918 0.00001 0.00467 0.00080 0.00546 4.87464 R25 4.85004 -0.00006 0.00159 -0.00035 0.00126 4.85130 R26 2.57294 -0.00006 -0.00136 -0.00014 -0.00151 2.57144 R27 2.57559 -0.00026 -0.00249 -0.00051 -0.00300 2.57260 R28 2.65233 0.00002 0.00057 0.00005 0.00062 2.65295 R29 2.05186 -0.00001 0.00042 0.00004 0.00046 2.05232 R30 2.65173 0.00011 0.00104 0.00025 0.00130 2.65303 R31 2.05110 -0.00001 0.00042 0.00002 0.00044 2.05154 R32 2.66008 0.00003 -0.00003 0.00005 0.00002 2.66011 R33 2.05111 -0.00001 0.00010 0.00001 0.00011 2.05122 R34 2.66082 -0.00005 -0.00052 -0.00014 -0.00066 2.66016 R35 2.05112 -0.00001 0.00010 0.00001 0.00011 2.05124 R36 2.05320 0.00000 0.00047 0.00006 0.00053 2.05373 A1 1.44242 0.00015 0.00155 0.00104 0.00258 1.44500 A2 2.62779 0.00006 0.00073 0.00009 0.00066 2.62844 A3 1.33990 -0.00001 0.00003 -0.00024 -0.00021 1.33969 A4 2.03410 0.00005 0.00580 0.00355 0.00937 2.04347 A5 2.00310 -0.00011 0.00359 0.00251 0.00610 2.00921 A6 2.64432 -0.00011 -0.00223 -0.00072 -0.00303 2.64129 A7 1.39769 -0.00009 -0.00093 -0.00257 -0.00350 1.39419 A8 1.01388 -0.00007 -0.00039 -0.00246 -0.00286 1.01102 A9 1.73164 0.00011 -0.00074 -0.00018 -0.00092 1.73072 A10 1.68026 0.00006 -0.00146 -0.00061 -0.00206 1.67820 A11 1.53642 0.00002 -0.00024 -0.00002 -0.00027 1.53615 A12 1.06163 -0.00002 -0.00058 -0.00143 -0.00203 1.05960 A13 1.60440 0.00011 0.00096 0.00084 0.00179 1.60619 A14 2.19838 0.00005 0.00114 0.00266 0.00379 2.20216 A15 2.16310 0.00007 0.00008 0.00169 0.00175 2.16485 A16 1.61858 0.00008 0.00167 0.00102 0.00269 1.62127 A17 1.05967 -0.00001 -0.00052 -0.00101 -0.00154 1.05813 A18 1.55481 -0.00003 0.00043 -0.00004 0.00038 1.55520 A19 2.62114 0.00013 0.00146 0.00214 0.00358 2.62472 A20 2.01410 0.00005 -0.00039 -0.00067 -0.00105 2.01305 A21 2.06275 0.00004 0.00031 0.00112 0.00142 2.06417 A22 1.86034 -0.00005 -0.00133 -0.00102 -0.00235 1.85799 A23 1.89902 0.00007 -0.00038 0.00039 0.00001 1.89903 A24 2.12021 -0.00006 -0.00184 -0.00085 -0.00268 2.11753 A25 2.11665 -0.00013 -0.00116 -0.00050 -0.00166 2.11500 A26 1.88543 -0.00015 -0.00016 -0.00045 -0.00061 1.88483 A27 1.53950 -0.00011 -0.00167 -0.00129 -0.00294 1.53656 A28 1.46689 -0.00014 -0.00248 -0.00155 -0.00401 1.46288 A29 2.25477 0.00011 0.00095 0.00161 0.00256 2.25733 A30 2.00812 0.00003 0.00115 -0.00046 0.00069 2.00881 A31 2.01113 0.00008 0.00053 0.00042 0.00094 2.01206 A32 1.62905 0.00006 -0.00022 -0.00007 -0.00029 1.62876 A33 1.67549 0.00018 0.00258 0.00185 0.00442 1.67991 A34 2.07505 -0.00015 -0.00311 -0.00200 -0.00509 2.06995 A35 1.90685 -0.00015 -0.00108 -0.00216 -0.00324 1.90361 A36 1.89747 -0.00012 -0.00105 -0.00118 -0.00223 1.89524 A37 1.45267 -0.00016 -0.00167 -0.00157 -0.00324 1.44943 A38 1.54440 -0.00010 -0.00131 -0.00120 -0.00252 1.54188 A39 2.16498 -0.00004 -0.00166 -0.00080 -0.00246 2.16252 A40 2.21157 -0.00001 0.00043 0.00049 0.00089 2.21246 A41 1.99348 0.00001 0.00130 0.00081 0.00210 1.99558 A42 1.68803 0.00012 0.00156 0.00126 0.00281 1.69084 A43 1.64693 0.00005 -0.00069 -0.00018 -0.00089 1.64605 A44 2.03422 0.00002 -0.00047 -0.00100 -0.00147 2.03274 A45 2.59703 0.00001 0.00081 0.00141 0.00221 2.59924 A46 2.05135 -0.00002 -0.00013 0.00051 0.00039 2.05174 A47 1.92222 0.00004 -0.00001 0.00002 0.00001 1.92223 A48 1.83286 -0.00001 -0.00181 -0.00056 -0.00236 1.83050 A49 2.09754 -0.00023 -0.00551 -0.00135 -0.00686 2.09068 A50 2.11340 0.00014 0.00472 0.00111 0.00583 2.11923 A51 2.07223 0.00009 0.00078 0.00024 0.00103 2.07325 A52 2.13476 -0.00002 0.00001 -0.00009 -0.00007 2.13468 A53 2.02998 0.00002 0.00145 0.00014 0.00159 2.03157 A54 2.11844 0.00000 -0.00146 -0.00005 -0.00151 2.11693 A55 2.13335 -0.00001 0.00010 -0.00006 0.00004 2.13338 A56 2.02920 0.00007 0.00148 0.00048 0.00196 2.03116 A57 2.12064 -0.00006 -0.00158 -0.00042 -0.00200 2.11864 A58 2.07528 -0.00003 -0.00070 -0.00009 -0.00079 2.07449 A59 2.09012 0.00002 0.00047 0.00010 0.00057 2.09069 A60 2.11778 0.00001 0.00024 -0.00001 0.00022 2.11801 A61 2.07615 -0.00001 -0.00063 -0.00008 -0.00071 2.07544 A62 2.08992 0.00000 0.00029 0.00003 0.00032 2.09024 A63 2.11711 0.00001 0.00034 0.00005 0.00039 2.11750 A64 2.07461 -0.00001 0.00044 0.00007 0.00052 2.07512 A65 2.10476 -0.00001 -0.00026 -0.00012 -0.00039 2.10438 A66 2.10381 0.00002 -0.00018 0.00005 -0.00013 2.10368 D1 -0.89076 0.00012 0.00092 -0.00060 0.00031 -0.89044 D2 0.30934 -0.00004 -0.00068 -0.00122 -0.00189 0.30745 D3 3.13908 0.00000 -0.01188 -0.00898 -0.02098 3.11810 D4 -1.94402 -0.00016 -0.01349 -0.00961 -0.02318 -1.96720 D5 0.66472 -0.00004 -0.00067 -0.00183 -0.00249 0.66223 D6 -0.56047 -0.00005 -0.00093 -0.00105 -0.00196 -0.56243 D7 -2.00738 0.00008 -0.00063 -0.00245 -0.00313 -2.01051 D8 3.05062 0.00007 -0.00089 -0.00167 -0.00260 3.04802 D9 -0.66714 0.00007 -0.00009 0.00109 0.00099 -0.66615 D10 0.45759 -0.00006 -0.00145 -0.00068 -0.00212 0.45547 D11 2.04098 0.00019 0.00451 0.00378 0.00833 2.04932 D12 -3.11748 0.00005 0.00316 0.00201 0.00522 -3.11225 D13 1.01599 0.00003 0.00117 0.00237 0.00351 1.01951 D14 -0.28110 0.00006 0.00232 0.00240 0.00472 -0.27638 D15 -3.13866 0.00001 0.01247 0.00931 0.02166 -3.11700 D16 1.84743 0.00005 0.01363 0.00934 0.02287 1.87030 D17 -1.57631 0.00016 0.01165 0.00795 0.01964 -1.55666 D18 1.55939 0.00017 0.01164 0.00818 0.01986 1.57925 D19 -2.71234 -0.00007 0.00171 0.00014 0.00184 -2.71050 D20 0.42336 -0.00007 0.00170 0.00037 0.00206 0.42541 D21 2.57664 -0.00005 -0.00201 -0.00088 -0.00297 2.57367 D22 -0.57085 -0.00004 -0.00202 -0.00064 -0.00275 -0.57360 D23 1.60576 0.00000 -0.00823 -0.00614 -0.01430 1.59146 D24 -1.54173 0.00001 -0.00824 -0.00591 -0.01408 -1.55581 D25 -0.49847 -0.00006 -0.00080 -0.00038 -0.00117 -0.49964 D26 0.49679 0.00000 0.00068 0.00036 0.00104 0.49783 D27 0.55719 -0.00004 -0.00061 -0.00013 -0.00073 0.55646 D28 -0.72079 -0.00012 -0.00273 -0.00276 -0.00549 -0.72628 D29 -0.07401 0.00010 -0.00364 -0.00337 -0.00703 -0.08104 D30 -1.22097 0.00002 -0.00045 -0.00156 -0.00201 -1.22298 D31 1.32716 0.00008 0.00233 0.00290 0.00521 1.33237 D32 0.13229 -0.00005 0.00524 0.00415 0.00940 0.14170 D33 -0.77207 0.00000 0.00255 0.00167 0.00422 -0.76785 D34 0.33336 0.00000 0.00151 0.00084 0.00235 0.33571 D35 0.23280 0.00004 0.00231 0.00208 0.00439 0.23719 D36 1.33823 0.00003 0.00128 0.00125 0.00252 1.34075 D37 1.62138 -0.00007 -0.00023 0.00057 0.00034 1.62173 D38 0.33550 0.00010 0.00234 0.00142 0.00375 0.33925 D39 0.94799 -0.00010 0.00066 0.00171 0.00239 0.95038 D40 -0.33789 0.00008 0.00323 0.00256 0.00579 -0.33210 D41 -1.71775 0.00000 -0.00097 -0.00131 -0.00226 -1.72001 D42 -0.21064 0.00005 0.00060 0.00077 0.00136 -0.20928 D43 -1.02000 -0.00002 -0.00155 -0.00241 -0.00395 -1.02395 D44 0.48711 0.00004 0.00002 -0.00033 -0.00032 0.48679 D45 -0.23168 -0.00003 -0.00220 -0.00191 -0.00411 -0.23579 D46 -1.36961 -0.00004 -0.00174 -0.00162 -0.00336 -1.37297 D47 0.74279 -0.00001 -0.00324 -0.00215 -0.00539 0.73739 D48 -0.39515 -0.00002 -0.00278 -0.00186 -0.00465 -0.39979 D49 0.72745 -0.00005 -0.00275 -0.00225 -0.00501 0.72244 D50 -0.42602 -0.00006 -0.00306 -0.00175 -0.00481 -0.43083 D51 -0.23378 -0.00004 -0.00231 -0.00208 -0.00439 -0.23817 D52 -1.38725 -0.00005 -0.00263 -0.00158 -0.00419 -1.39144 D53 -1.69044 0.00004 -0.00045 0.00079 0.00033 -1.69010 D54 -0.50082 0.00010 0.00239 0.00078 0.00317 -0.49764 D55 -0.73755 0.00004 -0.00128 0.00098 -0.00031 -0.73785 D56 0.45207 0.00010 0.00156 0.00098 0.00253 0.45460 D57 1.79544 0.00000 0.00300 0.00196 0.00497 1.80040 D58 0.77536 0.00017 0.00371 0.00426 0.00796 0.78332 D59 0.72931 -0.00008 0.00157 -0.00030 0.00127 0.73059 D60 -0.29076 0.00009 0.00227 0.00200 0.00427 -0.28649 D61 0.23043 0.00003 0.00221 0.00196 0.00417 0.23460 D62 1.33993 -0.00002 0.00192 0.00078 0.00269 1.34262 D63 -0.76768 -0.00001 0.00151 0.00109 0.00260 -0.76507 D64 0.34183 -0.00005 0.00122 -0.00009 0.00112 0.34295 D65 -0.90283 -0.00007 0.00439 0.00358 0.00797 -0.89486 D66 0.03013 -0.00012 0.00224 0.00247 0.00473 0.03486 D67 0.04553 0.00006 0.00249 0.00186 0.00434 0.04986 D68 0.97849 0.00000 0.00034 0.00075 0.00110 0.97959 D69 2.10447 0.00011 0.00037 0.00291 0.00327 2.10774 D70 0.90568 -0.00004 -0.00087 0.00083 -0.00004 0.90564 D71 0.15672 0.00004 -0.00047 0.00014 -0.00034 0.15638 D72 -1.04208 -0.00011 -0.00172 -0.00193 -0.00365 -1.04573 D73 -0.08124 -0.00013 -0.00343 -0.00250 -0.00593 -0.08717 D74 0.98250 -0.00004 -0.00277 -0.00155 -0.00432 0.97818 D75 -1.07372 -0.00007 -0.00157 -0.00134 -0.00291 -1.07663 D76 -0.00997 0.00002 -0.00091 -0.00039 -0.00131 -0.01128 D77 -1.05338 0.00004 -0.00026 0.00031 0.00006 -1.05332 D78 0.03330 0.00003 0.00086 0.00042 0.00127 0.03456 D79 0.01008 -0.00002 0.00093 0.00039 0.00133 0.01141 D80 1.09675 -0.00002 0.00205 0.00050 0.00254 1.09929 D81 1.11154 0.00004 0.00093 0.00047 0.00140 1.11294 D82 0.03757 0.00007 0.00089 0.00072 0.00160 0.03917 D83 0.00995 -0.00002 0.00093 0.00039 0.00133 0.01127 D84 -1.06403 0.00001 0.00088 0.00064 0.00153 -1.06250 D85 -0.13952 -0.00009 -0.00165 -0.00138 -0.00302 -0.14253 D86 0.95642 -0.00004 -0.00212 -0.00118 -0.00330 0.95312 D87 -1.10592 -0.00003 -0.00043 -0.00059 -0.00102 -1.10693 D88 -0.00998 0.00002 -0.00091 -0.00039 -0.00130 -0.01128 D89 -2.07119 0.00000 0.00063 -0.00180 -0.00118 -2.07237 D90 -0.03419 0.00007 0.00295 0.00185 0.00478 -0.02940 D91 -1.07445 -0.00013 -0.00244 -0.00327 -0.00571 -1.08016 D92 0.96255 -0.00007 -0.00013 0.00038 0.00026 0.96281 D93 0.85052 0.00000 -0.00721 -0.00527 -0.01251 0.83801 D94 -0.03312 -0.00003 -0.00327 -0.00197 -0.00524 -0.03836 D95 -0.15165 0.00000 -0.00557 -0.00425 -0.00984 -0.16149 D96 -1.03529 -0.00003 -0.00163 -0.00096 -0.00257 -1.03786 D97 3.13599 0.00001 -0.00002 0.00021 0.00019 3.13618 D98 -0.00548 0.00001 -0.00001 0.00027 0.00027 -0.00522 D99 0.00016 0.00000 -0.00003 -0.00001 -0.00004 0.00012 D100 -3.14132 0.00000 -0.00001 0.00005 0.00004 -3.14128 D101 -3.13584 -0.00001 0.00007 -0.00027 -0.00019 -3.13604 D102 0.00591 -0.00001 0.00006 -0.00026 -0.00020 0.00571 D103 -0.00006 0.00000 0.00004 -0.00004 0.00000 -0.00007 D104 -3.14150 0.00000 0.00003 -0.00004 -0.00001 -3.14151 D105 -0.00010 0.00000 -0.00003 0.00006 0.00003 -0.00006 D106 3.14156 0.00000 -0.00004 0.00004 -0.00001 3.14156 D107 3.14137 0.00000 -0.00004 0.00000 -0.00004 3.14133 D108 -0.00015 0.00000 -0.00006 -0.00003 -0.00009 -0.00024 D109 -0.00009 0.00000 -0.00001 0.00005 0.00005 -0.00004 D110 -3.14152 0.00000 -0.00001 0.00006 0.00005 -3.14147 D111 3.14134 0.00000 0.00001 0.00005 0.00006 3.14140 D112 -0.00009 0.00000 0.00000 0.00005 0.00006 -0.00004 D113 -0.00006 0.00000 0.00006 -0.00005 0.00001 -0.00004 D114 3.14155 0.00000 0.00016 -0.00003 0.00014 -3.14150 D115 3.14147 0.00000 0.00008 -0.00002 0.00006 3.14152 D116 -0.00011 0.00000 0.00018 0.00000 0.00018 0.00007 D117 0.00014 0.00000 -0.00005 -0.00001 -0.00005 0.00009 D118 -3.14146 0.00000 -0.00015 -0.00003 -0.00018 3.14155 D119 3.14157 0.00000 -0.00004 -0.00001 -0.00005 3.14152 D120 -0.00003 0.00000 -0.00014 -0.00003 -0.00017 -0.00021 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.047295 0.001800 NO RMS Displacement 0.009905 0.001200 NO Predicted change in Energy=-1.924461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 00:52:41 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.967002 -0.034655 0.020203 2 29 0 -1.379514 0.049238 6.010431 3 29 0 2.213825 -0.049776 4.276953 4 29 0 -2.037634 0.026747 3.660314 5 29 0 0.040268 -1.273488 4.200632 6 29 0 1.588781 -1.288287 2.108229 7 29 0 -0.809289 -1.090976 1.797033 8 29 0 -0.886070 1.364210 1.859237 9 29 0 1.519378 1.137471 2.143076 10 29 0 0.064668 1.258614 4.254861 11 7 0 0.414244 -0.015768 -1.950604 12 6 0 1.368707 0.007089 -2.920196 13 6 0 -0.895796 -0.032161 -2.320500 14 6 0 1.049505 0.014481 -4.287285 15 1 0 2.400614 0.019285 -2.581817 16 6 0 -1.293893 -0.026198 -3.666785 17 1 0 -1.624057 -0.050093 -1.515577 18 6 0 -0.305390 -0.002417 -4.668733 19 1 0 1.844154 0.032941 -5.026485 20 1 0 -2.350185 -0.039734 -3.916393 21 1 0 -0.584008 0.002674 -5.719185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.433973 0.000000 3 Cu 4.435619 3.990845 0.000000 4 Cu 4.720383 2.440631 4.296627 0.000000 5 Cu 4.457525 2.653443 2.495525 2.510026 0.000000 6 Cu 2.513575 5.082020 2.574480 4.158024 2.603125 7 Cu 2.725463 4.402042 4.046396 2.495987 2.555846 8 Cu 2.961882 4.382357 4.177806 2.521663 3.646599 9 Cu 2.487084 4.954217 2.538749 4.023438 3.497718 10 Cu 4.518747 2.574933 2.516198 2.508118 2.532800 11 N 2.046943 8.160874 6.482446 6.123390 6.289628 12 C 2.968005 9.344014 7.246820 7.409902 7.356005 13 C 2.991473 8.345359 7.293589 6.089121 6.703900 14 C 4.308558 10.580373 8.643259 8.526130 8.644197 15 H 2.971306 9.387065 6.861660 7.659131 7.296856 16 C 4.324996 9.677888 8.683755 7.364939 8.076630 17 H 3.012049 7.530635 6.948578 5.192957 6.077970 18 C 4.858615 10.733171 9.293761 8.507323 8.966646 19 H 5.122794 11.498078 9.311146 9.514661 9.492125 20 H 5.147867 9.974565 9.378763 7.583442 8.551170 21 H 5.945384 11.756653 10.380433 9.491502 10.021031 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426214 0.000000 8 Cu 3.636293 2.457174 0.000000 9 Cu 2.427001 3.241669 2.432726 0.000000 10 Cu 3.663011 3.510740 2.579548 2.567196 0.000000 11 N 4.412819 4.086305 4.255589 4.394257 6.344607 12 C 5.197258 5.310523 5.456077 5.190105 7.399207 13 C 5.231120 4.252370 4.406830 5.208130 6.769340 14 C 6.549093 6.457249 6.583915 6.544572 8.688269 15 H 4.936127 5.541704 5.686306 4.934727 7.330262 16 C 6.576737 5.587655 5.712833 6.559200 8.139342 17 H 4.998742 3.566604 3.732860 4.967618 6.153248 18 C 7.153221 6.576093 6.694718 7.143519 9.019849 19 H 7.260510 7.407046 7.525926 7.261409 9.529544 20 H 7.305506 6.010217 6.121486 7.285361 8.618968 21 H 8.225327 7.598707 7.705679 8.217490 10.073716 11 12 13 14 15 11 N 0.000000 12 C 1.360746 0.000000 13 C 1.361359 2.342894 0.000000 14 C 2.421683 1.403879 2.766697 0.000000 15 H 2.084544 1.086039 3.307152 2.175808 0.000000 16 C 2.421388 2.765492 1.403923 2.424497 3.850793 17 H 2.084489 3.306488 1.085627 3.851553 4.164091 18 C 2.811811 2.420759 2.421500 1.407668 3.417331 19 H 3.392353 2.159437 3.851483 1.085461 2.507236 20 H 3.392192 3.850293 2.159207 3.420290 4.935044 21 H 3.898596 3.412837 3.413134 2.172289 4.330279 16 17 18 19 20 16 C 0.000000 17 H 2.176528 0.000000 18 C 1.407695 3.418121 0.000000 19 H 3.420471 4.935773 2.179398 0.000000 20 H 1.085467 2.508244 2.179126 4.339362 0.000000 21 H 2.171893 4.330682 1.086785 2.525217 2.524131 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2867593 0.0966027 0.0864901 Leave Link 202 at Wed Jul 30 00:52:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3677.5146851304 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 00:53:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6800 LenP2D= 26380. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 00:53:21 2008, MaxMem= 1009254400 cpu: 24.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 00:53:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2352.16732556793 Leave Link 401 at Wed Jul 30 00:53:56 2008, MaxMem= 1009254400 cpu: 52.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07807349557 DIIS: error= 8.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07807349557 IErMin= 1 ErrMin= 8.74D-04 ErrMax= 8.74D-04 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=2.66D-03 OVMax= 2.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 1.00D+00 E= -2210.07829892124 Delta-E= -0.000225425671 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07829892124 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.216D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.102D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=8.06D-04 DE=-2.25D-04 OVMax= 1.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 1.05D+00 E= -2210.07829058068 Delta-E= 0.000008340568 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07829892124 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.82D-06 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: -0.353D-01 0.744D+00 0.292D+00 Coeff-En: 0.000D+00 0.748D+00 0.252D+00 Coeff: -0.156D-01 0.746D+00 0.270D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=5.97D-04 DE= 8.34D-06 OVMax= 7.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.56D-06 CP: 1.00D+00 1.07D+00 3.73D-01 E= -2210.07830280675 Delta-E= -0.000012226071 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07830280675 IErMin= 4 ErrMin= 3.20D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.392D+00 0.160D+00 0.469D+00 Coeff: -0.212D-01 0.392D+00 0.160D+00 0.469D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=1.73D-04 DE=-1.22D-05 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 1.07D+00 4.12D-01 8.14D-01 E= -2210.07830306791 Delta-E= -0.000000261160 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07830306791 IErMin= 5 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.535D-01 0.258D-01 0.325D+00 0.599D+00 Coeff: -0.412D-02 0.535D-01 0.258D-01 0.325D+00 0.599D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=7.47D-05 DE=-2.61D-07 OVMax= 1.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.07D+00 3.98D-01 9.04D-01 7.67D-01 E= -2210.07830311812 Delta-E= -0.000000050210 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07830311812 IErMin= 6 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04-0.183D-01-0.441D-02 0.176D+00 0.472D+00 0.374D+00 Coeff: 0.640D-04-0.183D-01-0.441D-02 0.176D+00 0.472D+00 0.374D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.41D-05 DE=-5.02D-08 OVMax= 6.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.40D-07 CP: 1.00D+00 1.07D+00 4.05D-01 9.07D-01 8.83D-01 CP: 5.56D-01 E= -2210.07830315299 Delta-E= -0.000000034876 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07830315299 IErMin= 7 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.174D-01-0.537D-02 0.865D-01 0.257D+00 0.254D+00 Coeff-Com: 0.425D+00 Coeff: 0.419D-03-0.174D-01-0.537D-02 0.865D-01 0.257D+00 0.254D+00 Coeff: 0.425D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=1.02D-05 DE=-3.49D-08 OVMax= 2.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.07D+00 4.08D-01 9.21D-01 8.75D-01 CP: 6.13D-01 7.82D-01 E= -2210.07830315549 Delta-E= -0.000000002491 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07830315549 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.784D-02-0.304D-02 0.971D-02 0.448D-01 0.781D-01 Coeff-Com: 0.290D+00 0.588D+00 Coeff: 0.329D-03-0.784D-02-0.304D-02 0.971D-02 0.448D-01 0.781D-01 Coeff: 0.290D+00 0.588D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.69D-06 DE=-2.49D-09 OVMax= 2.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.07D+00 4.09D-01 9.31D-01 8.79D-01 CP: 6.20D-01 8.21D-01 1.08D+00 E= -2210.07830315603 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07830315603 IErMin= 9 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.259D-02-0.128D-02-0.736D-02-0.130D-01 0.859D-02 Coeff-Com: 0.135D+00 0.414D+00 0.466D+00 Coeff: 0.163D-03-0.259D-02-0.128D-02-0.736D-02-0.130D-01 0.859D-02 Coeff: 0.135D+00 0.414D+00 0.466D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.06D-06 DE=-5.41D-10 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.07D+00 4.09D-01 9.32D-01 8.89D-01 CP: 6.35D-01 8.46D-01 1.24D+00 8.33D-01 E= -2210.07830315608 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07830315608 IErMin=10 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04 0.367D-03-0.140D-03-0.860D-02-0.235D-01-0.164D-01 Coeff-Com: 0.223D-01 0.137D+00 0.388D+00 0.501D+00 Coeff: 0.281D-04 0.367D-03-0.140D-03-0.860D-02-0.235D-01-0.164D-01 Coeff: 0.223D-01 0.137D+00 0.388D+00 0.501D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.19D-06 DE=-5.55D-11 OVMax= 8.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.07D+00 4.09D-01 9.32D-01 8.91D-01 CP: 6.42D-01 8.92D-01 1.24D+00 9.52D-01 6.23D-01 E= -2210.07830315609 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07830315609 IErMin=11 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-05 0.690D-03 0.117D-03-0.405D-02-0.136D-01-0.121D-01 Coeff-Com: -0.903D-02 0.181D-01 0.144D+00 0.337D+00 0.539D+00 Coeff: -0.991D-05 0.690D-03 0.117D-03-0.405D-02-0.136D-01-0.121D-01 Coeff: -0.903D-02 0.181D-01 0.144D+00 0.337D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.80D-07 DE=-7.28D-12 OVMax= 4.29D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.07D+00 4.09D-01 9.32D-01 8.92D-01 CP: 6.46D-01 8.96D-01 1.29D+00 9.78D-01 8.04D-01 CP: 7.56D-01 E= -2210.07830315612 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07830315612 IErMin=12 ErrMin= 6.13D-08 ErrMax= 6.13D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 5.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.439D-03 0.118D-03-0.104D-02-0.493D-02-0.531D-02 Coeff-Com: -0.119D-01-0.183D-01 0.289D-01 0.145D+00 0.406D+00 0.461D+00 Coeff: -0.139D-04 0.439D-03 0.118D-03-0.104D-02-0.493D-02-0.531D-02 Coeff: -0.119D-01-0.183D-01 0.289D-01 0.145D+00 0.406D+00 0.461D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=2.66D-07 DE=-3.00D-11 OVMax= 1.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.07D+00 4.09D-01 9.32D-01 8.92D-01 CP: 6.47D-01 9.00D-01 1.31D+00 9.96D-01 8.10D-01 CP: 8.29D-01 7.04D-01 E= -2210.07830315602 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07830315612 IErMin=13 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-05 0.186D-03 0.671D-04 0.695D-04-0.839D-03-0.139D-02 Coeff-Com: -0.689D-02-0.175D-01-0.107D-01 0.293D-01 0.201D+00 0.355D+00 Coeff-Com: 0.452D+00 Coeff: -0.846D-05 0.186D-03 0.671D-04 0.695D-04-0.839D-03-0.139D-02 Coeff: -0.689D-02-0.175D-01-0.107D-01 0.293D-01 0.201D+00 0.355D+00 Coeff: 0.452D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.64D-07 DE= 9.82D-11 OVMax= 7.21D-07 SCF Done: E(RB+HF-LYP) = -2210.07830316 A.U. after 13 cycles Convg = 0.5368D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521113441015D+03 PE=-1.273853472592D+04 EE= 5.329828296622D+03 Leave Link 502 at Wed Jul 30 01:02:27 2008, MaxMem= 1009254400 cpu: 1981.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6800 LenP2D= 26380. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 01:02:49 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:03:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 01:05:37 2008, MaxMem= 1009254400 cpu: 583.2 (Enter /share/apps//g03/l716.exe) Dipole =-8.39970676D-03-1.08373408D-02-3.52133886D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000470163 -0.000619699 0.000838873 2 29 0.000217117 0.000067628 0.000107179 3 29 -0.000714507 0.000068517 -0.000434055 4 29 0.000583903 -0.000413964 -0.000090123 5 29 -0.000329353 0.000336555 -0.000261493 6 29 0.000642058 0.000086752 -0.000106110 7 29 0.000456312 0.000937873 0.000049911 8 29 -0.000663253 0.000276087 0.000103894 9 29 0.000023122 -0.000738408 0.000049731 10 29 -0.000005310 -0.000144520 -0.000185810 11 7 0.000615586 0.000139273 0.000672586 12 6 0.000742849 0.000008670 -0.000917617 13 6 -0.001183428 0.000022465 -0.000369270 14 6 0.000029361 0.000003869 0.000342233 15 1 -0.000211127 -0.000004758 0.000101400 16 6 0.000082449 -0.000002310 0.000381905 17 1 0.000200586 -0.000007574 -0.000044667 18 6 -0.000094497 -0.000008361 -0.000498167 19 1 -0.000037590 -0.000004891 0.000059297 20 1 0.000063276 -0.000006044 0.000033072 21 1 0.000052611 0.000002838 0.000167231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183428 RMS 0.000398129 Leave Link 716 at Wed Jul 30 01:05:48 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000763057 RMS 0.000119367 Search for a local minimum. Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 Trust test= 1.47D+00 RLast= 7.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00347 0.00856 0.01467 0.02057 Eigenvalues --- 0.02064 0.02097 0.02114 0.02141 0.02177 Eigenvalues --- 0.02208 0.02271 0.02356 0.03052 0.03638 Eigenvalues --- 0.03905 0.05667 0.05774 0.06128 0.06933 Eigenvalues --- 0.07263 0.07423 0.07638 0.07846 0.08049 Eigenvalues --- 0.08212 0.09056 0.09275 0.09454 0.09980 Eigenvalues --- 0.10392 0.10808 0.11151 0.12070 0.12251 Eigenvalues --- 0.12550 0.13552 0.16001 0.16001 0.16006 Eigenvalues --- 0.16139 0.18092 0.21999 0.22729 0.23174 Eigenvalues --- 0.25101 0.33179 0.33638 0.33968 0.34040 Eigenvalues --- 0.36540 0.41032 0.44435 0.45678 0.46044 Eigenvalues --- 0.54846 0.952491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44956698D-05. Quartic linear search produced a step of 0.85249. Iteration 1 RMS(Cart)= 0.01348193 RMS(Int)= 0.00009662 Iteration 2 RMS(Cart)= 0.00011026 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74997 -0.00028 -0.00090 -0.00165 -0.00252 4.74744 R2 5.15038 -0.00042 -0.00880 -0.00738 -0.01617 5.13421 R3 5.59715 0.00015 0.00711 0.00124 0.00834 5.60549 R4 4.69991 -0.00026 -0.00141 -0.00083 -0.00221 4.69769 R5 3.86816 0.00000 0.00076 0.00130 0.00207 3.87023 R6 7.54160 -0.00010 0.01456 -0.01110 0.00344 7.54505 R7 4.61212 0.00001 -0.00049 0.00112 0.00067 4.61279 R8 5.01428 -0.00003 0.00392 -0.00050 0.00339 5.01768 R9 4.86592 0.00001 0.00170 -0.00157 0.00014 4.86606 R10 4.71586 -0.00027 -0.00084 -0.00232 -0.00313 4.71273 R11 4.86506 -0.00021 -0.00081 -0.00210 -0.00294 4.86213 R12 4.79754 -0.00030 -0.00106 -0.00264 -0.00369 4.79385 R13 4.75492 -0.00016 -0.00052 -0.00193 -0.00246 4.75246 R14 4.74326 -0.00023 -0.00343 -0.00267 -0.00610 4.73716 R15 4.71673 -0.00020 -0.00255 -0.00159 -0.00413 4.71261 R16 4.76525 -0.00010 -0.00074 -0.00117 -0.00190 4.76335 R17 4.73966 -0.00018 -0.00127 -0.00142 -0.00271 4.73695 R18 4.91919 0.00009 0.00150 -0.00016 0.00132 4.92051 R19 4.82985 -0.00020 0.00375 0.00150 0.00522 4.83507 R20 4.58488 0.00002 -0.00159 -0.00051 -0.00210 4.58278 R21 4.58637 -0.00018 0.00803 0.00115 0.00913 4.59550 R22 4.64339 -0.00018 0.00354 -0.00042 0.00311 4.64650 R23 4.59719 0.00018 -0.00028 0.00090 0.00067 4.59786 R24 4.87464 0.00001 0.00466 0.00146 0.00612 4.88075 R25 4.85130 -0.00007 0.00107 -0.00008 0.00102 4.85232 R26 2.57144 0.00065 -0.00128 0.00038 -0.00091 2.57053 R27 2.57260 0.00076 -0.00256 0.00035 -0.00221 2.57039 R28 2.65295 -0.00023 0.00053 -0.00017 0.00036 2.65331 R29 2.05232 -0.00017 0.00039 -0.00012 0.00027 2.05259 R30 2.65303 -0.00027 0.00111 -0.00013 0.00098 2.65401 R31 2.05154 -0.00017 0.00037 -0.00010 0.00028 2.05181 R32 2.66011 0.00017 0.00002 0.00011 0.00012 2.66023 R33 2.05122 -0.00007 0.00009 -0.00003 0.00006 2.05129 R34 2.66016 0.00022 -0.00056 0.00008 -0.00048 2.65967 R35 2.05124 -0.00007 0.00010 -0.00003 0.00007 2.05130 R36 2.05373 -0.00018 0.00045 -0.00013 0.00032 2.05405 A1 1.44500 0.00012 0.00220 0.00130 0.00348 1.44847 A2 2.62844 0.00006 0.00056 0.00065 0.00084 2.62928 A3 1.33969 -0.00004 -0.00018 0.00018 0.00000 1.33968 A4 2.04347 0.00005 0.00798 0.00695 0.01496 2.05843 A5 2.00921 -0.00010 0.00520 0.00517 0.01039 2.01960 A6 2.64129 -0.00008 -0.00258 -0.00117 -0.00396 2.63733 A7 1.39419 -0.00007 -0.00299 -0.00063 -0.00361 1.39058 A8 1.01102 -0.00005 -0.00244 0.00275 0.00030 1.01132 A9 1.73072 0.00010 -0.00079 0.00208 0.00128 1.73200 A10 1.67820 0.00005 -0.00176 0.00163 -0.00012 1.67808 A11 1.53615 0.00001 -0.00023 0.00167 0.00145 1.53760 A12 1.05960 0.00000 -0.00173 0.00319 0.00144 1.06105 A13 1.60619 0.00010 0.00152 0.00255 0.00405 1.61024 A14 2.20216 0.00003 0.00323 0.00093 0.00415 2.20631 A15 2.16485 0.00005 0.00149 0.00038 0.00184 2.16669 A16 1.62127 0.00007 0.00229 0.00265 0.00494 1.62621 A17 1.05813 -0.00001 -0.00131 0.00316 0.00184 1.05997 A18 1.55520 -0.00004 0.00033 0.00158 0.00190 1.55710 A19 2.62472 0.00009 0.00306 -0.00193 0.00111 2.62584 A20 2.01305 0.00003 -0.00090 0.00027 -0.00062 2.01243 A21 2.06417 0.00003 0.00121 -0.00294 -0.00173 2.06244 A22 1.85799 -0.00006 -0.00201 -0.00186 -0.00387 1.85412 A23 1.89903 0.00006 0.00001 -0.00059 -0.00059 1.89844 A24 2.11753 -0.00003 -0.00228 -0.00059 -0.00286 2.11468 A25 2.11500 -0.00010 -0.00141 -0.00026 -0.00167 2.11332 A26 1.88483 -0.00014 -0.00052 -0.00138 -0.00189 1.88293 A27 1.53656 -0.00009 -0.00251 0.00047 -0.00201 1.53455 A28 1.46288 -0.00014 -0.00342 -0.00150 -0.00490 1.45799 A29 2.25733 0.00013 0.00218 0.00109 0.00327 2.26060 A30 2.00881 0.00004 0.00059 0.00107 0.00167 2.01048 A31 2.01206 0.00009 0.00080 -0.00086 -0.00009 2.01198 A32 1.62876 0.00008 -0.00025 0.00157 0.00131 1.63007 A33 1.67991 0.00017 0.00377 0.00182 0.00558 1.68549 A34 2.06995 -0.00013 -0.00434 -0.00228 -0.00660 2.06336 A35 1.90361 -0.00013 -0.00276 -0.00053 -0.00329 1.90033 A36 1.89524 -0.00012 -0.00190 -0.00211 -0.00401 1.89123 A37 1.44943 -0.00017 -0.00276 -0.00145 -0.00420 1.44523 A38 1.54188 -0.00009 -0.00215 0.00072 -0.00143 1.54045 A39 2.16252 0.00000 -0.00210 -0.00071 -0.00281 2.15971 A40 2.21246 0.00002 0.00076 0.00065 0.00137 2.21383 A41 1.99558 0.00002 0.00179 -0.00039 0.00138 1.99696 A42 1.69084 0.00014 0.00239 0.00111 0.00348 1.69432 A43 1.64605 0.00008 -0.00076 0.00151 0.00072 1.64676 A44 2.03274 0.00001 -0.00126 0.00034 -0.00093 2.03181 A45 2.59924 -0.00002 0.00188 -0.00253 -0.00064 2.59859 A46 2.05174 -0.00003 0.00033 -0.00347 -0.00313 2.04862 A47 1.92223 0.00003 0.00001 -0.00077 -0.00076 1.92147 A48 1.83050 -0.00002 -0.00201 -0.00165 -0.00364 1.82686 A49 2.09068 0.00017 -0.00585 -0.00031 -0.00615 2.08453 A50 2.11923 -0.00008 0.00497 0.00040 0.00538 2.12461 A51 2.07325 -0.00009 0.00088 -0.00009 0.00078 2.07404 A52 2.13468 -0.00010 -0.00006 -0.00008 -0.00014 2.13454 A53 2.03157 -0.00012 0.00135 -0.00037 0.00098 2.03255 A54 2.11693 0.00022 -0.00129 0.00045 -0.00084 2.11609 A55 2.13338 -0.00009 0.00003 0.00000 0.00003 2.13341 A56 2.03116 -0.00008 0.00167 -0.00024 0.00143 2.03259 A57 2.11864 0.00017 -0.00170 0.00024 -0.00146 2.11718 A58 2.07449 0.00016 -0.00068 0.00018 -0.00050 2.07399 A59 2.09069 -0.00010 0.00049 -0.00007 0.00042 2.09111 A60 2.11801 -0.00006 0.00019 -0.00011 0.00008 2.11809 A61 2.07544 0.00013 -0.00061 0.00009 -0.00051 2.07493 A62 2.09024 -0.00008 0.00027 -0.00004 0.00023 2.09047 A63 2.11750 -0.00005 0.00033 -0.00005 0.00028 2.11778 A64 2.07512 0.00000 0.00044 -0.00009 0.00035 2.07547 A65 2.10438 -0.00001 -0.00033 0.00002 -0.00031 2.10407 A66 2.10368 0.00001 -0.00011 0.00008 -0.00003 2.10365 D1 -0.89044 0.00011 0.00027 0.00213 0.00238 -0.88806 D2 0.30745 -0.00001 -0.00161 0.00142 -0.00018 0.30727 D3 3.11810 -0.00001 -0.01788 -0.01425 -0.03232 3.08578 D4 -1.96720 -0.00013 -0.01976 -0.01496 -0.03488 -2.00207 D5 0.66223 -0.00002 -0.00212 -0.00198 -0.00409 0.65814 D6 -0.56243 -0.00006 -0.00167 -0.00210 -0.00377 -0.56619 D7 -2.01051 0.00009 -0.00267 -0.00406 -0.00681 -2.01732 D8 3.04802 0.00004 -0.00222 -0.00418 -0.00649 3.04153 D9 -0.66615 0.00005 0.00084 0.00110 0.00192 -0.66423 D10 0.45547 -0.00006 -0.00181 0.00015 -0.00164 0.45382 D11 2.04932 0.00017 0.00710 0.00683 0.01400 2.06332 D12 -3.11225 0.00006 0.00445 0.00589 0.01044 -3.10181 D13 1.01951 0.00005 0.00300 -0.00053 0.00244 1.02194 D14 -0.27638 0.00003 0.00403 -0.00023 0.00380 -0.27258 D15 -3.11700 0.00001 0.01847 0.01456 0.03282 -3.08417 D16 1.87030 -0.00001 0.01950 0.01486 0.03419 1.90449 D17 -1.55666 0.00015 0.01674 0.01537 0.03217 -1.52449 D18 1.57925 0.00016 0.01693 0.01571 0.03270 1.61195 D19 -2.71050 -0.00009 0.00156 0.00171 0.00327 -2.70723 D20 0.42541 -0.00008 0.00175 0.00205 0.00380 0.42921 D21 2.57367 -0.00004 -0.00253 -0.00182 -0.00453 2.56913 D22 -0.57360 -0.00003 -0.00235 -0.00149 -0.00401 -0.57761 D23 1.59146 0.00001 -0.01219 -0.01254 -0.02462 1.56684 D24 -1.55581 0.00002 -0.01201 -0.01221 -0.02409 -1.57990 D25 -0.49964 -0.00004 -0.00100 -0.00055 -0.00155 -0.50119 D26 0.49783 -0.00001 0.00089 0.00051 0.00140 0.49923 D27 0.55646 -0.00007 -0.00063 -0.00080 -0.00143 0.55503 D28 -0.72628 -0.00010 -0.00468 -0.00177 -0.00645 -0.73273 D29 -0.08104 0.00011 -0.00599 0.00384 -0.00217 -0.08321 D30 -1.22298 0.00005 -0.00171 0.00335 0.00164 -1.22134 D31 1.33237 0.00006 0.00444 -0.00211 0.00232 1.33469 D32 0.14170 -0.00005 0.00802 -0.00308 0.00494 0.14664 D33 -0.76785 -0.00001 0.00360 -0.00059 0.00301 -0.76484 D34 0.33571 -0.00003 0.00200 -0.00190 0.00010 0.33581 D35 0.23719 0.00003 0.00374 -0.00001 0.00373 0.24092 D36 1.34075 0.00001 0.00215 -0.00132 0.00083 1.34158 D37 1.62173 -0.00008 0.00029 -0.00079 -0.00049 1.62124 D38 0.33925 0.00008 0.00320 0.00192 0.00510 0.34435 D39 0.95038 -0.00010 0.00203 -0.00253 -0.00047 0.94991 D40 -0.33210 0.00007 0.00494 0.00018 0.00512 -0.32698 D41 -1.72001 -0.00002 -0.00193 0.00012 -0.00177 -1.72178 D42 -0.20928 0.00007 0.00116 -0.00001 0.00115 -0.20813 D43 -1.02395 -0.00002 -0.00336 0.00190 -0.00144 -1.02538 D44 0.48679 0.00006 -0.00028 0.00177 0.00148 0.48827 D45 -0.23579 -0.00002 -0.00350 0.00013 -0.00336 -0.23915 D46 -1.37297 -0.00002 -0.00286 0.00135 -0.00152 -1.37449 D47 0.73739 0.00001 -0.00460 0.00032 -0.00428 0.73312 D48 -0.39979 0.00001 -0.00396 0.00154 -0.00243 -0.40222 D49 0.72244 -0.00003 -0.00427 0.00041 -0.00387 0.71858 D50 -0.43083 -0.00003 -0.00410 0.00131 -0.00278 -0.43361 D51 -0.23817 -0.00003 -0.00374 0.00004 -0.00371 -0.24188 D52 -1.39144 -0.00003 -0.00357 0.00094 -0.00262 -1.39406 D53 -1.69010 0.00005 0.00029 0.00209 0.00238 -1.68773 D54 -0.49764 0.00012 0.00271 0.00255 0.00526 -0.49238 D55 -0.73785 0.00003 -0.00026 0.00256 0.00229 -0.73556 D56 0.45460 0.00010 0.00216 0.00303 0.00518 0.45978 D57 1.80040 -0.00001 0.00423 0.00005 0.00431 1.80472 D58 0.78332 0.00015 0.00679 0.00157 0.00835 0.79167 D59 0.73059 -0.00007 0.00109 -0.00193 -0.00081 0.72977 D60 -0.28649 0.00009 0.00364 -0.00041 0.00322 -0.28327 D61 0.23460 0.00002 0.00356 -0.00011 0.00344 0.23804 D62 1.34262 -0.00004 0.00229 -0.00143 0.00088 1.34350 D63 -0.76507 -0.00002 0.00222 -0.00123 0.00098 -0.76409 D64 0.34295 -0.00008 0.00096 -0.00255 -0.00158 0.34137 D65 -0.89486 -0.00010 0.00679 -0.00422 0.00257 -0.89229 D66 0.03486 -0.00013 0.00403 -0.00387 0.00019 0.03505 D67 0.04986 0.00001 0.00370 -0.00242 0.00125 0.05112 D68 0.97959 -0.00002 0.00094 -0.00207 -0.00113 0.97846 D69 2.10774 0.00010 0.00279 -0.00137 0.00142 2.10916 D70 0.90564 -0.00007 -0.00004 -0.00369 -0.00372 0.90191 D71 0.15638 0.00008 -0.00029 0.00320 0.00291 0.15929 D72 -1.04573 -0.00010 -0.00311 0.00089 -0.00223 -1.04796 D73 -0.08717 -0.00012 -0.00505 -0.00223 -0.00727 -0.09444 D74 0.97818 -0.00002 -0.00368 -0.00128 -0.00496 0.97322 D75 -1.07663 -0.00008 -0.00248 -0.00147 -0.00395 -1.08058 D76 -0.01128 0.00002 -0.00111 -0.00051 -0.00164 -0.01292 D77 -1.05332 0.00004 0.00005 0.00015 0.00021 -1.05311 D78 0.03456 0.00004 0.00108 0.00059 0.00166 0.03622 D79 0.01141 -0.00002 0.00113 0.00051 0.00166 0.01307 D80 1.09929 -0.00002 0.00216 0.00095 0.00311 1.10240 D81 1.11294 0.00004 0.00119 0.00049 0.00169 1.11463 D82 0.03917 0.00007 0.00137 0.00095 0.00232 0.04148 D83 0.01127 -0.00002 0.00113 0.00051 0.00166 0.01293 D84 -1.06250 0.00001 0.00130 0.00097 0.00229 -1.06021 D85 -0.14253 -0.00011 -0.00257 -0.00084 -0.00339 -0.14593 D86 0.95312 -0.00003 -0.00282 -0.00063 -0.00344 0.94968 D87 -1.10693 -0.00005 -0.00087 -0.00071 -0.00158 -1.10851 D88 -0.01128 0.00002 -0.00111 -0.00051 -0.00163 -0.01291 D89 -2.07237 0.00001 -0.00101 0.00270 0.00166 -2.07070 D90 -0.02940 0.00004 0.00408 -0.00129 0.00277 -0.02663 D91 -1.08016 -0.00011 -0.00487 0.00114 -0.00372 -1.08388 D92 0.96281 -0.00008 0.00022 -0.00285 -0.00262 0.96018 D93 0.83801 0.00005 -0.01066 0.00271 -0.00797 0.83004 D94 -0.03836 0.00002 -0.00447 0.00194 -0.00253 -0.04089 D95 -0.16149 0.00000 -0.00839 0.00228 -0.00611 -0.16760 D96 -1.03786 -0.00002 -0.00219 0.00151 -0.00068 -1.03853 D97 3.13618 0.00001 0.00016 0.00036 0.00053 3.13671 D98 -0.00522 0.00001 0.00023 0.00033 0.00056 -0.00466 D99 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00012 D100 -3.14128 0.00000 0.00003 0.00000 0.00003 -3.14125 D101 -3.13604 -0.00001 -0.00017 -0.00035 -0.00052 -3.13655 D102 0.00571 -0.00001 -0.00017 -0.00042 -0.00059 0.00512 D103 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D104 -3.14151 0.00000 -0.00001 -0.00008 -0.00009 3.14159 D105 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00006 D106 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14155 D107 3.14133 0.00000 -0.00004 0.00000 -0.00003 3.14129 D108 -0.00024 0.00000 -0.00007 0.00004 -0.00004 -0.00027 D109 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D110 -3.14147 0.00000 0.00004 -0.00001 0.00003 -3.14145 D111 3.14140 0.00000 0.00005 0.00006 0.00011 3.14151 D112 -0.00004 0.00000 0.00005 0.00006 0.00010 0.00007 D113 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00003 D114 -3.14150 0.00000 0.00012 -0.00002 0.00009 -3.14141 D115 3.14152 0.00000 0.00005 -0.00003 0.00002 3.14154 D116 0.00007 0.00000 0.00015 -0.00006 0.00009 0.00016 D117 0.00009 0.00000 -0.00004 0.00001 -0.00003 0.00006 D118 3.14155 0.00000 -0.00015 0.00004 -0.00011 3.14144 D119 3.14152 0.00000 -0.00004 0.00002 -0.00002 3.14150 D120 -0.00021 0.00000 -0.00015 0.00005 -0.00010 -0.00031 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.062980 0.001800 NO RMS Displacement 0.013472 0.001200 NO Predicted change in Energy=-1.988965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:06:00 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.937344 -0.038898 0.021937 2 29 0 -1.351031 0.049339 6.033258 3 29 0 2.225094 -0.044557 4.260152 4 29 0 -2.026239 0.021558 3.687681 5 29 0 0.055543 -1.273367 4.210541 6 29 0 1.583538 -1.290302 2.102265 7 29 0 -0.815749 -1.089791 1.811868 8 29 0 -0.902649 1.366654 1.876058 9 29 0 1.505942 1.140069 2.135344 10 29 0 0.075273 1.260413 4.264186 11 7 0 0.395591 -0.018182 -1.953039 12 6 0 1.361183 0.003845 -2.910886 13 6 0 -0.909179 -0.031815 -2.337107 14 6 0 1.057992 0.013138 -4.281797 15 1 0 2.389505 0.013803 -2.561247 16 6 0 -1.292511 -0.023819 -3.688197 17 1 0 -1.647575 -0.049276 -1.541263 18 6 0 -0.292632 -0.000915 -4.678449 19 1 0 1.860999 0.030849 -5.011976 20 1 0 -2.345977 -0.035158 -3.949721 21 1 0 -0.559152 0.005609 -5.732201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.432762 0.000000 3 Cu 4.429537 3.992667 0.000000 4 Cu 4.714251 2.440985 4.290213 0.000000 5 Cu 4.454873 2.655240 2.493870 2.506797 0.000000 6 Cu 2.512239 5.085178 2.572926 4.155118 2.603821 7 Cu 2.716904 4.405028 4.041452 2.493804 2.558609 8 Cu 2.966297 4.383911 4.178301 2.520658 3.652076 9 Cu 2.485912 4.954364 2.536795 4.017104 3.497825 10 Cu 4.519741 2.575006 2.514895 2.506685 2.534425 11 N 2.048037 8.175340 6.477000 6.138776 6.299273 12 C 2.963599 9.346437 7.223051 7.417280 7.351918 13 C 2.995794 8.382412 7.303948 6.127703 6.733783 14 C 4.305739 10.592689 8.621505 8.545475 8.647532 15 H 2.963847 9.373281 6.823630 7.651664 7.277452 16 C 4.328691 9.721906 8.691963 7.412422 8.109789 17 H 3.020845 7.580965 6.975242 5.243116 6.122275 18 C 4.858797 10.763986 9.286519 8.543889 8.986351 19 H 5.118426 11.502812 9.279580 9.528628 9.487649 20 H 5.153084 10.032792 9.396637 7.644303 8.595949 21 H 5.945719 11.792159 10.373122 9.533456 10.043493 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425101 0.000000 8 Cu 3.645780 2.458820 0.000000 9 Cu 2.431834 3.235300 2.433081 0.000000 10 Cu 3.668094 3.511587 2.582784 2.567735 0.000000 11 N 4.413049 4.097587 4.273779 4.391960 6.355415 12 C 5.182272 5.314084 5.467817 5.174592 7.396904 13 C 5.244564 4.282761 4.439202 5.216219 6.798240 14 C 6.536926 6.469940 6.602674 6.530723 8.692253 15 H 4.909035 5.533147 5.688424 4.909901 7.314113 16 C 6.588253 5.622661 5.748594 6.565029 8.170708 17 H 5.025488 3.608060 3.773308 4.987650 6.195702 18 C 7.152665 6.601782 6.723387 7.138942 9.038641 19 H 7.241192 7.415233 7.541031 7.241590 9.526166 20 H 7.324139 6.053904 6.163438 7.297017 8.660786 21 H 8.224923 7.627498 7.736668 8.212788 10.094790 11 12 13 14 15 11 N 0.000000 12 C 1.360267 0.000000 13 C 1.360190 2.342016 0.000000 14 C 2.421336 1.404069 2.766514 0.000000 15 H 2.084859 1.086183 3.306605 2.175597 0.000000 16 C 2.420845 2.765334 1.404440 2.424581 3.850802 17 H 2.084479 3.306255 1.085772 3.851560 4.164417 18 C 2.811015 2.420621 2.421357 1.407734 3.417107 19 H 3.392186 2.159890 3.851330 1.085494 2.507126 20 H 3.391640 3.850161 2.159844 3.420470 4.935084 21 H 3.897969 3.412845 3.413295 2.172299 4.330080 16 17 18 19 20 16 C 0.000000 17 H 2.176245 0.000000 18 C 1.407439 3.417623 0.000000 19 H 3.420528 4.935825 2.179536 0.000000 20 H 1.085502 2.507715 2.179093 4.339516 0.000000 21 H 2.171782 4.330317 1.086954 2.525172 2.524211 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2877744 0.0962705 0.0863436 Leave Link 202 at Wed Jul 30 01:06:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3676.5485152184 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:06:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6795 LenP2D= 26368. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 01:06:39 2008, MaxMem= 1009254400 cpu: 23.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 01:06:50 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2351.96228901552 Leave Link 401 at Wed Jul 30 01:07:16 2008, MaxMem= 1009254400 cpu: 57.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07792870768 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07792870768 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.10D-04 MaxDP=3.42D-03 OVMax= 3.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 E= -2210.07812061289 Delta-E= -0.000191905212 Rises=F Damp=T DIIS: error= 5.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07812061289 IErMin= 2 ErrMin= 5.82D-04 ErrMax= 5.82D-04 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.89D-03 DE=-1.92D-04 OVMax= 1.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 2.12D+00 E= -2210.07831561006 Delta-E= -0.000194997169 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07831561006 IErMin= 3 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 6.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.787D+00 0.150D+01 0.284D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.786D+00 0.150D+01 0.285D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=8.15D-04 DE=-1.95D-04 OVMax= 8.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 2.15D+00 3.62D-01 E= -2210.07833170734 Delta-E= -0.000016097286 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07833170734 IErMin= 4 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D+00 0.720D+00 0.172D+00 0.487D+00 Coeff: -0.379D+00 0.720D+00 0.172D+00 0.487D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=1.43D-04 DE=-1.61D-05 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 2.15D+00 4.21D-01 7.95D-01 E= -2210.07833211802 Delta-E= -0.000000410680 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07833211802 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.103D+00 0.457D-01 0.362D+00 0.545D+00 Coeff: -0.550D-01 0.103D+00 0.457D-01 0.362D+00 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=7.20D-05 DE=-4.11D-07 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 2.16D+00 4.13D-01 9.10D-01 6.57D-01 E= -2210.07833222139 Delta-E= -0.000000103368 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07833222139 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.447D-01 0.625D-02 0.199D+00 0.444D+00 0.372D+00 Coeff: 0.227D-01-0.447D-01 0.625D-02 0.199D+00 0.444D+00 0.372D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.15D-05 DE=-1.03D-07 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 2.16D+00 4.19D-01 9.14D-01 8.39D-01 CP: 5.77D-01 E= -2210.07833229056 Delta-E= -0.000000069171 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07833229056 IErMin= 7 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 6.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.354D-01-0.827D-04 0.839D-01 0.206D+00 0.222D+00 Coeff-Com: 0.505D+00 Coeff: 0.183D-01-0.354D-01-0.827D-04 0.839D-01 0.206D+00 0.222D+00 Coeff: 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.06D-05 DE=-6.92D-08 OVMax= 6.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 1.00D+00 2.16D+00 4.24D-01 9.29D-01 8.41D-01 CP: 6.23D-01 8.52D-01 E= -2210.07833229362 Delta-E= -0.000000003061 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07833229362 IErMin= 8 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-02-0.171D-01-0.260D-02 0.651D-02 0.280D-01 0.704D-01 Coeff-Com: 0.421D+00 0.485D+00 Coeff: 0.895D-02-0.171D-01-0.260D-02 0.651D-02 0.280D-01 0.704D-01 Coeff: 0.421D+00 0.485D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=6.84D-06 DE=-3.06D-09 OVMax= 4.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 2.16D+00 4.25D-01 9.40D-01 8.40D-01 CP: 6.43D-01 9.71D-01 8.82D-01 E= -2210.07833229524 Delta-E= -0.000000001613 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07833229524 IErMin= 9 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.540D-02-0.205D-02-0.122D-01-0.237D-01 0.426D-02 Coeff-Com: 0.216D+00 0.349D+00 0.471D+00 Coeff: 0.288D-02-0.540D-02-0.205D-02-0.122D-01-0.237D-01 0.426D-02 Coeff: 0.216D+00 0.349D+00 0.471D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.42D-06 DE=-1.61D-09 OVMax= 2.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 2.16D+00 4.25D-01 9.42D-01 8.51D-01 CP: 6.59D-01 1.01D+00 1.03D+00 8.29D-01 E= -2210.07833229561 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07833229561 IErMin=10 ErrMin= 4.51D-07 ErrMax= 4.51D-07 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.133D-02-0.818D-03-0.110D-01-0.268D-01-0.189D-01 Coeff-Com: 0.351D-01 0.108D+00 0.373D+00 0.541D+00 Coeff: -0.652D-03 0.133D-02-0.818D-03-0.110D-01-0.268D-01-0.189D-01 Coeff: 0.351D-01 0.108D+00 0.373D+00 0.541D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.36D-06 DE=-3.77D-10 OVMax= 1.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 2.16D+00 4.25D-01 9.43D-01 8.58D-01 CP: 6.70D-01 1.07D+00 1.04D+00 9.34D-01 7.05D-01 E= -2210.07833229571 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07833229571 IErMin=11 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-03 0.169D-02-0.217D-03-0.522D-02-0.144D-01-0.124D-01 Coeff-Com: -0.106D-01 0.178D-01 0.163D+00 0.365D+00 0.496D+00 Coeff: -0.864D-03 0.169D-02-0.217D-03-0.522D-02-0.144D-01-0.124D-01 Coeff: -0.106D-01 0.178D-01 0.163D+00 0.365D+00 0.496D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=7.09D-07 DE=-9.64D-11 OVMax= 5.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 2.16D+00 4.25D-01 9.43D-01 8.58D-01 CP: 6.74D-01 1.07D+00 1.07D+00 9.54D-01 8.56D-01 CP: 7.40D-01 E= -2210.07833229572 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07833229572 IErMin=12 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-03 0.877D-03 0.585D-04-0.946D-03-0.375D-02-0.408D-02 Coeff-Com: -0.168D-01-0.154D-01 0.285D-01 0.131D+00 0.362D+00 0.519D+00 Coeff: -0.454D-03 0.877D-03 0.585D-04-0.946D-03-0.375D-02-0.408D-02 Coeff: -0.168D-01-0.154D-01 0.285D-01 0.131D+00 0.362D+00 0.519D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=3.42D-07 DE=-1.27D-11 OVMax= 2.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 2.16D+00 4.25D-01 9.44D-01 8.58D-01 CP: 6.75D-01 1.08D+00 1.09D+00 9.77D-01 8.52D-01 CP: 8.00D-01 7.71D-01 E= -2210.07833229570 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07833229572 IErMin=13 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 2.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.310D-03 0.761D-04 0.170D-03-0.163D-03-0.790D-03 Coeff-Com: -0.921D-02-0.139D-01-0.677D-02 0.255D-01 0.168D+00 0.358D+00 Coeff-Com: 0.479D+00 Coeff: -0.162D-03 0.310D-03 0.761D-04 0.170D-03-0.163D-03-0.790D-03 Coeff: -0.921D-02-0.139D-01-0.677D-02 0.255D-01 0.168D+00 0.358D+00 Coeff: 0.479D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=1.86D-07 DE= 1.82D-11 OVMax= 8.59D-07 SCF Done: E(RB+HF-LYP) = -2210.07833230 A.U. after 13 cycles Convg = 0.7102D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521115205407D+03 PE=-1.273661318446D+04 EE= 5.328871131535D+03 Leave Link 502 at Wed Jul 30 01:15:48 2008, MaxMem= 1009254400 cpu: 1989.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6795 LenP2D= 26368. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 01:16:09 2008, MaxMem= 1009254400 cpu: 40.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:16:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 01:18:56 2008, MaxMem= 1009254400 cpu: 579.4 (Enter /share/apps//g03/l716.exe) Dipole =-4.95964513D-03-9.45342727D-03-3.53503065D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000411843 -0.000584243 0.000518212 2 29 0.000258785 0.000102006 0.000072537 3 29 -0.000518170 0.000050318 -0.000328553 4 29 0.000314672 -0.000382153 -0.000022465 5 29 -0.000328581 0.000299633 -0.000310282 6 29 0.000663318 0.000315085 -0.000033605 7 29 0.000462782 0.001031352 0.000070319 8 29 -0.000615396 0.000192456 0.000143566 9 29 -0.000061231 -0.001010928 0.000124923 10 29 -0.000063237 -0.000149223 -0.000233843 11 7 0.001163604 0.000135501 0.001397424 12 6 0.001162220 0.000020320 -0.001620848 13 6 -0.002236305 0.000009728 -0.000821899 14 6 -0.000019709 0.000001178 0.000570042 15 1 -0.000335954 -0.000004674 0.000176382 16 6 0.000150483 -0.000005000 0.000752115 17 1 0.000359480 -0.000004710 -0.000025845 18 6 -0.000057624 -0.000007974 -0.000842898 19 1 -0.000050916 -0.000006534 0.000094499 20 1 0.000094994 -0.000008432 0.000048637 21 1 0.000068631 0.000006295 0.000271581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236305 RMS 0.000565484 Leave Link 716 at Wed Jul 30 01:19:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001485491 RMS 0.000174773 Search for a local minimum. Step number 36 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 Trust test= 1.47D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00332 0.00901 0.01488 0.01807 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02177 0.02209 0.02350 0.03050 0.03466 Eigenvalues --- 0.03855 0.05255 0.05673 0.06124 0.06887 Eigenvalues --- 0.07344 0.07412 0.07640 0.07858 0.08102 Eigenvalues --- 0.08228 0.08969 0.09293 0.09450 0.09940 Eigenvalues --- 0.10366 0.10772 0.11126 0.12089 0.12242 Eigenvalues --- 0.12575 0.13539 0.16001 0.16001 0.16012 Eigenvalues --- 0.16139 0.18152 0.22006 0.23005 0.23174 Eigenvalues --- 0.25674 0.33179 0.33638 0.33968 0.34037 Eigenvalues --- 0.36546 0.41032 0.44542 0.45681 0.46141 Eigenvalues --- 0.55049 1.029841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84730142D-05. Quartic linear search produced a step of 0.92059. Iteration 1 RMS(Cart)= 0.01421803 RMS(Int)= 0.00013040 Iteration 2 RMS(Cart)= 0.00013338 RMS(Int)= 0.00007799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74744 -0.00022 -0.00232 -0.00416 -0.00645 4.74099 R2 5.13421 -0.00037 -0.01489 -0.00728 -0.02215 5.11206 R3 5.60549 0.00019 0.00768 0.00680 0.01446 5.61995 R4 4.69769 -0.00023 -0.00204 -0.00380 -0.00581 4.69188 R5 3.87023 -0.00008 0.00190 -0.00120 0.00070 3.87093 R6 7.54505 -0.00006 0.00317 0.00525 0.00843 7.55348 R7 4.61279 0.00000 0.00062 0.00117 0.00182 4.61461 R8 5.01768 -0.00004 0.00313 -0.00032 0.00277 5.02045 R9 4.86606 -0.00004 0.00013 -0.00268 -0.00255 4.86350 R10 4.71273 -0.00023 -0.00288 -0.00170 -0.00454 4.70819 R11 4.86213 -0.00019 -0.00270 -0.00347 -0.00621 4.85591 R12 4.79385 -0.00028 -0.00340 -0.00452 -0.00790 4.78595 R13 4.75246 -0.00010 -0.00227 -0.00111 -0.00340 4.74907 R14 4.73716 -0.00016 -0.00562 -0.00343 -0.00906 4.72810 R15 4.71261 -0.00015 -0.00380 -0.00316 -0.00695 4.70566 R16 4.76335 -0.00007 -0.00175 -0.00220 -0.00392 4.75943 R17 4.73695 -0.00014 -0.00249 -0.00171 -0.00422 4.73273 R18 4.92051 0.00009 0.00121 0.00086 0.00202 4.92253 R19 4.83507 -0.00019 0.00481 -0.00112 0.00365 4.83872 R20 4.58278 0.00004 -0.00194 -0.00004 -0.00200 4.58077 R21 4.59550 -0.00035 0.00841 -0.00303 0.00531 4.60081 R22 4.64650 -0.00027 0.00286 -0.00263 0.00022 4.64672 R23 4.59786 0.00017 0.00062 0.00146 0.00217 4.60002 R24 4.88075 0.00000 0.00563 0.00020 0.00584 4.88659 R25 4.85232 -0.00008 0.00094 -0.00077 0.00022 4.85254 R26 2.57053 0.00109 -0.00083 0.00047 -0.00037 2.57016 R27 2.57039 0.00149 -0.00203 0.00060 -0.00143 2.56895 R28 2.65331 -0.00039 0.00033 -0.00020 0.00013 2.65343 R29 2.05259 -0.00026 0.00025 -0.00013 0.00012 2.05271 R30 2.65401 -0.00054 0.00090 -0.00023 0.00067 2.65467 R31 2.05181 -0.00026 0.00025 -0.00015 0.00010 2.05191 R32 2.66023 0.00024 0.00011 0.00005 0.00016 2.66039 R33 2.05129 -0.00010 0.00006 -0.00003 0.00003 2.05131 R34 2.65967 0.00040 -0.00045 0.00011 -0.00033 2.65934 R35 2.05130 -0.00010 0.00006 -0.00004 0.00003 2.05133 R36 2.05405 -0.00028 0.00029 -0.00015 0.00015 2.05419 A1 1.44847 0.00009 0.00320 0.00128 0.00444 1.45291 A2 2.62928 0.00007 0.00077 0.00141 0.00154 2.63082 A3 1.33968 -0.00008 0.00000 -0.00120 -0.00121 1.33848 A4 2.05843 0.00005 0.01377 0.00315 0.01697 2.07541 A5 2.01960 -0.00008 0.00957 0.00065 0.01026 2.02986 A6 2.63733 -0.00004 -0.00364 -0.00174 -0.00567 2.63166 A7 1.39058 -0.00003 -0.00333 -0.00094 -0.00427 1.38631 A8 1.01132 -0.00006 0.00027 -0.00215 -0.00189 1.00943 A9 1.73200 0.00009 0.00118 0.00026 0.00142 1.73342 A10 1.67808 0.00002 -0.00011 -0.00090 -0.00101 1.67707 A11 1.53760 -0.00003 0.00133 -0.00119 0.00016 1.53776 A12 1.06105 -0.00004 0.00133 -0.00227 -0.00096 1.06009 A13 1.61024 0.00006 0.00373 0.00063 0.00432 1.61456 A14 2.20631 0.00000 0.00382 0.00077 0.00458 2.21089 A15 2.16669 0.00003 0.00169 -0.00041 0.00124 2.16793 A16 1.62621 0.00003 0.00455 0.00053 0.00507 1.63128 A17 1.05997 -0.00004 0.00169 -0.00197 -0.00030 1.05968 A18 1.55710 -0.00008 0.00175 -0.00130 0.00044 1.55754 A19 2.62584 0.00008 0.00102 0.00223 0.00324 2.62907 A20 2.01243 0.00002 -0.00057 0.00040 -0.00016 2.01227 A21 2.06244 0.00006 -0.00159 0.00216 0.00055 2.06299 A22 1.85412 -0.00004 -0.00356 -0.00109 -0.00465 1.84946 A23 1.89844 0.00008 -0.00054 0.00111 0.00054 1.89898 A24 2.11468 0.00001 -0.00263 -0.00036 -0.00297 2.11170 A25 2.11332 -0.00009 -0.00154 -0.00131 -0.00283 2.11049 A26 1.88293 -0.00012 -0.00174 -0.00090 -0.00264 1.88030 A27 1.53455 -0.00009 -0.00185 -0.00204 -0.00384 1.53071 A28 1.45799 -0.00014 -0.00451 -0.00279 -0.00725 1.45073 A29 2.26060 0.00016 0.00301 0.00321 0.00622 2.26682 A30 2.01048 0.00005 0.00154 0.00045 0.00200 2.01248 A31 2.01198 0.00010 -0.00008 0.00152 0.00140 2.01338 A32 1.63007 0.00008 0.00121 0.00011 0.00130 1.63137 A33 1.68549 0.00017 0.00514 0.00307 0.00819 1.69368 A34 2.06336 -0.00009 -0.00607 -0.00262 -0.00866 2.05470 A35 1.90033 -0.00011 -0.00303 -0.00262 -0.00563 1.89470 A36 1.89123 -0.00011 -0.00369 -0.00130 -0.00499 1.88625 A37 1.44523 -0.00018 -0.00387 -0.00312 -0.00698 1.43825 A38 1.54045 -0.00009 -0.00132 -0.00180 -0.00312 1.53733 A39 2.15971 0.00005 -0.00259 -0.00007 -0.00266 2.15705 A40 2.21383 0.00004 0.00126 0.00095 0.00216 2.21599 A41 1.99696 0.00005 0.00127 0.00151 0.00275 1.99971 A42 1.69432 0.00015 0.00320 0.00283 0.00597 1.70029 A43 1.64676 0.00010 0.00066 0.00047 0.00108 1.64784 A44 2.03181 0.00001 -0.00085 0.00011 -0.00076 2.03105 A45 2.59859 -0.00002 -0.00059 0.00128 0.00070 2.59929 A46 2.04862 0.00001 -0.00288 0.00131 -0.00155 2.04706 A47 1.92147 0.00004 -0.00070 0.00071 0.00001 1.92148 A48 1.82686 -0.00001 -0.00335 -0.00076 -0.00410 1.82276 A49 2.08453 0.00049 -0.00567 0.00002 -0.00565 2.07888 A50 2.12461 -0.00027 0.00495 0.00015 0.00510 2.12971 A51 2.07404 -0.00022 0.00072 -0.00017 0.00055 2.07459 A52 2.13454 -0.00014 -0.00013 -0.00005 -0.00018 2.13436 A53 2.03255 -0.00021 0.00090 -0.00048 0.00042 2.03298 A54 2.11609 0.00035 -0.00077 0.00053 -0.00024 2.11585 A55 2.13341 -0.00015 0.00003 -0.00006 -0.00003 2.13338 A56 2.03259 -0.00018 0.00131 -0.00027 0.00104 2.03363 A57 2.11718 0.00033 -0.00134 0.00033 -0.00101 2.11617 A58 2.07399 0.00028 -0.00046 0.00022 -0.00024 2.07374 A59 2.09111 -0.00018 0.00038 -0.00013 0.00026 2.09136 A60 2.11809 -0.00010 0.00008 -0.00009 -0.00001 2.11808 A61 2.07493 0.00023 -0.00047 0.00019 -0.00028 2.07464 A62 2.09047 -0.00014 0.00021 -0.00010 0.00011 2.09059 A63 2.11778 -0.00009 0.00026 -0.00009 0.00017 2.11795 A64 2.07547 0.00000 0.00032 -0.00013 0.00018 2.07565 A65 2.10407 0.00000 -0.00029 0.00002 -0.00027 2.10380 A66 2.10365 0.00000 -0.00003 0.00011 0.00008 2.10373 D1 -0.88806 0.00009 0.00219 0.00021 0.00236 -0.88570 D2 0.30727 0.00001 -0.00017 -0.00062 -0.00076 0.30650 D3 3.08578 -0.00001 -0.02975 -0.00640 -0.03648 3.04930 D4 -2.00207 -0.00009 -0.03211 -0.00722 -0.03960 -2.04168 D5 0.65814 0.00002 -0.00376 -0.00072 -0.00446 0.65368 D6 -0.56619 -0.00005 -0.00347 -0.00126 -0.00472 -0.57091 D7 -2.01732 0.00010 -0.00627 0.00064 -0.00578 -2.02310 D8 3.04153 0.00003 -0.00597 0.00010 -0.00603 3.03550 D9 -0.66423 0.00002 0.00176 -0.00014 0.00157 -0.66266 D10 0.45382 -0.00007 -0.00151 -0.00179 -0.00329 0.45054 D11 2.06332 0.00013 0.01289 0.00346 0.01643 2.07975 D12 -3.10181 0.00004 0.00961 0.00181 0.01157 -3.09024 D13 1.02194 0.00008 0.00225 0.00330 0.00550 1.02744 D14 -0.27258 0.00001 0.00350 0.00242 0.00594 -0.26664 D15 -3.08417 0.00000 0.03022 0.00637 0.03622 -3.04796 D16 1.90449 -0.00007 0.03147 0.00549 0.03666 1.94115 D17 -1.52449 0.00013 0.02962 0.00676 0.03648 -1.48801 D18 1.61195 0.00014 0.03010 0.00711 0.03732 1.64926 D19 -2.70723 -0.00010 0.00301 -0.00095 0.00203 -2.70520 D20 0.42921 -0.00010 0.00350 -0.00059 0.00287 0.43208 D21 2.56913 -0.00003 -0.00417 -0.00103 -0.00549 2.56365 D22 -0.57761 -0.00003 -0.00369 -0.00068 -0.00465 -0.58226 D23 1.56684 0.00004 -0.02266 -0.00252 -0.02497 1.54188 D24 -1.57990 0.00004 -0.02218 -0.00216 -0.02413 -1.60403 D25 -0.50119 -0.00001 -0.00142 -0.00003 -0.00145 -0.50264 D26 0.49923 -0.00004 0.00129 0.00005 0.00132 0.50055 D27 0.55503 -0.00011 -0.00131 -0.00232 -0.00363 0.55139 D28 -0.73273 -0.00007 -0.00594 -0.00246 -0.00840 -0.74113 D29 -0.08321 0.00011 -0.00200 -0.00016 -0.00218 -0.08539 D30 -1.22134 0.00005 0.00151 -0.00021 0.00129 -1.22004 D31 1.33469 0.00007 0.00214 0.00285 0.00499 1.33968 D32 0.14664 -0.00005 0.00455 0.00206 0.00661 0.15326 D33 -0.76484 -0.00003 0.00277 0.00136 0.00413 -0.76072 D34 0.33581 -0.00004 0.00009 0.00072 0.00081 0.33663 D35 0.24092 0.00001 0.00344 0.00201 0.00546 0.24638 D36 1.34158 0.00000 0.00076 0.00138 0.00214 1.34373 D37 1.62124 -0.00009 -0.00045 -0.00019 -0.00062 1.62062 D38 0.34435 0.00006 0.00470 0.00182 0.00650 0.35085 D39 0.94991 -0.00008 -0.00043 0.00128 0.00089 0.95079 D40 -0.32698 0.00006 0.00471 0.00329 0.00800 -0.31898 D41 -1.72178 -0.00004 -0.00163 -0.00199 -0.00356 -1.72534 D42 -0.20813 0.00009 0.00106 0.00179 0.00285 -0.20528 D43 -1.02538 -0.00006 -0.00132 -0.00314 -0.00441 -1.02980 D44 0.48827 0.00007 0.00136 0.00064 0.00199 0.49027 D45 -0.23915 0.00000 -0.00310 -0.00180 -0.00489 -0.24404 D46 -1.37449 -0.00002 -0.00140 -0.00189 -0.00329 -1.37778 D47 0.73312 0.00003 -0.00394 -0.00215 -0.00609 0.72703 D48 -0.40222 0.00001 -0.00224 -0.00224 -0.00449 -0.40671 D49 0.71858 -0.00002 -0.00356 -0.00263 -0.00620 0.71237 D50 -0.43361 -0.00002 -0.00256 -0.00254 -0.00510 -0.43871 D51 -0.24188 -0.00001 -0.00341 -0.00202 -0.00543 -0.24731 D52 -1.39406 -0.00002 -0.00241 -0.00193 -0.00433 -1.39839 D53 -1.68773 0.00006 0.00219 0.00220 0.00440 -1.68333 D54 -0.49238 0.00015 0.00484 0.00386 0.00871 -0.48367 D55 -0.73556 0.00000 0.00211 -0.00020 0.00190 -0.73366 D56 0.45978 0.00009 0.00476 0.00146 0.00621 0.46599 D57 1.80472 -0.00003 0.00397 0.00142 0.00544 1.81016 D58 0.79167 0.00012 0.00769 0.00427 0.01193 0.80360 D59 0.72977 -0.00005 -0.00075 0.00059 -0.00010 0.72967 D60 -0.28327 0.00010 0.00297 0.00345 0.00639 -0.27688 D61 0.23804 0.00000 0.00317 0.00184 0.00501 0.24305 D62 1.34350 -0.00005 0.00081 0.00057 0.00140 1.34490 D63 -0.76409 -0.00003 0.00090 0.00100 0.00190 -0.76219 D64 0.34137 -0.00008 -0.00146 -0.00027 -0.00171 0.33966 D65 -0.89229 -0.00013 0.00237 0.00010 0.00245 -0.88984 D66 0.03505 -0.00014 0.00017 -0.00089 -0.00069 0.03436 D67 0.05112 -0.00001 0.00116 0.00176 0.00288 0.05400 D68 0.97846 -0.00001 -0.00104 0.00077 -0.00026 0.97820 D69 2.10916 0.00012 0.00130 0.00265 0.00397 2.11313 D70 0.90191 -0.00007 -0.00343 -0.00089 -0.00432 0.89759 D71 0.15929 0.00008 0.00268 0.00045 0.00313 0.16242 D72 -1.04796 -0.00011 -0.00205 -0.00309 -0.00516 -1.05312 D73 -0.09444 -0.00011 -0.00669 -0.00344 -0.01011 -0.10455 D74 0.97322 0.00000 -0.00456 -0.00197 -0.00652 0.96671 D75 -1.08058 -0.00008 -0.00364 -0.00213 -0.00578 -1.08636 D76 -0.01292 0.00002 -0.00151 -0.00066 -0.00219 -0.01511 D77 -1.05311 0.00004 0.00019 0.00088 0.00108 -1.05203 D78 0.03622 0.00004 0.00152 0.00097 0.00248 0.03870 D79 0.01307 -0.00002 0.00153 0.00065 0.00220 0.01527 D80 1.10240 -0.00002 0.00286 0.00074 0.00360 1.10600 D81 1.11463 0.00003 0.00156 0.00106 0.00263 1.11726 D82 0.04148 0.00007 0.00213 0.00133 0.00346 0.04495 D83 0.01293 -0.00002 0.00153 0.00065 0.00220 0.01513 D84 -1.06021 0.00001 0.00211 0.00091 0.00303 -1.05718 D85 -0.14593 -0.00012 -0.00312 -0.00315 -0.00624 -0.15216 D86 0.94968 -0.00002 -0.00317 -0.00190 -0.00505 0.94462 D87 -1.10851 -0.00008 -0.00145 -0.00191 -0.00336 -1.11187 D88 -0.01291 0.00002 -0.00150 -0.00065 -0.00217 -0.01508 D89 -2.07070 -0.00002 0.00153 -0.00130 0.00018 -2.07052 D90 -0.02663 0.00004 0.00255 0.00289 0.00540 -0.02123 D91 -1.08388 -0.00013 -0.00343 -0.00405 -0.00748 -1.09137 D92 0.96018 -0.00006 -0.00241 0.00015 -0.00226 0.95792 D93 0.83004 0.00008 -0.00734 -0.00321 -0.01056 0.81947 D94 -0.04089 0.00004 -0.00233 -0.00212 -0.00447 -0.04536 D95 -0.16760 0.00000 -0.00563 -0.00302 -0.00864 -0.17624 D96 -1.03853 -0.00005 -0.00062 -0.00193 -0.00255 -1.04108 D97 3.13671 0.00001 0.00048 0.00033 0.00081 3.13752 D98 -0.00466 0.00001 0.00051 0.00039 0.00090 -0.00376 D99 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D100 -3.14125 0.00000 0.00003 0.00005 0.00008 -3.14117 D101 -3.13655 -0.00001 -0.00048 -0.00041 -0.00089 -3.13745 D102 0.00512 -0.00001 -0.00054 -0.00038 -0.00092 0.00419 D103 -0.00008 0.00000 -0.00002 -0.00006 -0.00008 -0.00016 D104 3.14159 0.00000 -0.00008 -0.00002 -0.00011 3.14148 D105 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D106 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D107 3.14129 0.00000 -0.00003 0.00002 -0.00001 3.14128 D108 -0.00027 0.00000 -0.00003 -0.00001 -0.00004 -0.00032 D109 -0.00001 0.00000 0.00003 0.00006 0.00009 0.00009 D110 -3.14145 0.00000 0.00002 0.00006 0.00008 -3.14136 D111 3.14151 0.00000 0.00010 0.00002 0.00012 -3.14156 D112 0.00007 0.00000 0.00010 0.00002 0.00011 0.00018 D113 -0.00003 0.00000 0.00001 -0.00008 -0.00006 -0.00009 D114 -3.14141 -0.00001 0.00008 -0.00010 -0.00002 -3.14142 D115 3.14154 0.00000 0.00002 -0.00005 -0.00003 3.14151 D116 0.00016 -0.00001 0.00008 -0.00007 0.00001 0.00017 D117 0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00004 D118 3.14144 0.00000 -0.00010 0.00003 -0.00007 3.14137 D119 3.14150 0.00000 -0.00002 0.00001 -0.00001 3.14149 D120 -0.00031 0.00000 -0.00009 0.00004 -0.00006 -0.00036 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.063327 0.001800 NO RMS Displacement 0.014208 0.001200 NO Predicted change in Energy=-2.268436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:19:21 2008, MaxMem= 1009254400 cpu: 11.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.905712 -0.045717 0.024060 2 29 0 -1.321047 0.050432 6.056365 3 29 0 2.237723 -0.037706 4.238561 4 29 0 -2.014623 0.014746 3.715256 5 29 0 0.072337 -1.269846 4.219672 6 29 0 1.578913 -1.291973 2.094772 7 29 0 -0.821539 -1.086468 1.827240 8 29 0 -0.923104 1.369460 1.894105 9 29 0 1.489291 1.140825 2.125495 10 29 0 0.085751 1.259800 4.272536 11 7 0 0.376693 -0.021981 -1.954714 12 6 0 1.353719 -0.000569 -2.900630 13 6 0 -0.922855 -0.031934 -2.353625 14 6 0 1.066905 0.011746 -4.275105 15 1 0 2.377969 0.006336 -2.538965 16 6 0 -1.290586 -0.020664 -3.709386 17 1 0 -1.671291 -0.049138 -1.567137 18 6 0 -0.279105 0.001581 -4.687547 19 1 0 1.878426 0.028787 -4.995847 20 1 0 -2.340958 -0.029043 -3.983232 21 1 0 -0.533021 0.010523 -5.744469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.430894 0.000000 3 Cu 4.419992 3.997127 0.000000 4 Cu 4.707116 2.441949 4.284746 0.000000 5 Cu 4.449288 2.656707 2.491469 2.502002 0.000000 6 Cu 2.508825 5.089797 2.569639 4.152949 2.604891 7 Cu 2.705183 4.407669 4.034037 2.490126 2.560542 8 Cu 2.973947 4.384358 4.179403 2.518581 3.655830 9 Cu 2.482836 4.953654 2.532614 4.009090 3.493518 10 Cu 4.519542 2.573655 2.513098 2.504455 2.530234 11 N 2.048407 8.189319 6.466864 6.153722 6.306571 12 C 2.959149 9.347980 7.193809 7.424009 7.345182 13 C 2.999539 8.419815 7.310691 6.166478 6.762475 14 C 4.302570 10.603918 8.593938 8.563976 8.648287 15 H 2.956239 9.357583 6.779120 7.642657 7.254223 16 C 4.331625 9.766057 8.695925 7.459945 8.141743 17 H 3.028673 7.632192 6.999046 5.293923 6.165835 18 C 4.858525 10.794427 9.274231 8.580168 9.004364 19 H 5.113824 11.506020 9.241634 9.541454 9.480200 20 H 5.157474 10.091583 9.410753 7.705526 8.640094 21 H 5.945507 11.827183 10.360514 9.575049 10.064289 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424041 0.000000 8 Cu 3.658357 2.458936 0.000000 9 Cu 2.434643 3.223310 2.434227 0.000000 10 Cu 3.672021 3.508223 2.585874 2.567852 0.000000 11 N 4.410958 4.107562 4.294065 4.386126 6.364453 12 C 5.164541 5.316359 5.481823 5.155880 7.392604 13 C 5.256879 4.312997 4.472932 5.220760 6.825825 14 C 6.522053 6.481582 6.622890 6.513134 8.693818 15 H 4.878076 5.522211 5.692741 4.882009 7.295340 16 C 6.598371 5.657753 5.785033 6.566781 8.200303 17 H 5.051538 3.649647 3.814761 5.004080 6.237171 18 C 7.150200 6.627256 6.753071 7.130403 9.055348 19 H 7.218795 7.422137 7.557606 7.218142 9.520084 20 H 7.341833 6.098226 6.205580 7.304516 8.701020 21 H 8.222559 7.656201 7.768314 8.203882 10.113554 11 12 13 14 15 11 N 0.000000 12 C 1.360072 0.000000 13 C 1.359431 2.341578 0.000000 14 C 2.421104 1.404135 2.766430 0.000000 15 H 2.085007 1.086249 3.306244 2.175569 0.000000 16 C 2.420474 2.765292 1.404792 2.424634 3.850832 17 H 2.084513 3.306244 1.085826 3.851560 4.164617 18 C 2.810516 2.420577 2.421306 1.407819 3.417085 19 H 3.392089 2.160119 3.851259 1.085508 2.507252 20 H 3.391248 3.850127 2.160242 3.420582 4.935122 21 H 3.897548 3.412819 3.413443 2.172279 4.330027 16 17 18 19 20 16 C 0.000000 17 H 2.176001 0.000000 18 C 1.407262 3.417267 0.000000 19 H 3.420536 4.935850 2.179618 0.000000 20 H 1.085516 2.507264 2.179044 4.339578 0.000000 21 H 2.171737 4.330049 1.087032 2.525045 2.524313 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2890224 0.0960017 0.0862196 Leave Link 202 at Wed Jul 30 01:19:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3676.8285804719 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:19:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6789 LenP2D= 26356. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 01:20:03 2008, MaxMem= 1009254400 cpu: 31.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 01:20:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2352.37127795383 Leave Link 401 at Wed Jul 30 01:20:41 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07789988963 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07789988963 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.49D-04 MaxDP=3.98D-03 OVMax= 4.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -2210.07812090668 Delta-E= -0.000221017052 Rises=F Damp=T DIIS: error= 6.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07812090668 IErMin= 2 ErrMin= 6.00D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+01 0.200D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.29D-03 DE=-2.21D-04 OVMax= 1.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.46D-05 CP: 1.00D+00 2.08D+00 E= -2210.07833257281 Delta-E= -0.000211666132 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07833257281 IErMin= 3 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 7.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.772D+00 0.148D+01 0.296D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.770D+00 0.147D+01 0.297D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=1.35D-03 DE=-2.12D-04 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 2.13D+00 3.53D-01 E= -2210.07836473086 Delta-E= -0.000032158051 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07836473086 IErMin= 4 ErrMin= 4.26D-05 ErrMax= 4.26D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D+00 0.790D+00 0.188D+00 0.437D+00 Coeff: -0.415D+00 0.790D+00 0.188D+00 0.437D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.03D-06 MaxDP=1.79D-04 DE=-3.22D-05 OVMax= 4.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.75D-06 CP: 1.00D+00 2.14D+00 3.98D-01 6.85D-01 E= -2210.07836560558 Delta-E= -0.000000874716 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07836560558 IErMin= 5 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-01 0.178D+00 0.581D-01 0.337D+00 0.521D+00 Coeff: -0.945D-01 0.178D+00 0.581D-01 0.337D+00 0.521D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=9.25D-05 DE=-8.75D-07 OVMax= 3.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.34D-06 CP: 1.00D+00 2.14D+00 3.97D-01 7.46D-01 7.25D-01 E= -2210.07836575778 Delta-E= -0.000000152203 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07836575778 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.419D-01 0.401D-03 0.165D+00 0.430D+00 0.425D+00 Coeff: 0.212D-01-0.419D-01 0.401D-03 0.165D+00 0.430D+00 0.425D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=4.03D-05 DE=-1.52D-07 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 2.14D+00 4.00D-01 7.85D-01 8.43D-01 CP: 5.71D-01 E= -2210.07836586185 Delta-E= -0.000000104070 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07836586185 IErMin= 7 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 9.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01-0.428D-01-0.434D-02 0.898D-01 0.257D+00 0.296D+00 Coeff-Com: 0.382D+00 Coeff: 0.220D-01-0.428D-01-0.434D-02 0.898D-01 0.257D+00 0.296D+00 Coeff: 0.382D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=1.74D-05 DE=-1.04D-07 OVMax= 5.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 2.14D+00 4.01D-01 8.02D-01 8.52D-01 CP: 5.75D-01 7.60D-01 E= -2210.07836586954 Delta-E= -0.000000007685 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07836586954 IErMin= 8 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.194D-01-0.374D-02 0.105D-01 0.394D-01 0.764D-01 Coeff-Com: 0.270D+00 0.616D+00 Coeff: 0.101D-01-0.194D-01-0.374D-02 0.105D-01 0.394D-01 0.764D-01 Coeff: 0.270D+00 0.616D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=7.85D-06 DE=-7.69D-09 OVMax= 5.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 2.14D+00 4.03D-01 8.13D-01 8.55D-01 CP: 5.97D-01 8.61D-01 9.80D-01 E= -2210.07836587122 Delta-E= -0.000000001684 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07836587122 IErMin= 9 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.534D-02-0.174D-02-0.935D-02-0.226D-01-0.382D-02 Coeff-Com: 0.124D+00 0.415D+00 0.501D+00 Coeff: 0.285D-02-0.534D-02-0.174D-02-0.935D-02-0.226D-01-0.382D-02 Coeff: 0.124D+00 0.415D+00 0.501D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.62D-06 DE=-1.68D-09 OVMax= 2.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 2.14D+00 4.03D-01 8.14D-01 8.64D-01 CP: 6.13D-01 9.01D-01 1.07D+00 8.92D-01 E= -2210.07836587164 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07836587164 IErMin=10 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.751D-03-0.442D-03-0.961D-02-0.277D-01-0.226D-01 Coeff-Com: 0.302D-01 0.159D+00 0.409D+00 0.462D+00 Coeff: -0.341D-03 0.751D-03-0.442D-03-0.961D-02-0.277D-01-0.226D-01 Coeff: 0.302D-01 0.159D+00 0.409D+00 0.462D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.59D-06 DE=-4.17D-10 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 1.00D+00 2.14D+00 4.03D-01 8.14D-01 8.68D-01 CP: 6.19D-01 9.38D-01 1.10D+00 1.00D+00 6.54D-01 E= -2210.07836587173 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07836587173 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-03 0.176D-02 0.723D-04-0.403D-02-0.135D-01-0.141D-01 Coeff-Com: -0.816D-02 0.872D-02 0.154D+00 0.322D+00 0.554D+00 Coeff: -0.899D-03 0.176D-02 0.723D-04-0.403D-02-0.135D-01-0.141D-01 Coeff: -0.816D-02 0.872D-02 0.154D+00 0.322D+00 0.554D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=1.03D-06 DE=-9.19D-11 OVMax= 7.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 2.14D+00 4.03D-01 8.15D-01 8.68D-01 CP: 6.19D-01 9.53D-01 1.14D+00 1.01D+00 7.61D-01 CP: 8.04D-01 E= -2210.07836587177 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07836587177 IErMin=12 ErrMin= 9.41D-08 ErrMax= 9.41D-08 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.974D-03 0.119D-03-0.935D-03-0.420D-02-0.536D-02 Coeff-Com: -0.104D-01-0.205D-01 0.340D-01 0.126D+00 0.357D+00 0.524D+00 Coeff: -0.503D-03 0.974D-03 0.119D-03-0.935D-03-0.420D-02-0.536D-02 Coeff: -0.104D-01-0.205D-01 0.340D-01 0.126D+00 0.357D+00 0.524D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.46D-07 DE=-3.64D-11 OVMax= 2.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 2.14D+00 4.03D-01 8.15D-01 8.68D-01 CP: 6.20D-01 9.56D-01 1.14D+00 1.04D+00 7.66D-01 CP: 8.63D-01 7.87D-01 E= -2210.07836587174 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07836587177 IErMin=13 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 8.54D-13 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.363D-03 0.756D-04 0.892D-04-0.338D-03-0.988D-03 Coeff-Com: -0.601D-02-0.173D-01-0.724D-02 0.266D-01 0.153D+00 0.390D+00 Coeff-Com: 0.463D+00 Coeff: -0.190D-03 0.363D-03 0.756D-04 0.892D-04-0.338D-03-0.988D-03 Coeff: -0.601D-02-0.173D-01-0.724D-02 0.266D-01 0.153D+00 0.390D+00 Coeff: 0.463D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.86D-07 DE= 3.09D-11 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -2210.07836587 A.U. after 13 cycles Convg = 0.8207D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521109699802D+03 PE=-1.273716411112D+04 EE= 5.329147464972D+03 Leave Link 502 at Wed Jul 30 01:29:13 2008, MaxMem= 1009254400 cpu: 1988.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6789 LenP2D= 26356. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 01:29:34 2008, MaxMem= 1009254400 cpu: 40.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:29:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 01:32:23 2008, MaxMem= 1009254400 cpu: 586.4 (Enter /share/apps//g03/l716.exe) Dipole =-1.57419640D-03-7.36668872D-03-3.54881851D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000335652 -0.000532659 0.000020709 2 29 0.000271045 0.000142960 0.000038603 3 29 -0.000213171 0.000024604 -0.000084353 4 29 -0.000106966 -0.000348035 0.000144748 5 29 -0.000281503 -0.000050835 -0.000311659 6 29 0.000698290 0.000298589 0.000061176 7 29 0.000487807 0.000986146 0.000030299 8 29 -0.000518267 0.000262686 0.000138839 9 29 -0.000192503 -0.001048586 0.000213643 10 29 -0.000101780 0.000140429 -0.000240176 11 7 0.001502787 0.000125775 0.001788662 12 6 0.001336612 0.000017781 -0.002001499 13 6 -0.002835505 0.000010891 -0.001157152 14 6 -0.000062979 0.000002115 0.000686499 15 1 -0.000393738 -0.000000797 0.000207683 16 6 0.000171633 -0.000009891 0.000985450 17 1 0.000449719 -0.000003655 0.000016349 18 6 0.000007288 -0.000006487 -0.001026249 19 1 -0.000054462 -0.000006450 0.000110499 20 1 0.000106606 -0.000011491 0.000054591 21 1 0.000064738 0.000006909 0.000323338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835505 RMS 0.000666792 Leave Link 716 at Wed Jul 30 01:32:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001913156 RMS 0.000209385 Search for a local minimum. Step number 37 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 Trust test= 1.48D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00361 0.00957 0.01514 0.01561 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02177 0.02209 0.02350 0.03047 0.03241 Eigenvalues --- 0.03839 0.04782 0.05672 0.06120 0.06860 Eigenvalues --- 0.07396 0.07475 0.07644 0.07856 0.08124 Eigenvalues --- 0.08346 0.08872 0.09320 0.09448 0.09895 Eigenvalues --- 0.10402 0.10756 0.11128 0.12038 0.12226 Eigenvalues --- 0.12573 0.13642 0.16000 0.16001 0.16022 Eigenvalues --- 0.16138 0.18121 0.22004 0.22935 0.23200 Eigenvalues --- 0.25962 0.33179 0.33638 0.33968 0.34034 Eigenvalues --- 0.36570 0.41033 0.44556 0.45673 0.46194 Eigenvalues --- 0.55174 0.985981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.20179433D-05. Quartic linear search produced a step of 0.88662. Iteration 1 RMS(Cart)= 0.01508636 RMS(Int)= 0.00016515 Iteration 2 RMS(Cart)= 0.00016537 RMS(Int)= 0.00010859 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74099 -0.00005 -0.00572 -0.00092 -0.00660 4.73440 R2 5.11206 -0.00027 -0.01964 -0.00875 -0.02835 5.08371 R3 5.61995 0.00027 0.01282 0.00378 0.01654 5.63649 R4 4.69188 -0.00009 -0.00515 -0.00042 -0.00556 4.68633 R5 3.87093 -0.00006 0.00062 0.00088 0.00150 3.87243 R6 7.55348 -0.00005 0.00747 -0.01724 -0.00975 7.54373 R7 4.61461 -0.00003 0.00161 0.00313 0.00477 4.61939 R8 5.02045 0.00000 0.00246 -0.00313 -0.00071 5.01974 R9 4.86350 -0.00005 -0.00226 -0.00536 -0.00763 4.85588 R10 4.70819 -0.00011 -0.00402 -0.00224 -0.00621 4.70198 R11 4.85591 -0.00011 -0.00551 -0.00156 -0.00710 4.84881 R12 4.78595 -0.00017 -0.00700 -0.00239 -0.00936 4.77658 R13 4.74907 0.00004 -0.00301 -0.00123 -0.00428 4.74478 R14 4.72810 0.00001 -0.00803 -0.00173 -0.00980 4.71830 R15 4.70566 -0.00003 -0.00616 -0.00031 -0.00646 4.69919 R16 4.75943 0.00002 -0.00348 -0.00028 -0.00373 4.75570 R17 4.73273 -0.00002 -0.00374 -0.00049 -0.00424 4.72849 R18 4.92253 0.00010 0.00179 0.00051 0.00222 4.92475 R19 4.83872 -0.00014 0.00324 -0.00027 0.00293 4.84165 R20 4.58077 0.00006 -0.00178 0.00021 -0.00162 4.57916 R21 4.60081 -0.00035 0.00471 -0.00168 0.00294 4.60375 R22 4.64672 -0.00023 0.00019 -0.00162 -0.00142 4.64530 R23 4.60002 0.00012 0.00192 0.00148 0.00353 4.60355 R24 4.88659 0.00002 0.00518 -0.00006 0.00512 4.89171 R25 4.85254 -0.00008 0.00020 -0.00064 -0.00037 4.85216 R26 2.57016 0.00131 -0.00033 0.00090 0.00057 2.57074 R27 2.56895 0.00191 -0.00127 0.00139 0.00012 2.56907 R28 2.65343 -0.00047 0.00011 -0.00040 -0.00029 2.65315 R29 2.05271 -0.00030 0.00011 -0.00027 -0.00016 2.05255 R30 2.65467 -0.00071 0.00059 -0.00061 -0.00002 2.65465 R31 2.05191 -0.00030 0.00009 -0.00026 -0.00017 2.05175 R32 2.66039 0.00027 0.00014 0.00008 0.00023 2.66062 R33 2.05131 -0.00011 0.00002 -0.00007 -0.00004 2.05127 R34 2.65934 0.00051 -0.00030 0.00033 0.00003 2.65937 R35 2.05133 -0.00012 0.00002 -0.00007 -0.00005 2.05128 R36 2.05419 -0.00033 0.00013 -0.00032 -0.00019 2.05401 A1 1.45291 0.00005 0.00394 0.00126 0.00513 1.45804 A2 2.63082 0.00007 0.00137 0.00158 0.00203 2.63286 A3 1.33848 -0.00013 -0.00107 -0.00084 -0.00192 1.33656 A4 2.07541 0.00007 0.01505 0.00523 0.02033 2.09574 A5 2.02986 -0.00005 0.00909 0.00239 0.01155 2.04141 A6 2.63166 0.00000 -0.00503 -0.00190 -0.00722 2.62445 A7 1.38631 0.00002 -0.00378 0.00100 -0.00279 1.38352 A8 1.00943 -0.00002 -0.00167 0.00324 0.00155 1.01098 A9 1.73342 0.00006 0.00126 0.00285 0.00408 1.73750 A10 1.67707 -0.00002 -0.00089 0.00176 0.00088 1.67795 A11 1.53776 -0.00006 0.00014 0.00075 0.00090 1.53866 A12 1.06009 -0.00001 -0.00085 0.00287 0.00200 1.06209 A13 1.61456 0.00004 0.00383 0.00237 0.00616 1.62072 A14 2.21089 -0.00003 0.00406 -0.00092 0.00311 2.21399 A15 2.16793 0.00000 0.00110 -0.00145 -0.00039 2.16754 A16 1.63128 0.00000 0.00450 0.00192 0.00642 1.63770 A17 1.05968 -0.00002 -0.00026 0.00272 0.00244 1.06211 A18 1.55754 -0.00010 0.00039 0.00028 0.00065 1.55819 A19 2.62907 0.00003 0.00287 -0.00212 0.00072 2.62979 A20 2.01227 0.00000 -0.00015 0.00132 0.00117 2.01344 A21 2.06299 0.00004 0.00049 -0.00223 -0.00176 2.06124 A22 1.84946 -0.00005 -0.00413 -0.00168 -0.00582 1.84365 A23 1.89898 0.00007 0.00048 0.00038 0.00082 1.89981 A24 2.11170 0.00004 -0.00263 0.00007 -0.00254 2.10917 A25 2.11049 -0.00007 -0.00251 -0.00093 -0.00342 2.10707 A26 1.88030 -0.00010 -0.00234 -0.00206 -0.00438 1.87591 A27 1.53071 -0.00007 -0.00340 0.00003 -0.00330 1.52741 A28 1.45073 -0.00015 -0.00643 -0.00241 -0.00877 1.44197 A29 2.26682 0.00018 0.00552 0.00248 0.00802 2.27484 A30 2.01248 0.00009 0.00177 0.00193 0.00372 2.01619 A31 2.01338 0.00011 0.00124 0.00007 0.00125 2.01463 A32 1.63137 0.00010 0.00115 0.00189 0.00303 1.63440 A33 1.69368 0.00016 0.00726 0.00265 0.00989 1.70357 A34 2.05470 -0.00006 -0.00768 -0.00234 -0.00997 2.04472 A35 1.89470 -0.00007 -0.00499 -0.00061 -0.00557 1.88913 A36 1.88625 -0.00010 -0.00442 -0.00211 -0.00653 1.87971 A37 1.43825 -0.00018 -0.00618 -0.00263 -0.00879 1.42945 A38 1.53733 -0.00007 -0.00277 0.00044 -0.00234 1.53499 A39 2.15705 0.00008 -0.00235 0.00022 -0.00212 2.15493 A40 2.21599 0.00008 0.00191 0.00103 0.00288 2.21887 A41 1.99971 0.00008 0.00244 -0.00013 0.00225 2.00196 A42 1.70029 0.00017 0.00530 0.00237 0.00759 1.70788 A43 1.64784 0.00013 0.00095 0.00234 0.00322 1.65106 A44 2.03105 0.00000 -0.00067 0.00153 0.00084 2.03189 A45 2.59929 -0.00006 0.00062 -0.00287 -0.00222 2.59707 A46 2.04706 0.00000 -0.00138 -0.00298 -0.00434 2.04272 A47 1.92148 0.00004 0.00001 -0.00003 -0.00001 1.92146 A48 1.82276 -0.00002 -0.00363 -0.00135 -0.00496 1.81780 A49 2.07888 0.00075 -0.00501 0.00160 -0.00340 2.07548 A50 2.12971 -0.00044 0.00452 -0.00114 0.00338 2.13308 A51 2.07459 -0.00032 0.00049 -0.00046 0.00003 2.07462 A52 2.13436 -0.00015 -0.00016 -0.00005 -0.00021 2.13415 A53 2.03298 -0.00026 0.00037 -0.00093 -0.00056 2.03242 A54 2.11585 0.00041 -0.00021 0.00098 0.00077 2.11662 A55 2.13338 -0.00016 -0.00003 -0.00001 -0.00003 2.13335 A56 2.03363 -0.00027 0.00092 -0.00097 -0.00004 2.03359 A57 2.11617 0.00042 -0.00090 0.00098 0.00008 2.11625 A58 2.07374 0.00035 -0.00022 0.00045 0.00024 2.07398 A59 2.09136 -0.00022 0.00023 -0.00028 -0.00006 2.09131 A60 2.11808 -0.00012 -0.00001 -0.00017 -0.00018 2.11790 A61 2.07464 0.00027 -0.00025 0.00035 0.00010 2.07474 A62 2.09059 -0.00016 0.00010 -0.00016 -0.00005 2.09054 A63 2.11795 -0.00011 0.00015 -0.00019 -0.00004 2.11791 A64 2.07565 0.00001 0.00016 -0.00029 -0.00012 2.07553 A65 2.10380 0.00001 -0.00024 0.00017 -0.00007 2.10373 A66 2.10373 -0.00001 0.00007 0.00012 0.00019 2.10392 D1 -0.88570 0.00009 0.00209 0.00308 0.00512 -0.88058 D2 0.30650 0.00004 -0.00068 0.00222 0.00157 0.30807 D3 3.04930 -0.00001 -0.03234 -0.00864 -0.04146 3.00784 D4 -2.04168 -0.00005 -0.03511 -0.00950 -0.04501 -2.08669 D5 0.65368 0.00007 -0.00396 -0.00084 -0.00477 0.64891 D6 -0.57091 -0.00007 -0.00418 -0.00226 -0.00644 -0.57735 D7 -2.02310 0.00013 -0.00512 -0.00077 -0.00608 -2.02917 D8 3.03550 0.00000 -0.00534 -0.00220 -0.00775 3.02775 D9 -0.66266 -0.00002 0.00139 0.00002 0.00134 -0.66132 D10 0.45054 -0.00007 -0.00292 -0.00060 -0.00348 0.44705 D11 2.07975 0.00008 0.01457 0.00558 0.02019 2.09994 D12 -3.09024 0.00004 0.01026 0.00496 0.01537 -3.07487 D13 1.02744 0.00010 0.00487 -0.00013 0.00468 1.03213 D14 -0.26664 -0.00004 0.00526 -0.00083 0.00445 -0.26219 D15 -3.04796 0.00000 0.03211 0.00818 0.03976 -3.00820 D16 1.94115 -0.00014 0.03250 0.00748 0.03952 1.98067 D17 -1.48801 0.00011 0.03234 0.01143 0.04393 -1.44408 D18 1.64926 0.00011 0.03309 0.01186 0.04510 1.69437 D19 -2.70520 -0.00010 0.00180 0.00023 0.00195 -2.70325 D20 0.43208 -0.00010 0.00255 0.00066 0.00312 0.43520 D21 2.56365 -0.00003 -0.00486 -0.00169 -0.00692 2.55673 D22 -0.58226 -0.00003 -0.00412 -0.00126 -0.00575 -0.58801 D23 1.54188 0.00007 -0.02214 -0.00666 -0.02850 1.51338 D24 -1.60403 0.00007 -0.02139 -0.00623 -0.02733 -1.63136 D25 -0.50264 0.00001 -0.00129 -0.00016 -0.00145 -0.50410 D26 0.50055 -0.00005 0.00117 0.00017 0.00133 0.50188 D27 0.55139 -0.00014 -0.00322 -0.00279 -0.00603 0.54537 D28 -0.74113 -0.00004 -0.00745 -0.00106 -0.00850 -0.74963 D29 -0.08539 0.00010 -0.00193 0.00790 0.00595 -0.07944 D30 -1.22004 0.00008 0.00115 0.00491 0.00605 -1.21399 D31 1.33968 0.00004 0.00442 -0.00266 0.00176 1.34144 D32 0.15326 -0.00004 0.00586 -0.00630 -0.00043 0.15283 D33 -0.76072 -0.00005 0.00366 -0.00173 0.00194 -0.75878 D34 0.33663 -0.00006 0.00072 -0.00242 -0.00170 0.33493 D35 0.24638 -0.00002 0.00484 -0.00096 0.00390 0.25028 D36 1.34373 -0.00003 0.00190 -0.00165 0.00026 1.34399 D37 1.62062 -0.00009 -0.00055 -0.00162 -0.00213 1.61850 D38 0.35085 0.00004 0.00576 0.00198 0.00771 0.35856 D39 0.95079 -0.00009 0.00079 -0.00349 -0.00266 0.94813 D40 -0.31898 0.00004 0.00709 0.00010 0.00717 -0.31180 D41 -1.72534 -0.00007 -0.00315 -0.00030 -0.00337 -1.72871 D42 -0.20528 0.00010 0.00253 0.00080 0.00332 -0.20196 D43 -1.02980 -0.00007 -0.00391 0.00177 -0.00207 -1.03186 D44 0.49027 0.00010 0.00177 0.00287 0.00462 0.49489 D45 -0.24404 0.00002 -0.00433 0.00110 -0.00324 -0.24728 D46 -1.37778 0.00000 -0.00292 0.00159 -0.00132 -1.37910 D47 0.72703 0.00005 -0.00540 0.00140 -0.00400 0.72302 D48 -0.40671 0.00003 -0.00398 0.00190 -0.00209 -0.40880 D49 0.71237 0.00001 -0.00550 0.00095 -0.00457 0.70780 D50 -0.43871 0.00000 -0.00452 0.00130 -0.00321 -0.44192 D51 -0.24731 0.00002 -0.00482 0.00098 -0.00385 -0.25116 D52 -1.39839 0.00001 -0.00383 0.00133 -0.00249 -1.40088 D53 -1.68333 0.00005 0.00390 0.00337 0.00729 -1.67604 D54 -0.48367 0.00019 0.00772 0.00512 0.01287 -0.47081 D55 -0.73366 -0.00003 0.00168 0.00186 0.00353 -0.73013 D56 0.46599 0.00010 0.00551 0.00361 0.00910 0.47510 D57 1.81016 -0.00002 0.00483 -0.00088 0.00401 1.81417 D58 0.80360 0.00009 0.01058 0.00092 0.01144 0.81504 D59 0.72967 -0.00003 -0.00009 -0.00152 -0.00153 0.72815 D60 -0.27688 0.00008 0.00566 0.00028 0.00591 -0.27098 D61 0.24305 -0.00003 0.00444 -0.00110 0.00335 0.24640 D62 1.34490 -0.00008 0.00124 -0.00218 -0.00089 1.34401 D63 -0.76219 -0.00005 0.00168 -0.00207 -0.00038 -0.76257 D64 0.33966 -0.00010 -0.00151 -0.00315 -0.00462 0.33504 D65 -0.88984 -0.00015 0.00217 -0.00856 -0.00642 -0.89626 D66 0.03436 -0.00013 -0.00061 -0.00779 -0.00837 0.02598 D67 0.05400 -0.00005 0.00256 -0.00314 -0.00063 0.05337 D68 0.97820 -0.00004 -0.00023 -0.00238 -0.00259 0.97562 D69 2.11313 0.00009 0.00352 -0.00177 0.00178 2.11491 D70 0.89759 -0.00010 -0.00383 -0.00529 -0.00914 0.88846 D71 0.16242 0.00011 0.00277 0.00379 0.00658 0.16899 D72 -1.05312 -0.00009 -0.00458 0.00027 -0.00434 -1.05746 D73 -0.10455 -0.00011 -0.00896 -0.00262 -0.01154 -0.11609 D74 0.96671 0.00000 -0.00578 -0.00118 -0.00693 0.95977 D75 -1.08636 -0.00009 -0.00512 -0.00203 -0.00717 -1.09353 D76 -0.01511 0.00002 -0.00194 -0.00059 -0.00257 -0.01767 D77 -1.05203 0.00003 0.00095 0.00080 0.00176 -1.05027 D78 0.03870 0.00005 0.00220 0.00100 0.00317 0.04187 D79 0.01527 -0.00002 0.00195 0.00059 0.00257 0.01784 D80 1.10600 0.00000 0.00320 0.00078 0.00398 1.10998 D81 1.11726 0.00003 0.00233 0.00094 0.00330 1.12056 D82 0.04495 0.00006 0.00307 0.00141 0.00450 0.04944 D83 0.01513 -0.00002 0.00195 0.00058 0.00257 0.01770 D84 -1.05718 0.00001 0.00269 0.00106 0.00377 -1.05342 D85 -0.15216 -0.00013 -0.00553 -0.00211 -0.00759 -0.15975 D86 0.94462 -0.00001 -0.00448 -0.00088 -0.00534 0.93928 D87 -1.11187 -0.00009 -0.00298 -0.00181 -0.00479 -1.11666 D88 -0.01508 0.00002 -0.00192 -0.00059 -0.00254 -0.01762 D89 -2.07052 0.00000 0.00016 0.00321 0.00330 -2.06723 D90 -0.02123 0.00002 0.00479 -0.00105 0.00368 -0.01755 D91 -1.09137 -0.00010 -0.00663 0.00093 -0.00572 -1.09708 D92 0.95792 -0.00008 -0.00200 -0.00333 -0.00533 0.95259 D93 0.81947 0.00011 -0.00937 0.00634 -0.00304 0.81643 D94 -0.04536 0.00009 -0.00396 0.00271 -0.00127 -0.04663 D95 -0.17624 -0.00002 -0.00766 0.00472 -0.00294 -0.17918 D96 -1.04108 -0.00004 -0.00226 0.00109 -0.00117 -1.04225 D97 3.13752 0.00000 0.00072 0.00047 0.00118 3.13871 D98 -0.00376 0.00000 0.00080 0.00039 0.00118 -0.00257 D99 0.00011 0.00000 -0.00001 0.00006 0.00005 0.00015 D100 -3.14117 0.00000 0.00007 -0.00003 0.00004 -3.14113 D101 -3.13745 -0.00001 -0.00079 -0.00044 -0.00124 -3.13868 D102 0.00419 -0.00001 -0.00082 -0.00051 -0.00133 0.00286 D103 -0.00016 0.00000 -0.00007 -0.00001 -0.00008 -0.00024 D104 3.14148 0.00000 -0.00009 -0.00008 -0.00017 3.14131 D105 0.00002 0.00000 0.00007 -0.00005 0.00002 0.00003 D106 -3.14158 0.00000 0.00005 -0.00001 0.00004 -3.14154 D107 3.14128 0.00000 -0.00001 0.00003 0.00002 3.14130 D108 -0.00032 0.00000 -0.00004 0.00008 0.00004 -0.00027 D109 0.00009 0.00000 0.00008 -0.00004 0.00004 0.00013 D110 -3.14136 0.00000 0.00007 -0.00004 0.00003 -3.14133 D111 -3.14156 0.00000 0.00011 0.00004 0.00015 -3.14141 D112 0.00018 0.00000 0.00010 0.00003 0.00013 0.00031 D113 -0.00009 0.00000 -0.00005 0.00000 -0.00005 -0.00014 D114 -3.14142 -0.00001 -0.00001 -0.00007 -0.00008 -3.14150 D115 3.14151 0.00000 -0.00003 -0.00004 -0.00007 3.14143 D116 0.00017 -0.00001 0.00001 -0.00011 -0.00010 0.00007 D117 0.00004 0.00000 -0.00002 0.00004 0.00002 0.00006 D118 3.14137 0.00001 -0.00006 0.00011 0.00005 3.14142 D119 3.14149 0.00000 -0.00001 0.00004 0.00004 3.14152 D120 -0.00036 0.00001 -0.00005 0.00012 0.00007 -0.00030 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.072373 0.001800 NO RMS Displacement 0.015068 0.001200 NO Predicted change in Energy=-2.590717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:32:46 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.870556 -0.054857 0.027018 2 29 0 -1.282749 0.052432 6.080834 3 29 0 2.246609 -0.029346 4.217299 4 29 0 -2.002304 0.006790 3.745108 5 29 0 0.088993 -1.268542 4.228958 6 29 0 1.574537 -1.293357 2.087899 7 29 0 -0.827037 -1.082354 1.843473 8 29 0 -0.946862 1.371919 1.913233 9 29 0 1.469751 1.140430 2.115592 10 29 0 0.094637 1.262665 4.280532 11 7 0 0.358302 -0.027011 -1.956931 12 6 0 1.346814 -0.006075 -2.891289 13 6 0 -0.936491 -0.032368 -2.371307 14 6 0 1.076190 0.010376 -4.268845 15 1 0 2.366403 -0.002959 -2.516887 16 6 0 -1.287987 -0.016740 -3.731312 17 1 0 -1.694179 -0.049520 -1.593847 18 6 0 -0.264933 0.005047 -4.697398 19 1 0 1.896167 0.026822 -4.979931 20 1 0 -2.335027 -0.021497 -4.017619 21 1 0 -0.506079 0.017343 -5.757173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.426267 0.000000 3 Cu 4.410513 3.991969 0.000000 4 Cu 4.699076 2.444475 4.275223 0.000000 5 Cu 4.442991 2.656330 2.488182 2.496819 0.000000 6 Cu 2.505334 5.091047 2.565882 4.150965 2.606068 7 Cu 2.690182 4.410288 4.023826 2.486705 2.562093 8 Cu 2.982701 4.384377 4.179775 2.516606 3.661641 9 Cu 2.479897 4.948044 2.527659 3.999454 3.489407 10 Cu 4.519988 2.569619 2.510832 2.502212 2.531739 11 N 2.049203 8.203963 6.456533 6.171454 6.314994 12 C 2.957316 9.349706 7.165346 7.433607 7.339881 13 C 3.002979 8.459655 7.317230 6.208705 6.792881 14 C 4.301277 10.615188 8.566569 8.584904 8.650021 15 H 2.951561 9.340246 6.735303 7.635331 7.231510 16 C 4.334259 9.812391 8.699077 7.510503 8.174900 17 H 3.033990 7.686377 7.021370 5.348136 6.210538 18 C 4.859324 10.826286 9.261795 8.619418 9.023698 19 H 5.111564 11.508548 9.204075 9.556400 9.473515 20 H 5.161004 10.153398 9.423657 7.769905 8.685449 21 H 5.946192 11.863508 10.347442 9.619362 10.086150 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423185 0.000000 8 Cu 3.673099 2.458187 0.000000 9 Cu 2.436199 3.207812 2.436094 0.000000 10 Cu 3.678449 3.505404 2.588583 2.567654 0.000000 11 N 4.409479 4.118476 4.317247 4.379917 6.374851 12 C 5.147938 5.319960 5.499386 5.137941 7.390038 13 C 5.270661 4.344976 4.508814 5.224721 6.854728 14 C 6.508169 6.494364 6.645647 6.495610 8.696179 15 H 4.847292 5.511433 5.700349 4.855016 7.277887 16 C 6.609615 5.694404 5.822854 6.567377 8.230320 17 H 5.078079 3.692405 3.857277 5.018603 6.279333 18 C 7.149109 6.654426 6.784822 7.121450 9.072713 19 H 7.197259 7.430004 7.576794 7.195026 9.514672 20 H 7.360684 6.144253 6.248488 7.310450 8.741375 21 H 8.221438 7.686492 7.801556 8.194245 10.132482 11 12 13 14 15 11 N 0.000000 12 C 1.360375 0.000000 13 C 1.359495 2.341913 0.000000 14 C 2.421097 1.403984 2.766472 0.000000 15 H 2.084850 1.086162 3.306232 2.175819 0.000000 16 C 2.420496 2.765489 1.404780 2.424667 3.850920 17 H 2.084470 3.306490 1.085738 3.851511 4.164432 18 C 2.810625 2.420720 2.421382 1.407940 3.417400 19 H 3.392117 2.159930 3.851283 1.085485 2.507707 20 H 3.391237 3.850300 2.160177 3.420604 4.935179 21 H 3.897558 3.412778 3.413475 2.172266 4.330245 16 17 18 19 20 16 C 0.000000 17 H 2.175964 0.000000 18 C 1.407280 3.417272 0.000000 19 H 3.420495 4.935785 2.179599 0.000000 20 H 1.085489 2.507217 2.179012 4.339514 0.000000 21 H 2.171785 4.330049 1.086934 2.524873 2.524402 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2905778 0.0957013 0.0861074 Leave Link 202 at Wed Jul 30 01:32:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3677.3476351737 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:33:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6782 LenP2D= 26340. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 01:33:26 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 01:33:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2352.95002783959 Leave Link 401 at Wed Jul 30 01:34:01 2008, MaxMem= 1009254400 cpu: 51.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07788565300 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07788565300 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.77D-04 MaxDP=5.14D-03 OVMax= 5.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2210.07813079950 Delta-E= -0.000245146506 Rises=F Damp=T DIIS: error= 6.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07813079950 IErMin= 2 ErrMin= 6.05D-04 ErrMax= 6.05D-04 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.994D+00 0.199D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.47D-03 DE=-2.45D-04 OVMax= 2.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.02D-05 CP: 1.00D+00 2.07D+00 E= -2210.07836397824 Delta-E= -0.000233178740 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07836397824 IErMin= 3 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: -0.770D+00 0.147D+01 0.296D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.768D+00 0.147D+01 0.298D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=1.55D-03 DE=-2.33D-04 OVMax= 1.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 2.13D+00 3.61D-01 E= -2210.07840254556 Delta-E= -0.000038567314 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07840254556 IErMin= 4 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 5.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D+00 0.783D+00 0.188D+00 0.441D+00 Coeff: -0.411D+00 0.783D+00 0.188D+00 0.441D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.06D-04 DE=-3.86D-05 OVMax= 5.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 1.00D+00 2.13D+00 4.01D-01 6.94D-01 E= -2210.07840353285 Delta-E= -0.000000987289 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07840353285 IErMin= 5 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-01 0.182D+00 0.601D-01 0.353D+00 0.502D+00 Coeff: -0.966D-01 0.182D+00 0.601D-01 0.353D+00 0.502D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=1.08D-04 DE=-9.87D-07 OVMax= 4.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 2.13D+00 4.06D-01 7.72D-01 7.07D-01 E= -2210.07840377192 Delta-E= -0.000000239069 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07840377192 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01-0.487D-01-0.131D-03 0.176D+00 0.410D+00 0.438D+00 Coeff: 0.247D-01-0.487D-01-0.131D-03 0.176D+00 0.410D+00 0.438D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.55D-05 DE=-2.39D-07 OVMax= 1.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 2.14D+00 4.08D-01 8.13D-01 8.31D-01 CP: 6.23D-01 E= -2210.07840389199 Delta-E= -0.000000120071 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07840389199 IErMin= 7 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01-0.492D-01-0.545D-02 0.916D-01 0.237D+00 0.299D+00 Coeff-Com: 0.402D+00 Coeff: 0.253D-01-0.492D-01-0.545D-02 0.916D-01 0.237D+00 0.299D+00 Coeff: 0.402D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=2.23D-05 DE=-1.20D-07 OVMax= 7.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-07 CP: 1.00D+00 2.14D+00 4.10D-01 8.34D-01 8.43D-01 CP: 6.22D-01 7.81D-01 E= -2210.07840390198 Delta-E= -0.000000009992 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07840390198 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 9.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.226D-01-0.452D-02 0.784D-02 0.309D-01 0.692D-01 Coeff-Com: 0.290D+00 0.618D+00 Coeff: 0.118D-01-0.226D-01-0.452D-02 0.784D-02 0.309D-01 0.692D-01 Coeff: 0.290D+00 0.618D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=1.06D-05 DE=-9.99D-09 OVMax= 7.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 1.00D+00 2.14D+00 4.12D-01 8.46D-01 8.53D-01 CP: 6.44D-01 9.15D-01 9.86D-01 E= -2210.07840390471 Delta-E= -0.000000002732 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07840390471 IErMin= 9 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.540D-02-0.190D-02-0.115D-01-0.265D-01-0.112D-01 Coeff-Com: 0.122D+00 0.401D+00 0.530D+00 Coeff: 0.290D-02-0.540D-02-0.190D-02-0.115D-01-0.265D-01-0.112D-01 Coeff: 0.122D+00 0.401D+00 0.530D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.23D-06 DE=-2.73D-09 OVMax= 3.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 2.14D+00 4.12D-01 8.48D-01 8.62D-01 CP: 6.64D-01 9.56D-01 1.08D+00 9.10D-01 E= -2210.07840390530 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07840390530 IErMin=10 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03 0.132D-02-0.385D-03-0.102D-01-0.274D-01-0.250D-01 Coeff-Com: 0.201D-01 0.146D+00 0.437D+00 0.459D+00 Coeff: -0.631D-03 0.132D-02-0.385D-03-0.102D-01-0.274D-01-0.250D-01 Coeff: 0.201D-01 0.146D+00 0.437D+00 0.459D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.17D-06 DE=-5.87D-10 OVMax= 1.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.35D-08 CP: 1.00D+00 2.14D+00 4.12D-01 8.49D-01 8.66D-01 CP: 6.72D-01 9.91D-01 1.11D+00 1.02D+00 6.61D-01 E= -2210.07840390545 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07840390545 IErMin=11 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.203D-02 0.126D-03-0.419D-02-0.126D-01-0.143D-01 Coeff-Com: -0.130D-01 0.105D-01 0.182D+00 0.323D+00 0.528D+00 Coeff: -0.104D-02 0.203D-02 0.126D-03-0.419D-02-0.126D-01-0.143D-01 Coeff: -0.130D-01 0.105D-01 0.182D+00 0.323D+00 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=9.05D-07 DE=-1.50D-10 OVMax= 8.29D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 2.14D+00 4.12D-01 8.50D-01 8.67D-01 CP: 6.71D-01 1.00D+00 1.14D+00 1.02D+00 7.46D-01 CP: 7.40D-01 E= -2210.07840390553 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07840390553 IErMin=12 ErrMin= 9.88D-08 ErrMax= 9.88D-08 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-03 0.109D-02 0.148D-03-0.106D-02-0.390D-02-0.539D-02 Coeff-Com: -0.121D-01-0.172D-01 0.497D-01 0.129D+00 0.343D+00 0.517D+00 Coeff: -0.563D-03 0.109D-02 0.148D-03-0.106D-02-0.390D-02-0.539D-02 Coeff: -0.121D-01-0.172D-01 0.497D-01 0.129D+00 0.343D+00 0.517D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.18D-07 DE=-8.64D-11 OVMax= 2.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.14D+00 4.12D-01 8.50D-01 8.67D-01 CP: 6.72D-01 1.01D+00 1.15D+00 1.05D+00 7.46D-01 CP: 8.10D-01 7.74D-01 E= -2210.07840390549 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07840390553 IErMin=13 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.395D-03 0.846D-04 0.417D-04-0.329D-03-0.934D-03 Coeff-Com: -0.645D-02-0.154D-01-0.113D-02 0.308D-01 0.148D+00 0.378D+00 Coeff-Com: 0.467D+00 Coeff: -0.207D-03 0.395D-03 0.846D-04 0.417D-04-0.329D-03-0.934D-03 Coeff: -0.645D-02-0.154D-01-0.113D-02 0.308D-01 0.148D+00 0.378D+00 Coeff: 0.467D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.18D-07 DE= 4.00D-11 OVMax= 1.16D-06 SCF Done: E(RB+HF-LYP) = -2210.07840391 A.U. after 13 cycles Convg = 0.9122D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521101359731D+03 PE=-1.273818981966D+04 EE= 5.329662420853D+03 Leave Link 502 at Wed Jul 30 01:42:50 2008, MaxMem= 1009254400 cpu: 2047.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6782 LenP2D= 26340. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 01:43:12 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:43:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 01:45:59 2008, MaxMem= 1009254400 cpu: 579.5 (Enter /share/apps//g03/l716.exe) Dipole = 1.89501072D-03-4.61266761D-03-3.56559192D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000147291 -0.000465097 -0.000641877 2 29 0.000183034 0.000184553 0.000006672 3 29 0.000201078 -0.000001721 0.000180225 4 29 -0.000512842 -0.000321583 0.000370173 5 29 -0.000221345 -0.000240167 -0.000315401 6 29 0.000701285 0.000178349 0.000156648 7 29 0.000506037 0.000899018 0.000031270 8 29 -0.000400687 0.000383393 0.000140884 9 29 -0.000394635 -0.000990496 0.000289574 10 29 -0.000131270 0.000262154 -0.000262641 11 7 0.001453336 0.000116047 0.001669246 12 6 0.001051390 0.000011568 -0.001752039 13 6 -0.002569106 0.000011770 -0.001120915 14 6 -0.000106409 -0.000001759 0.000571582 15 1 -0.000320745 0.000002919 0.000177317 16 6 0.000141130 -0.000013183 0.000920098 17 1 0.000395336 -0.000001391 0.000052400 18 6 0.000088978 -0.000001748 -0.000872275 19 1 -0.000038129 -0.000003859 0.000090517 20 1 0.000082598 -0.000012773 0.000041291 21 1 0.000038258 0.000004006 0.000267250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569106 RMS 0.000618739 Leave Link 716 at Wed Jul 30 01:46:17 2008, MaxMem= 1009254400 cpu: 13.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001760061 RMS 0.000196786 Search for a local minimum. Step number 38 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 Trust test= 1.47D+00 RLast= 1.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00348 0.00879 0.01391 0.01772 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02177 0.02209 0.02350 0.03044 0.03114 Eigenvalues --- 0.03830 0.04568 0.05671 0.06126 0.06832 Eigenvalues --- 0.07389 0.07545 0.07660 0.07853 0.08123 Eigenvalues --- 0.08465 0.08771 0.09342 0.09446 0.09898 Eigenvalues --- 0.10502 0.10755 0.11283 0.12013 0.12243 Eigenvalues --- 0.12593 0.13949 0.16000 0.16001 0.16039 Eigenvalues --- 0.16137 0.17871 0.21964 0.22242 0.23244 Eigenvalues --- 0.25382 0.33178 0.33638 0.33968 0.34033 Eigenvalues --- 0.36606 0.41034 0.44456 0.45647 0.46148 Eigenvalues --- 0.55137 0.842021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.49287433D-05. Quartic linear search produced a step of 0.93742. Iteration 1 RMS(Cart)= 0.01312064 RMS(Int)= 0.00017154 Iteration 2 RMS(Cart)= 0.00015642 RMS(Int)= 0.00013073 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73440 0.00016 -0.00618 -0.00084 -0.00699 4.72740 R2 5.08371 -0.00014 -0.02657 -0.00674 -0.03325 5.05046 R3 5.63649 0.00037 0.01551 0.00918 0.02460 5.66109 R4 4.68633 0.00008 -0.00521 -0.00135 -0.00655 4.67978 R5 3.87243 -0.00010 0.00141 -0.00105 0.00036 3.87280 R6 7.54373 0.00003 -0.00914 -0.00265 -0.01175 7.53197 R7 4.61939 -0.00007 0.00447 0.00335 0.00784 4.62723 R8 5.01974 0.00004 -0.00067 -0.00293 -0.00364 5.01610 R9 4.85588 -0.00006 -0.00715 -0.00660 -0.01374 4.84213 R10 4.70198 -0.00001 -0.00582 -0.00043 -0.00620 4.69578 R11 4.84881 0.00000 -0.00666 -0.00117 -0.00786 4.84095 R12 4.77658 -0.00003 -0.00878 -0.00202 -0.01076 4.76582 R13 4.74478 0.00017 -0.00401 0.00084 -0.00323 4.74156 R14 4.71830 0.00014 -0.00918 -0.00051 -0.00977 4.70853 R15 4.69919 0.00010 -0.00606 -0.00048 -0.00653 4.69266 R16 4.75570 0.00014 -0.00350 -0.00008 -0.00355 4.75215 R17 4.72849 0.00006 -0.00397 0.00055 -0.00344 4.72505 R18 4.92475 0.00011 0.00208 0.00149 0.00346 4.92821 R19 4.84165 -0.00010 0.00275 -0.00237 0.00036 4.84201 R20 4.57916 0.00007 -0.00152 0.00042 -0.00118 4.57798 R21 4.60375 -0.00033 0.00276 -0.00452 -0.00184 4.60191 R22 4.64530 -0.00020 -0.00133 -0.00246 -0.00373 4.64157 R23 4.60355 0.00006 0.00331 0.00104 0.00451 4.60806 R24 4.89171 0.00003 0.00480 -0.00116 0.00365 4.89536 R25 4.85216 -0.00009 -0.00035 -0.00121 -0.00148 4.85068 R26 2.57074 0.00110 0.00054 0.00069 0.00123 2.57197 R27 2.56907 0.00176 0.00011 0.00126 0.00137 2.57045 R28 2.65315 -0.00040 -0.00027 -0.00030 -0.00057 2.65258 R29 2.05255 -0.00024 -0.00015 -0.00020 -0.00035 2.05220 R30 2.65465 -0.00067 -0.00002 -0.00057 -0.00059 2.65406 R31 2.05175 -0.00024 -0.00016 -0.00022 -0.00037 2.05137 R32 2.66062 0.00019 0.00021 -0.00001 0.00021 2.66083 R33 2.05127 -0.00009 -0.00004 -0.00005 -0.00009 2.05118 R34 2.65937 0.00046 0.00003 0.00029 0.00032 2.65970 R35 2.05128 -0.00009 -0.00005 -0.00005 -0.00010 2.05118 R36 2.05401 -0.00027 -0.00017 -0.00024 -0.00041 2.05359 A1 1.45804 0.00000 0.00481 0.00073 0.00545 1.46350 A2 2.63286 0.00007 0.00191 0.00275 0.00355 2.63641 A3 1.33656 -0.00018 -0.00180 -0.00246 -0.00429 1.33226 A4 2.09574 0.00008 0.01906 0.00096 0.02003 2.11577 A5 2.04141 -0.00002 0.01083 -0.00229 0.00861 2.05001 A6 2.62445 0.00004 -0.00676 -0.00174 -0.00869 2.61576 A7 1.38352 0.00006 -0.00262 0.00135 -0.00129 1.38222 A8 1.01098 0.00000 0.00145 -0.00079 0.00065 1.01163 A9 1.73750 0.00004 0.00382 0.00085 0.00463 1.74213 A10 1.67795 -0.00006 0.00083 -0.00092 -0.00007 1.67788 A11 1.53866 -0.00011 0.00085 -0.00218 -0.00132 1.53734 A12 1.06209 -0.00002 0.00187 -0.00200 -0.00015 1.06194 A13 1.62072 0.00000 0.00577 0.00017 0.00589 1.62661 A14 2.21399 -0.00006 0.00291 -0.00171 0.00115 2.21514 A15 2.16754 -0.00003 -0.00036 -0.00268 -0.00307 2.16447 A16 1.63770 -0.00003 0.00602 -0.00039 0.00565 1.64335 A17 1.06211 -0.00003 0.00228 -0.00195 0.00033 1.06244 A18 1.55819 -0.00013 0.00061 -0.00253 -0.00193 1.55625 A19 2.62979 0.00000 0.00067 0.00123 0.00184 2.63163 A20 2.01344 -0.00002 0.00110 0.00132 0.00241 2.01585 A21 2.06124 0.00006 -0.00165 0.00234 0.00067 2.06191 A22 1.84365 -0.00003 -0.00545 -0.00075 -0.00621 1.83743 A23 1.89981 0.00008 0.00077 0.00178 0.00250 1.90230 A24 2.10917 0.00007 -0.00238 0.00047 -0.00188 2.10729 A25 2.10707 -0.00005 -0.00320 -0.00161 -0.00476 2.10231 A26 1.87591 -0.00008 -0.00411 -0.00135 -0.00544 1.87047 A27 1.52741 -0.00007 -0.00309 -0.00209 -0.00511 1.52231 A28 1.44197 -0.00017 -0.00822 -0.00346 -0.01159 1.43038 A29 2.27484 0.00020 0.00752 0.00424 0.01180 2.28663 A30 2.01619 0.00012 0.00348 0.00170 0.00519 2.02139 A31 2.01463 0.00012 0.00117 0.00237 0.00344 2.01807 A32 1.63440 0.00010 0.00284 0.00057 0.00337 1.63777 A33 1.70357 0.00016 0.00927 0.00349 0.01273 1.71631 A34 2.04472 -0.00003 -0.00935 -0.00220 -0.01149 2.03323 A35 1.88913 -0.00003 -0.00523 -0.00191 -0.00710 1.88203 A36 1.87971 -0.00008 -0.00613 -0.00103 -0.00717 1.87254 A37 1.42945 -0.00019 -0.00824 -0.00392 -0.01214 1.41731 A38 1.53499 -0.00006 -0.00220 -0.00174 -0.00395 1.53104 A39 2.15493 0.00012 -0.00199 0.00104 -0.00094 2.15399 A40 2.21887 0.00012 0.00270 0.00152 0.00416 2.22303 A41 2.00196 0.00011 0.00211 0.00176 0.00379 2.00575 A42 1.70788 0.00019 0.00711 0.00386 0.01088 1.71876 A43 1.65106 0.00014 0.00302 0.00139 0.00431 1.65537 A44 2.03189 0.00001 0.00079 0.00140 0.00217 2.03406 A45 2.59707 -0.00007 -0.00208 0.00040 -0.00165 2.59542 A46 2.04272 0.00002 -0.00407 0.00148 -0.00258 2.04014 A47 1.92146 0.00005 -0.00001 0.00140 0.00139 1.92285 A48 1.81780 -0.00002 -0.00465 -0.00052 -0.00517 1.81263 A49 2.07548 0.00084 -0.00319 0.00195 -0.00124 2.07425 A50 2.13308 -0.00053 0.00317 -0.00154 0.00163 2.13471 A51 2.07462 -0.00031 0.00003 -0.00042 -0.00039 2.07423 A52 2.13415 -0.00011 -0.00019 0.00001 -0.00019 2.13397 A53 2.03242 -0.00023 -0.00052 -0.00075 -0.00127 2.03114 A54 2.11662 0.00034 0.00072 0.00074 0.00146 2.11808 A55 2.13335 -0.00013 -0.00003 -0.00004 -0.00007 2.13328 A56 2.03359 -0.00027 -0.00004 -0.00081 -0.00085 2.03274 A57 2.11625 0.00039 0.00007 0.00084 0.00092 2.11717 A58 2.07398 0.00030 0.00022 0.00036 0.00058 2.07456 A59 2.09131 -0.00020 -0.00005 -0.00026 -0.00031 2.09100 A60 2.11790 -0.00011 -0.00017 -0.00010 -0.00027 2.11763 A61 2.07474 0.00023 0.00009 0.00033 0.00042 2.07516 A62 2.09054 -0.00013 -0.00005 -0.00015 -0.00020 2.09034 A63 2.11791 -0.00010 -0.00004 -0.00018 -0.00022 2.11769 A64 2.07553 0.00001 -0.00011 -0.00024 -0.00035 2.07518 A65 2.10373 0.00002 -0.00006 0.00016 0.00010 2.10383 A66 2.10392 -0.00003 0.00018 0.00008 0.00025 2.10418 D1 -0.88058 0.00008 0.00480 0.00124 0.00598 -0.87459 D2 0.30807 0.00006 0.00147 0.00061 0.00210 0.31017 D3 3.00784 0.00000 -0.03887 0.00074 -0.03872 2.96912 D4 -2.08669 -0.00001 -0.04220 0.00010 -0.04261 -2.12930 D5 0.64891 0.00011 -0.00447 0.00102 -0.00340 0.64551 D6 -0.57735 -0.00007 -0.00604 -0.00138 -0.00744 -0.58479 D7 -2.02917 0.00016 -0.00570 0.00472 -0.00115 -2.03033 D8 3.02775 -0.00002 -0.00727 0.00232 -0.00519 3.02256 D9 -0.66132 -0.00005 0.00126 -0.00157 -0.00040 -0.66172 D10 0.44705 -0.00007 -0.00326 -0.00229 -0.00550 0.44155 D11 2.09994 0.00004 0.01893 0.00108 0.01997 2.11991 D12 -3.07487 0.00001 0.01441 0.00037 0.01487 -3.06001 D13 1.03213 0.00013 0.00439 0.00326 0.00759 1.03972 D14 -0.26219 -0.00007 0.00417 0.00114 0.00534 -0.25685 D15 -3.00820 -0.00001 0.03727 -0.00151 0.03509 -2.97311 D16 1.98067 -0.00021 0.03705 -0.00363 0.03284 2.01351 D17 -1.44408 0.00007 0.04118 0.00129 0.04269 -1.40139 D18 1.69437 0.00007 0.04228 0.00161 0.04410 1.73847 D19 -2.70325 -0.00011 0.00182 -0.00245 -0.00080 -2.70405 D20 0.43520 -0.00011 0.00292 -0.00213 0.00061 0.43581 D21 2.55673 -0.00003 -0.00649 -0.00059 -0.00747 2.54926 D22 -0.58801 -0.00003 -0.00539 -0.00028 -0.00606 -0.59407 D23 1.51338 0.00011 -0.02672 0.00451 -0.02185 1.49152 D24 -1.63136 0.00011 -0.02562 0.00483 -0.02044 -1.65180 D25 -0.50410 0.00002 -0.00136 0.00046 -0.00090 -0.50500 D26 0.50188 -0.00006 0.00125 -0.00036 0.00087 0.50275 D27 0.54537 -0.00017 -0.00565 -0.00429 -0.00995 0.53542 D28 -0.74963 -0.00002 -0.00797 -0.00116 -0.00910 -0.75872 D29 -0.07944 0.00009 0.00558 0.00415 0.00974 -0.06970 D30 -1.21399 0.00010 0.00567 0.00185 0.00754 -1.20645 D31 1.34144 0.00005 0.00165 0.00162 0.00327 1.34471 D32 0.15283 -0.00001 -0.00040 -0.00152 -0.00191 0.15092 D33 -0.75878 -0.00007 0.00182 -0.00008 0.00175 -0.75703 D34 0.33493 -0.00006 -0.00159 -0.00006 -0.00165 0.33328 D35 0.25028 -0.00006 0.00365 0.00052 0.00419 0.25447 D36 1.34399 -0.00005 0.00025 0.00053 0.00079 1.34478 D37 1.61850 -0.00009 -0.00199 -0.00104 -0.00297 1.61552 D38 0.35856 0.00002 0.00723 0.00156 0.00875 0.36730 D39 0.94813 -0.00008 -0.00249 -0.00001 -0.00244 0.94569 D40 -0.31180 0.00004 0.00673 0.00259 0.00928 -0.30253 D41 -1.72871 -0.00010 -0.00316 -0.00235 -0.00542 -1.73413 D42 -0.20196 0.00012 0.00311 0.00247 0.00558 -0.19638 D43 -1.03186 -0.00011 -0.00194 -0.00283 -0.00470 -1.03656 D44 0.49489 0.00011 0.00433 0.00198 0.00630 0.50119 D45 -0.24728 0.00006 -0.00303 -0.00033 -0.00337 -0.25064 D46 -1.37910 0.00001 -0.00124 -0.00119 -0.00244 -1.38154 D47 0.72302 0.00008 -0.00375 -0.00063 -0.00440 0.71863 D48 -0.40880 0.00003 -0.00196 -0.00150 -0.00347 -0.41227 D49 0.70780 0.00004 -0.00428 -0.00159 -0.00591 0.70190 D50 -0.44192 0.00001 -0.00301 -0.00219 -0.00520 -0.44712 D51 -0.25116 0.00005 -0.00361 -0.00053 -0.00415 -0.25531 D52 -1.40088 0.00003 -0.00233 -0.00112 -0.00345 -1.40433 D53 -1.67604 0.00003 0.00683 0.00294 0.00977 -1.66626 D54 -0.47081 0.00022 0.01206 0.00634 0.01842 -0.45239 D55 -0.73013 -0.00007 0.00331 -0.00141 0.00188 -0.72825 D56 0.47510 0.00011 0.00853 0.00199 0.01052 0.48562 D57 1.81417 -0.00002 0.00376 0.00032 0.00413 1.81829 D58 0.81504 0.00006 0.01072 0.00269 0.01330 0.82834 D59 0.72815 0.00000 -0.00143 0.00124 -0.00009 0.72806 D60 -0.27098 0.00007 0.00554 0.00361 0.00909 -0.26189 D61 0.24640 -0.00007 0.00314 0.00032 0.00348 0.24988 D62 1.34401 -0.00009 -0.00084 -0.00036 -0.00114 1.34287 D63 -0.76257 -0.00007 -0.00036 -0.00012 -0.00047 -0.76305 D64 0.33504 -0.00010 -0.00434 -0.00081 -0.00510 0.32994 D65 -0.89626 -0.00014 -0.00601 -0.00454 -0.01060 -0.90685 D66 0.02598 -0.00013 -0.00785 -0.00496 -0.01278 0.01320 D67 0.05337 -0.00007 -0.00059 0.00052 -0.00011 0.05326 D68 0.97562 -0.00006 -0.00243 0.00010 -0.00229 0.97332 D69 2.11491 0.00008 0.00166 0.00139 0.00310 2.11800 D70 0.88846 -0.00011 -0.00857 -0.00285 -0.01146 0.87699 D71 0.16899 0.00011 0.00617 0.00121 0.00742 0.17642 D72 -1.05746 -0.00008 -0.00406 -0.00303 -0.00714 -1.06459 D73 -0.11609 -0.00011 -0.01081 -0.00337 -0.01414 -0.13023 D74 0.95977 0.00001 -0.00650 -0.00160 -0.00806 0.95171 D75 -1.09353 -0.00009 -0.00672 -0.00245 -0.00921 -1.10274 D76 -0.01767 0.00002 -0.00241 -0.00068 -0.00313 -0.02081 D77 -1.05027 0.00002 0.00165 0.00133 0.00297 -1.04730 D78 0.04187 0.00005 0.00297 0.00131 0.00427 0.04613 D79 0.01784 -0.00002 0.00241 0.00067 0.00312 0.02097 D80 1.10998 0.00001 0.00373 0.00066 0.00441 1.11439 D81 1.12056 0.00002 0.00310 0.00140 0.00453 1.12509 D82 0.04944 0.00005 0.00421 0.00156 0.00579 0.05523 D83 0.01770 -0.00002 0.00241 0.00066 0.00311 0.02082 D84 -1.05342 0.00001 0.00353 0.00082 0.00438 -1.04904 D85 -0.15975 -0.00013 -0.00712 -0.00416 -0.01122 -0.17097 D86 0.93928 0.00000 -0.00501 -0.00198 -0.00696 0.93232 D87 -1.11666 -0.00011 -0.00449 -0.00285 -0.00736 -1.12401 D88 -0.01762 0.00002 -0.00238 -0.00068 -0.00310 -0.02072 D89 -2.06723 0.00000 0.00309 -0.00022 0.00276 -2.06447 D90 -0.01755 0.00002 0.00345 0.00261 0.00599 -0.01156 D91 -1.09708 -0.00009 -0.00536 -0.00334 -0.00874 -1.10582 D92 0.95259 -0.00007 -0.00500 -0.00051 -0.00551 0.94709 D93 0.81643 0.00012 -0.00285 0.00110 -0.00176 0.81467 D94 -0.04663 0.00011 -0.00119 -0.00083 -0.00205 -0.04868 D95 -0.17918 -0.00005 -0.00275 -0.00018 -0.00292 -0.18211 D96 -1.04225 -0.00006 -0.00110 -0.00210 -0.00321 -1.04546 D97 3.13871 0.00000 0.00111 0.00031 0.00141 3.14012 D98 -0.00257 0.00000 0.00111 0.00031 0.00142 -0.00115 D99 0.00015 0.00000 0.00004 0.00000 0.00004 0.00020 D100 -3.14113 0.00000 0.00004 0.00001 0.00005 -3.14108 D101 -3.13868 0.00000 -0.00116 -0.00036 -0.00152 -3.14020 D102 0.00286 0.00000 -0.00125 -0.00032 -0.00157 0.00129 D103 -0.00024 0.00000 -0.00007 -0.00003 -0.00010 -0.00034 D104 3.14131 0.00000 -0.00016 0.00001 -0.00016 3.14115 D105 0.00003 0.00000 0.00002 0.00004 0.00006 0.00009 D106 -3.14154 0.00000 0.00004 0.00003 0.00007 -3.14147 D107 3.14130 0.00000 0.00002 0.00004 0.00005 3.14135 D108 -0.00027 0.00000 0.00004 0.00002 0.00006 -0.00021 D109 0.00013 0.00000 0.00004 0.00002 0.00006 0.00019 D110 -3.14133 0.00000 0.00003 0.00001 0.00004 -3.14130 D111 -3.14141 0.00000 0.00014 -0.00002 0.00011 -3.14130 D112 0.00031 0.00000 0.00012 -0.00003 0.00009 0.00040 D113 -0.00014 0.00000 -0.00005 -0.00005 -0.00010 -0.00024 D114 -3.14150 0.00000 -0.00007 -0.00010 -0.00017 3.14151 D115 3.14143 0.00000 -0.00007 -0.00004 -0.00011 3.14132 D116 0.00007 -0.00001 -0.00010 -0.00009 -0.00018 -0.00012 D117 0.00006 0.00000 0.00002 0.00002 0.00004 0.00010 D118 3.14142 0.00001 0.00005 0.00007 0.00012 3.14154 D119 3.14152 0.00000 0.00003 0.00004 0.00007 3.14159 D120 -0.00030 0.00001 0.00006 0.00008 0.00014 -0.00016 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.066848 0.001800 NO RMS Displacement 0.013080 0.001200 NO Predicted change in Energy=-2.949393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:46:30 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.840242 -0.067408 0.029663 2 29 0 -1.247375 0.056548 6.100821 3 29 0 2.253763 -0.019722 4.197557 4 29 0 -1.993510 -0.002354 3.769388 5 29 0 0.103455 -1.264470 4.236407 6 29 0 1.573413 -1.294850 2.082471 7 29 0 -0.828714 -1.076180 1.857142 8 29 0 -0.971613 1.374790 1.930080 9 29 0 1.448864 1.137072 2.106083 10 29 0 0.099684 1.263946 4.286092 11 7 0 0.344130 -0.033680 -1.958491 12 6 0 1.341861 -0.012641 -2.883954 13 6 0 -0.947271 -0.033571 -2.385673 14 6 0 1.083961 0.009391 -4.263565 15 1 0 2.357250 -0.014058 -2.498824 16 6 0 -1.285302 -0.012087 -3.748685 17 1 0 -1.711741 -0.051154 -1.615170 18 6 0 -0.253043 0.009848 -4.705179 19 1 0 1.910642 0.025629 -4.966779 20 1 0 -2.329504 -0.012564 -4.045019 21 1 0 -0.483884 0.026712 -5.766959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.421252 0.000000 3 Cu 4.401325 3.985749 0.000000 4 Cu 4.692539 2.448626 4.268835 0.000000 5 Cu 4.435370 2.654406 2.484901 2.491647 0.000000 6 Cu 2.501635 5.092176 2.561721 4.152008 2.607899 7 Cu 2.672586 4.412161 4.011896 2.483251 2.562283 8 Cu 2.995720 4.382795 4.182005 2.514727 3.666144 9 Cu 2.476432 4.939147 2.521963 3.989337 3.480777 10 Cu 4.520854 2.562346 2.509123 2.500391 2.528907 11 N 2.049395 8.215446 6.445450 6.186610 6.320564 12 C 2.956989 9.350675 7.139987 7.442564 7.334866 13 C 3.005028 8.492277 7.320227 6.243426 6.816970 14 C 4.300826 10.623458 8.541656 8.602285 8.650644 15 H 2.949137 9.324817 6.697183 7.630186 7.211551 16 C 4.335540 9.849818 8.698724 7.551362 8.201146 17 H 3.036175 7.730703 7.036619 5.392147 6.245641 18 C 4.860038 10.851752 9.248982 8.651454 9.038968 19 H 5.110660 11.509379 9.170870 9.568898 9.467255 20 H 5.162686 10.203620 9.431142 7.821634 8.721730 21 H 5.946679 11.892351 10.333849 9.655140 10.103437 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422562 0.000000 8 Cu 3.691525 2.456215 0.000000 9 Cu 2.435224 3.185564 2.438482 0.000000 10 Cu 3.684462 3.498272 2.590513 2.566870 0.000000 11 N 4.408068 4.125703 4.340040 4.371711 6.382664 12 C 5.134497 5.321701 5.518337 5.121890 7.387979 13 C 5.282896 4.370649 4.539801 5.223767 6.876926 14 C 6.497137 6.503834 6.667153 6.478984 8.697089 15 H 4.821110 5.500265 5.711866 4.832746 7.263951 16 C 6.619676 5.724165 5.854075 6.563119 8.252520 17 H 5.100154 3.726576 3.892288 5.024841 6.311548 18 C 7.149152 6.676444 6.812200 7.110584 9.085160 19 H 7.179786 7.435319 7.595676 7.174533 9.509397 20 H 7.377205 6.182164 6.282549 7.309841 8.771422 21 H 8.221469 7.711173 7.829406 8.182494 10.145695 11 12 13 14 15 11 N 0.000000 12 C 1.361026 0.000000 13 C 1.360221 2.342829 0.000000 14 C 2.421275 1.403683 2.766628 0.000000 15 H 2.084466 1.085975 3.306516 2.176265 0.000000 16 C 2.420807 2.765817 1.404467 2.424659 3.851018 17 H 2.084413 3.306929 1.085540 3.851443 4.164001 18 C 2.811193 2.420968 2.421558 1.408049 3.417924 19 H 3.392238 2.159430 3.851400 1.085438 2.508353 20 H 3.391513 3.850583 2.159731 3.420524 4.935219 21 H 3.897907 3.412713 3.413423 2.172241 4.330636 16 17 18 19 20 16 C 0.000000 17 H 2.176065 0.000000 18 C 1.407451 3.417553 0.000000 19 H 3.420415 4.935670 2.179500 0.000000 20 H 1.085436 2.507446 2.178991 4.339348 0.000000 21 H 2.171913 4.330247 1.086715 2.524687 2.524466 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2920817 0.0955004 0.0860251 Leave Link 202 at Wed Jul 30 01:46:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3678.7568157402 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:46:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6779 LenP2D= 26343. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 300 300 300 300. Leave Link 302 at Wed Jul 30 01:47:11 2008, MaxMem= 1009254400 cpu: 32.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 01:47:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2353.92964862152 Leave Link 401 at Wed Jul 30 01:47:46 2008, MaxMem= 1009254400 cpu: 51.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07803052535 DIIS: error= 9.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07803052535 IErMin= 1 ErrMin= 9.51D-04 ErrMax= 9.51D-04 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=6.42D-03 OVMax= 6.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.94D-04 CP: 1.00D+00 E= -2210.07843229981 Delta-E= -0.000401774460 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07843229981 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.407D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.407D-01 0.959D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=2.67D-03 DE=-4.02D-04 OVMax= 1.89D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.90D-05 CP: 1.00D+00 1.01D+00 E= -2210.07839588231 Delta-E= 0.000036417501 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07843229981 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.305D-01 0.721D+00 0.309D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.110D-01 0.740D+00 0.271D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=1.62D-03 DE= 3.64D-05 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.04D+00 4.40D-01 E= -2210.07844632905 Delta-E= -0.000050446736 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07844632905 IErMin= 4 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.401D+00 0.147D+00 0.473D+00 Coeff: -0.204D-01 0.401D+00 0.147D+00 0.473D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.06D-04 DE=-5.04D-05 OVMax= 6.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.41D-06 CP: 1.00D+00 1.05D+00 4.01D-01 7.44D-01 E= -2210.07844726256 Delta-E= -0.000000933515 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07844726256 IErMin= 5 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-02 0.121D+00 0.331D-01 0.367D+00 0.486D+00 Coeff: -0.765D-02 0.121D+00 0.331D-01 0.367D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=1.16D-04 DE=-9.34D-07 OVMax= 4.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.35D-06 CP: 1.00D+00 1.05D+00 4.07D-01 7.80D-01 7.64D-01 E= -2210.07844750573 Delta-E= -0.000000243163 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07844750573 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-04-0.231D-01-0.203D-01 0.160D+00 0.403D+00 0.480D+00 Coeff: 0.717D-04-0.231D-01-0.203D-01 0.160D+00 0.403D+00 0.480D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=5.36D-05 DE=-2.43D-07 OVMax= 2.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.05D+00 4.10D-01 8.39D-01 8.89D-01 CP: 6.66D-01 E= -2210.07844763091 Delta-E= -0.000000125185 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07844763091 IErMin= 7 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.289D-01-0.186D-01 0.809D-01 0.242D+00 0.343D+00 Coeff-Com: 0.380D+00 Coeff: 0.802D-03-0.289D-01-0.186D-01 0.809D-01 0.242D+00 0.343D+00 Coeff: 0.380D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.61D-05 DE=-1.25D-07 OVMax= 7.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 1.00D+00 1.05D+00 4.11D-01 8.67D-01 9.02D-01 CP: 6.65D-01 7.42D-01 E= -2210.07844764636 Delta-E= -0.000000015450 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07844764636 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.142D-01-0.729D-02 0.949D-02 0.445D-01 0.885D-01 Coeff-Com: 0.233D+00 0.646D+00 Coeff: 0.600D-03-0.142D-01-0.729D-02 0.949D-02 0.445D-01 0.885D-01 Coeff: 0.233D+00 0.646D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=1.08D-05 DE=-1.54D-08 OVMax= 7.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.05D+00 4.13D-01 8.79D-01 9.18D-01 CP: 6.87D-01 8.48D-01 9.91D-01 E= -2210.07844764891 Delta-E= -0.000000002546 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07844764891 IErMin= 9 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.299D-02-0.817D-03-0.992D-02-0.240D-01-0.156D-01 Coeff-Com: 0.706D-01 0.413D+00 0.569D+00 Coeff: 0.222D-03-0.299D-02-0.817D-03-0.992D-02-0.240D-01-0.156D-01 Coeff: 0.706D-01 0.413D+00 0.569D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.95D-06 DE=-2.55D-09 OVMax= 4.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.05D+00 4.13D-01 8.82D-01 9.28D-01 CP: 7.07D-01 8.81D-01 1.10D+00 9.88D-01 E= -2210.07844764953 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07844764953 IErMin=10 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-04 0.719D-03 0.793D-03-0.825D-02-0.249D-01-0.276D-01 Coeff-Com: 0.511D-03 0.146D+00 0.431D+00 0.481D+00 Coeff: 0.354D-04 0.719D-03 0.793D-03-0.825D-02-0.249D-01-0.276D-01 Coeff: 0.511D-03 0.146D+00 0.431D+00 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.89D-06 DE=-6.26D-10 OVMax= 1.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.56D-08 CP: 1.00D+00 1.05D+00 4.13D-01 8.82D-01 9.31D-01 CP: 7.12D-01 9.12D-01 1.15D+00 1.05D+00 6.87D-01 E= -2210.07844764967 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07844764967 IErMin=11 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.118D-02 0.737D-03-0.369D-02-0.130D-01-0.172D-01 Coeff-Com: -0.147D-01 0.168D-01 0.196D+00 0.368D+00 0.465D+00 Coeff: -0.206D-04 0.118D-02 0.737D-03-0.369D-02-0.130D-01-0.172D-01 Coeff: -0.147D-01 0.168D-01 0.196D+00 0.368D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=1.03D-06 DE=-1.35D-10 OVMax= 7.51D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.05D+00 4.13D-01 8.83D-01 9.32D-01 CP: 7.12D-01 9.23D-01 1.17D+00 1.06D+00 7.86D-01 CP: 6.90D-01 E= -2210.07844764978 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07844764978 IErMin=12 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.647D-03 0.341D-03-0.969D-03-0.424D-02-0.659D-02 Coeff-Com: -0.104D-01-0.169D-01 0.542D-01 0.153D+00 0.313D+00 0.518D+00 Coeff: -0.191D-04 0.647D-03 0.341D-03-0.969D-03-0.424D-02-0.659D-02 Coeff: -0.104D-01-0.169D-01 0.542D-01 0.153D+00 0.313D+00 0.518D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=4.89D-07 DE=-1.17D-10 OVMax= 2.70D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.05D+00 4.13D-01 8.83D-01 9.32D-01 CP: 7.12D-01 9.26D-01 1.18D+00 1.09D+00 7.84D-01 CP: 7.66D-01 7.68D-01 E= -2210.07844764977 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07844764978 IErMin=13 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.264D-03 0.116D-03-0.173D-04-0.716D-03-0.148D-02 Coeff-Com: -0.520D-02-0.164D-01 0.178D-02 0.446D-01 0.144D+00 0.375D+00 Coeff-Com: 0.458D+00 Coeff: -0.109D-04 0.264D-03 0.116D-03-0.173D-04-0.716D-03-0.148D-02 Coeff: -0.520D-02-0.164D-01 0.178D-02 0.446D-01 0.144D+00 0.375D+00 Coeff: 0.458D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=1.88D-07 DE= 1.36D-11 OVMax= 1.20D-06 SCF Done: E(RB+HF-LYP) = -2210.07844765 A.U. after 13 cycles Convg = 0.9407D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521087886597D+03 PE=-1.274098223053D+04 EE= 5.331059080542D+03 Leave Link 502 at Wed Jul 30 01:56:19 2008, MaxMem= 1009254400 cpu: 1994.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6779 LenP2D= 26343. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 01:56:40 2008, MaxMem= 1009254400 cpu: 40.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:56:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 01:59:29 2008, MaxMem= 1009254400 cpu: 589.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.40178420D-03-1.25198339D-03-3.58062949D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000078627 -0.000391264 -0.001357981 2 29 0.000005475 0.000214930 -0.000010750 3 29 0.000620232 -0.000020286 0.000483648 4 29 -0.000867827 -0.000311598 0.000663377 5 29 -0.000110628 -0.000638297 -0.000298651 6 29 0.000687401 -0.000146347 0.000238792 7 29 0.000519155 0.000723470 0.000037546 8 29 -0.000280249 0.000622620 0.000122378 9 29 -0.000634991 -0.000736763 0.000357744 10 29 -0.000117663 0.000591822 -0.000286575 11 7 0.001107371 0.000104154 0.001079150 12 6 0.000432380 -0.000006737 -0.001066247 13 6 -0.001654346 0.000014302 -0.000778426 14 6 -0.000118974 -0.000000384 0.000296290 15 1 -0.000156290 0.000008084 0.000099121 16 6 0.000076854 -0.000014367 0.000619567 17 1 0.000236095 -0.000000692 0.000084742 18 6 0.000153268 0.000000467 -0.000480835 19 1 -0.000009956 0.000000373 0.000045880 20 1 0.000034705 -0.000012678 0.000014198 21 1 -0.000000639 -0.000000810 0.000137031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654346 RMS 0.000499993 Leave Link 716 at Wed Jul 30 01:59:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001160522 RMS 0.000160858 Search for a local minimum. Step number 39 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 Trust test= 1.48D+00 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00336 0.00704 0.01361 0.01893 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02177 0.02208 0.02350 0.03048 0.03126 Eigenvalues --- 0.03825 0.04492 0.05668 0.06136 0.06800 Eigenvalues --- 0.07375 0.07572 0.07689 0.07845 0.08111 Eigenvalues --- 0.08476 0.08732 0.09349 0.09453 0.09918 Eigenvalues --- 0.10494 0.10830 0.11459 0.11855 0.12263 Eigenvalues --- 0.12754 0.15016 0.16000 0.16001 0.16094 Eigenvalues --- 0.16133 0.17297 0.20949 0.22028 0.23326 Eigenvalues --- 0.24815 0.33178 0.33639 0.33968 0.34039 Eigenvalues --- 0.36621 0.41034 0.44320 0.45632 0.46038 Eigenvalues --- 0.54853 0.786811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.13048043D-05. Quartic linear search produced a step of 0.94750. Iteration 1 RMS(Cart)= 0.01391189 RMS(Int)= 0.00021386 Iteration 2 RMS(Cart)= 0.00020558 RMS(Int)= 0.00015865 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72740 0.00043 -0.00662 0.00337 -0.00327 4.72413 R2 5.05046 0.00004 -0.03151 -0.00973 -0.04111 5.00934 R3 5.66109 0.00050 0.02331 0.01211 0.03527 5.69636 R4 4.67978 0.00028 -0.00620 0.00197 -0.00426 4.67552 R5 3.87280 -0.00007 0.00034 0.00052 0.00087 3.87366 R6 7.53197 0.00009 -0.01114 -0.01272 -0.02383 7.50814 R7 4.62723 -0.00013 0.00743 0.00560 0.01305 4.64028 R8 5.01610 0.00014 -0.00345 -0.00415 -0.00761 5.00849 R9 4.84213 -0.00001 -0.01302 -0.00952 -0.02254 4.81959 R10 4.69578 0.00013 -0.00588 0.00032 -0.00550 4.69028 R11 4.84095 0.00015 -0.00745 0.00152 -0.00597 4.83498 R12 4.76582 0.00014 -0.01020 0.00103 -0.00912 4.75670 R13 4.74156 0.00034 -0.00306 0.00221 -0.00092 4.74064 R14 4.70853 0.00030 -0.00926 0.00147 -0.00797 4.70056 R15 4.69266 0.00023 -0.00618 0.00175 -0.00439 4.68827 R16 4.75215 0.00029 -0.00336 0.00219 -0.00112 4.75102 R17 4.72505 0.00017 -0.00326 0.00262 -0.00067 4.72439 R18 4.92821 0.00013 0.00328 0.00216 0.00528 4.93349 R19 4.84201 -0.00004 0.00034 -0.00058 -0.00023 4.84178 R20 4.57798 0.00006 -0.00112 -0.00028 -0.00147 4.57651 R21 4.60191 -0.00017 -0.00175 -0.00063 -0.00242 4.59948 R22 4.64157 -0.00006 -0.00353 0.00029 -0.00309 4.63848 R23 4.60806 -0.00003 0.00428 -0.00008 0.00441 4.61247 R24 4.89536 0.00005 0.00346 0.00016 0.00361 4.89897 R25 4.85068 -0.00009 -0.00140 -0.00080 -0.00213 4.84855 R26 2.57197 0.00059 0.00117 0.00048 0.00165 2.57362 R27 2.57045 0.00116 0.00130 0.00093 0.00223 2.57268 R28 2.65258 -0.00021 -0.00054 -0.00020 -0.00073 2.65184 R29 2.05220 -0.00011 -0.00033 -0.00013 -0.00046 2.05174 R30 2.65406 -0.00045 -0.00056 -0.00045 -0.00101 2.65305 R31 2.05137 -0.00011 -0.00035 -0.00012 -0.00048 2.05090 R32 2.66083 0.00005 0.00020 -0.00002 0.00017 2.66100 R33 2.05118 -0.00004 -0.00008 -0.00003 -0.00011 2.05107 R34 2.65970 0.00029 0.00031 0.00024 0.00055 2.66024 R35 2.05118 -0.00004 -0.00010 -0.00003 -0.00013 2.05105 R36 2.05359 -0.00013 -0.00039 -0.00016 -0.00056 2.05304 A1 1.46350 -0.00004 0.00517 0.00099 0.00603 1.46953 A2 2.63641 0.00006 0.00337 0.00332 0.00539 2.64181 A3 1.33226 -0.00024 -0.00407 -0.00326 -0.00739 1.32487 A4 2.11577 0.00011 0.01898 0.00447 0.02337 2.13914 A5 2.05001 0.00001 0.00815 -0.00049 0.00772 2.05773 A6 2.61576 0.00007 -0.00823 -0.00299 -0.01115 2.60461 A7 1.38222 0.00009 -0.00122 0.00256 0.00129 1.38352 A8 1.01163 0.00006 0.00061 0.00206 0.00266 1.01429 A9 1.74213 0.00001 0.00439 0.00196 0.00629 1.74842 A10 1.67788 -0.00011 -0.00007 -0.00046 -0.00051 1.67737 A11 1.53734 -0.00012 -0.00125 -0.00187 -0.00312 1.53422 A12 1.06194 0.00002 -0.00014 0.00027 0.00011 1.06205 A13 1.62661 -0.00001 0.00558 0.00128 0.00680 1.63341 A14 2.21514 -0.00008 0.00109 -0.00286 -0.00187 2.21327 A15 2.16447 -0.00005 -0.00291 -0.00403 -0.00696 2.15751 A16 1.64335 -0.00004 0.00535 0.00077 0.00613 1.64948 A17 1.06244 0.00002 0.00031 0.00008 0.00039 1.06283 A18 1.55625 -0.00014 -0.00183 -0.00218 -0.00401 1.55224 A19 2.63163 -0.00005 0.00174 -0.00067 0.00094 2.63256 A20 2.01585 -0.00006 0.00228 0.00177 0.00400 2.01984 A21 2.06191 0.00002 0.00064 0.00045 0.00108 2.06299 A22 1.83743 -0.00004 -0.00589 -0.00171 -0.00761 1.82982 A23 1.90230 0.00007 0.00236 0.00148 0.00377 1.90607 A24 2.10729 0.00007 -0.00178 0.00025 -0.00151 2.10578 A25 2.10231 -0.00002 -0.00451 -0.00180 -0.00625 2.09606 A26 1.87047 -0.00008 -0.00516 -0.00222 -0.00734 1.86313 A27 1.52231 -0.00006 -0.00484 -0.00190 -0.00665 1.51566 A28 1.43038 -0.00019 -0.01098 -0.00493 -0.01580 1.41458 A29 2.28663 0.00021 0.01118 0.00520 0.01645 2.30309 A30 2.02139 0.00017 0.00492 0.00353 0.00846 2.02985 A31 2.01807 0.00012 0.00326 0.00237 0.00545 2.02352 A32 1.63777 0.00012 0.00319 0.00166 0.00478 1.64254 A33 1.71631 0.00016 0.01207 0.00488 0.01690 1.73320 A34 2.03323 -0.00001 -0.01089 -0.00342 -0.01423 2.01900 A35 1.88203 0.00002 -0.00672 -0.00131 -0.00798 1.87405 A36 1.87254 -0.00008 -0.00679 -0.00195 -0.00879 1.86375 A37 1.41731 -0.00019 -0.01151 -0.00508 -0.01654 1.40077 A38 1.53104 -0.00005 -0.00375 -0.00133 -0.00509 1.52595 A39 2.15399 0.00013 -0.00089 0.00098 0.00008 2.15407 A40 2.22303 0.00017 0.00394 0.00246 0.00633 2.22936 A41 2.00575 0.00014 0.00359 0.00187 0.00535 2.01111 A42 1.71876 0.00021 0.01031 0.00508 0.01526 1.73402 A43 1.65537 0.00016 0.00409 0.00250 0.00647 1.66184 A44 2.03406 0.00000 0.00206 0.00232 0.00437 2.03843 A45 2.59542 -0.00011 -0.00156 -0.00165 -0.00318 2.59224 A46 2.04014 -0.00001 -0.00244 -0.00061 -0.00307 2.03707 A47 1.92285 0.00005 0.00131 0.00130 0.00260 1.92546 A48 1.81263 -0.00002 -0.00490 -0.00173 -0.00664 1.80598 A49 2.07425 0.00080 -0.00117 0.00130 0.00013 2.07437 A50 2.13471 -0.00056 0.00154 -0.00096 0.00059 2.13530 A51 2.07423 -0.00024 -0.00037 -0.00034 -0.00071 2.07352 A52 2.13397 -0.00003 -0.00018 0.00003 -0.00014 2.13382 A53 2.03114 -0.00014 -0.00121 -0.00050 -0.00171 2.02943 A54 2.11808 0.00017 0.00138 0.00047 0.00185 2.11993 A55 2.13328 -0.00005 -0.00007 0.00002 -0.00005 2.13323 A56 2.03274 -0.00021 -0.00080 -0.00072 -0.00152 2.03122 A57 2.11717 0.00026 0.00087 0.00070 0.00157 2.11874 A58 2.07456 0.00018 0.00055 0.00024 0.00079 2.07534 A59 2.09100 -0.00012 -0.00029 -0.00019 -0.00048 2.09052 A60 2.11763 -0.00006 -0.00025 -0.00005 -0.00030 2.11733 A61 2.07516 0.00013 0.00039 0.00021 0.00061 2.07577 A62 2.09034 -0.00007 -0.00019 -0.00008 -0.00026 2.09008 A63 2.11769 -0.00006 -0.00021 -0.00013 -0.00034 2.11734 A64 2.07518 0.00001 -0.00033 -0.00016 -0.00049 2.07469 A65 2.10383 0.00002 0.00009 0.00016 0.00025 2.10408 A66 2.10418 -0.00003 0.00024 0.00000 0.00024 2.10442 D1 -0.87459 0.00007 0.00567 0.00315 0.00873 -0.86586 D2 0.31017 0.00009 0.00199 0.00211 0.00410 0.31427 D3 2.96912 0.00001 -0.03669 -0.00466 -0.04211 2.92701 D4 -2.12930 0.00003 -0.04037 -0.00571 -0.04674 -2.17604 D5 0.64551 0.00014 -0.00322 0.00127 -0.00185 0.64366 D6 -0.58479 -0.00009 -0.00704 -0.00276 -0.00988 -0.59466 D7 -2.03033 0.00018 -0.00109 0.00514 0.00397 -2.02636 D8 3.02256 -0.00006 -0.00492 0.00112 -0.00406 3.01850 D9 -0.66172 -0.00007 -0.00038 -0.00202 -0.00249 -0.66420 D10 0.44155 -0.00006 -0.00521 -0.00251 -0.00764 0.43391 D11 2.11991 0.00000 0.01892 0.00381 0.02253 2.14244 D12 -3.06001 0.00001 0.01409 0.00333 0.01738 -3.04263 D13 1.03972 0.00015 0.00719 0.00276 0.00990 1.04962 D14 -0.25685 -0.00011 0.00506 0.00032 0.00542 -0.25143 D15 -2.97311 0.00000 0.03325 0.00294 0.03541 -2.93769 D16 2.01351 -0.00026 0.03112 0.00050 0.03093 2.04444 D17 -1.40139 0.00003 0.04044 0.00779 0.04853 -1.35287 D18 1.73847 0.00003 0.04179 0.00815 0.05022 1.78869 D19 -2.70405 -0.00010 -0.00076 -0.00192 -0.00304 -2.70709 D20 0.43581 -0.00010 0.00058 -0.00157 -0.00134 0.43447 D21 2.54926 -0.00004 -0.00708 -0.00205 -0.00947 2.53978 D22 -0.59407 -0.00004 -0.00574 -0.00169 -0.00778 -0.60184 D23 1.49152 0.00015 -0.02070 0.00118 -0.01912 1.47240 D24 -1.65180 0.00014 -0.01936 0.00154 -0.01743 -1.66922 D25 -0.50500 0.00003 -0.00085 0.00029 -0.00054 -0.50553 D26 0.50275 -0.00006 0.00082 -0.00018 0.00064 0.50339 D27 0.53542 -0.00018 -0.00943 -0.00578 -0.01518 0.52023 D28 -0.75872 -0.00001 -0.00862 -0.00147 -0.01006 -0.76878 D29 -0.06970 0.00005 0.00922 0.00785 0.01710 -0.05260 D30 -1.20645 0.00013 0.00714 0.00507 0.01226 -1.19419 D31 1.34471 0.00003 0.00310 -0.00026 0.00282 1.34753 D32 0.15092 0.00003 -0.00181 -0.00419 -0.00597 0.14495 D33 -0.75703 -0.00009 0.00166 -0.00088 0.00081 -0.75622 D34 0.33328 -0.00007 -0.00157 -0.00128 -0.00284 0.33043 D35 0.25447 -0.00010 0.00397 -0.00031 0.00370 0.25817 D36 1.34478 -0.00009 0.00075 -0.00072 0.00005 1.34483 D37 1.61552 -0.00008 -0.00282 -0.00185 -0.00459 1.61093 D38 0.36730 0.00002 0.00829 0.00272 0.01094 0.37825 D39 0.94569 -0.00008 -0.00231 -0.00210 -0.00434 0.94135 D40 -0.30253 0.00002 0.00879 0.00247 0.01119 -0.29134 D41 -1.73413 -0.00014 -0.00513 -0.00266 -0.00771 -1.74183 D42 -0.19638 0.00013 0.00529 0.00278 0.00808 -0.18830 D43 -1.03656 -0.00013 -0.00445 -0.00164 -0.00601 -1.04257 D44 0.50119 0.00014 0.00597 0.00380 0.00978 0.51097 D45 -0.25064 0.00010 -0.00319 0.00051 -0.00268 -0.25333 D46 -1.38154 0.00003 -0.00231 -0.00013 -0.00244 -1.38398 D47 0.71863 0.00011 -0.00417 0.00007 -0.00412 0.71451 D48 -0.41227 0.00004 -0.00329 -0.00057 -0.00387 -0.41614 D49 0.70190 0.00007 -0.00560 -0.00093 -0.00658 0.69532 D50 -0.44712 0.00003 -0.00493 -0.00169 -0.00664 -0.45375 D51 -0.25531 0.00009 -0.00393 0.00031 -0.00366 -0.25897 D52 -1.40433 0.00006 -0.00327 -0.00045 -0.00371 -1.40804 D53 -1.66626 -0.00001 0.00926 0.00371 0.01287 -1.65339 D54 -0.45239 0.00024 0.01745 0.00934 0.02681 -0.42558 D55 -0.72825 -0.00010 0.00178 -0.00144 0.00028 -0.72797 D56 0.48562 0.00015 0.00997 0.00419 0.01421 0.49983 D57 1.81829 0.00001 0.00391 0.00032 0.00425 1.82254 D58 0.82834 0.00005 0.01260 0.00262 0.01503 0.84337 D59 0.72806 0.00001 -0.00008 0.00116 0.00120 0.72926 D60 -0.26189 0.00005 0.00861 0.00346 0.01198 -0.24991 D61 0.24988 -0.00010 0.00330 -0.00054 0.00277 0.25265 D62 1.34287 -0.00011 -0.00108 -0.00122 -0.00225 1.34062 D63 -0.76305 -0.00010 -0.00045 -0.00132 -0.00176 -0.76481 D64 0.32994 -0.00011 -0.00483 -0.00199 -0.00678 0.32316 D65 -0.90685 -0.00011 -0.01004 -0.00835 -0.01842 -0.92528 D66 0.01320 -0.00010 -0.01211 -0.00875 -0.02082 -0.00761 D67 0.05326 -0.00010 -0.00010 -0.00121 -0.00133 0.05194 D68 0.97332 -0.00010 -0.00217 -0.00161 -0.00372 0.96960 D69 2.11800 0.00004 0.00293 -0.00071 0.00229 2.12030 D70 0.87699 -0.00015 -0.01086 -0.00632 -0.01729 0.85971 D71 0.17642 0.00014 0.00703 0.00332 0.01047 0.18688 D72 -1.06459 -0.00005 -0.00676 -0.00230 -0.00911 -1.07371 D73 -0.13023 -0.00012 -0.01340 -0.00483 -0.01821 -0.14843 D74 0.95171 0.00001 -0.00764 -0.00245 -0.01005 0.94166 D75 -1.10274 -0.00009 -0.00873 -0.00349 -0.01231 -1.11505 D76 -0.02081 0.00003 -0.00297 -0.00112 -0.00415 -0.02495 D77 -1.04730 0.00001 0.00282 0.00139 0.00418 -1.04312 D78 0.04613 0.00006 0.00404 0.00196 0.00597 0.05210 D79 0.02097 -0.00003 0.00296 0.00113 0.00413 0.02510 D80 1.11439 0.00003 0.00418 0.00169 0.00592 1.12032 D81 1.12509 0.00002 0.00429 0.00200 0.00632 1.13141 D82 0.05523 0.00005 0.00549 0.00220 0.00771 0.06295 D83 0.02082 -0.00003 0.00295 0.00112 0.00412 0.02494 D84 -1.04904 0.00000 0.00415 0.00132 0.00551 -1.04353 D85 -0.17097 -0.00013 -0.01063 -0.00516 -0.01573 -0.18670 D86 0.93232 0.00000 -0.00659 -0.00267 -0.00921 0.92311 D87 -1.12401 -0.00010 -0.00697 -0.00360 -0.01061 -1.13463 D88 -0.02072 0.00003 -0.00293 -0.00111 -0.00410 -0.02482 D89 -2.06447 0.00004 0.00262 0.00245 0.00490 -2.05956 D90 -0.01156 0.00000 0.00568 0.00195 0.00751 -0.00405 D91 -1.10582 -0.00005 -0.00828 -0.00206 -0.01038 -1.11620 D92 0.94709 -0.00009 -0.00522 -0.00255 -0.00777 0.93932 D93 0.81467 0.00011 -0.00167 0.00375 0.00205 0.81672 D94 -0.04868 0.00015 -0.00194 0.00050 -0.00146 -0.05014 D95 -0.18211 -0.00008 -0.00277 0.00170 -0.00108 -0.18318 D96 -1.04546 -0.00005 -0.00304 -0.00155 -0.00458 -1.05004 D97 3.14012 0.00000 0.00134 0.00040 0.00174 -3.14132 D98 -0.00115 -0.00001 0.00134 0.00029 0.00163 0.00047 D99 0.00020 0.00000 0.00004 0.00006 0.00010 0.00030 D100 -3.14108 0.00000 0.00005 -0.00006 -0.00001 -3.14109 D101 -3.14020 0.00000 -0.00144 -0.00035 -0.00179 3.14119 D102 0.00129 0.00000 -0.00149 -0.00038 -0.00187 -0.00058 D103 -0.00034 0.00000 -0.00010 0.00000 -0.00009 -0.00043 D104 3.14115 0.00000 -0.00015 -0.00003 -0.00017 3.14098 D105 0.00009 0.00000 0.00005 -0.00008 -0.00003 0.00006 D106 -3.14147 0.00000 0.00006 -0.00005 0.00001 -3.14146 D107 3.14135 0.00000 0.00005 0.00004 0.00009 3.14144 D108 -0.00021 0.00000 0.00006 0.00008 0.00013 -0.00008 D109 0.00019 0.00000 0.00006 -0.00005 0.00001 0.00020 D110 -3.14130 0.00000 0.00003 -0.00006 -0.00002 -3.14132 D111 -3.14130 0.00000 0.00011 -0.00002 0.00009 -3.14121 D112 0.00040 0.00000 0.00009 -0.00002 0.00006 0.00046 D113 -0.00024 0.00000 -0.00009 0.00003 -0.00006 -0.00030 D114 3.14151 0.00000 -0.00016 -0.00001 -0.00018 3.14133 D115 3.14132 0.00000 -0.00010 0.00000 -0.00010 3.14122 D116 -0.00012 0.00000 -0.00017 -0.00004 -0.00022 -0.00033 D117 0.00010 0.00000 0.00004 0.00003 0.00007 0.00018 D118 3.14154 0.00000 0.00011 0.00008 0.00019 -3.14146 D119 3.14159 0.00000 0.00006 0.00004 0.00010 -3.14149 D120 -0.00016 0.00000 0.00014 0.00008 0.00022 0.00006 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.077418 0.001800 NO RMS Displacement 0.013834 0.001200 NO Predicted change in Energy=-3.529569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:59:52 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.809073 -0.084906 0.031918 2 29 0 -1.206407 0.063611 6.120920 3 29 0 2.259703 -0.007736 4.180089 4 29 0 -1.986873 -0.013644 3.794006 5 29 0 0.117869 -1.260162 4.245170 6 29 0 1.575031 -1.297765 2.079306 7 29 0 -0.826879 -1.068419 1.871282 8 29 0 -1.000015 1.378847 1.947943 9 29 0 1.423648 1.131400 2.096974 10 29 0 0.101854 1.266802 4.291870 11 7 0 0.330821 -0.042682 -1.960917 12 6 0 1.337404 -0.020977 -2.878026 13 6 0 -0.957551 -0.035593 -2.400757 14 6 0 1.091653 0.008768 -4.259314 15 1 0 2.348438 -0.028126 -2.482334 16 6 0 -1.282283 -0.006177 -3.766300 17 1 0 -1.728060 -0.054147 -1.636674 18 6 0 -0.241181 0.016538 -4.713571 19 1 0 1.924758 0.025215 -4.954808 20 1 0 -2.323603 -0.001281 -4.072327 21 1 0 -0.462091 0.039632 -5.777044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.415618 0.000000 3 Cu 4.395180 3.973139 0.000000 4 Cu 4.687824 2.455529 4.264095 0.000000 5 Cu 4.428372 2.650381 2.481988 2.487427 0.000000 6 Cu 2.499903 5.091600 2.558563 4.156479 2.610690 7 Cu 2.650829 4.414177 3.997828 2.480928 2.562159 8 Cu 3.014386 4.380203 4.186986 2.514133 3.673049 9 Cu 2.474178 4.924378 2.517139 3.977775 3.469781 10 Cu 4.524871 2.550419 2.508636 2.500038 2.527446 11 N 2.049854 8.227421 6.436907 6.204167 6.327964 12 C 2.958208 9.351960 7.118132 7.454320 7.332310 13 C 3.006876 8.525887 7.325233 6.279735 6.842839 14 C 4.301546 10.631714 8.519867 8.621704 8.653594 15 H 2.948616 9.309206 6.663045 7.628078 7.193933 16 C 4.336638 9.887757 8.700044 7.593070 8.229007 17 H 3.036806 7.776005 7.052599 5.436995 6.281562 18 C 4.861378 10.877503 9.238626 8.684884 9.056375 19 H 5.111195 11.509883 9.141095 9.583533 9.463437 20 H 5.163863 10.254493 9.439763 7.873546 8.759357 21 H 5.947724 11.921247 10.322544 9.691893 10.122777 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421786 0.000000 8 Cu 3.716500 2.454580 0.000000 9 Cu 2.433942 3.155157 2.440816 0.000000 10 Cu 3.693602 3.489276 2.592424 2.565744 0.000000 11 N 4.409841 4.132573 4.367043 4.363396 6.392536 12 C 5.124626 5.323268 5.541933 5.107449 7.388665 13 C 5.298869 4.397058 4.573143 5.221261 6.899987 14 C 6.489899 6.513471 6.691953 6.463197 8.699718 15 H 4.797781 5.488061 5.728793 4.813502 7.253538 16 C 6.633517 5.754830 5.886471 6.556990 8.274685 17 H 5.124988 3.761200 3.928486 5.027814 6.343590 18 C 7.153265 6.699288 6.841600 7.099162 9.098286 19 H 7.165985 7.440635 7.618044 7.155584 9.506081 20 H 7.397487 6.221371 6.316668 7.306513 8.800606 21 H 8.225615 7.736778 7.858644 8.169953 10.159085 11 12 13 14 15 11 N 0.000000 12 C 1.361899 0.000000 13 C 1.361401 2.344103 0.000000 14 C 2.421599 1.403294 2.766847 0.000000 15 H 2.083954 1.085732 3.307004 2.176816 0.000000 16 C 2.421331 2.766227 1.403931 2.424636 3.851128 17 H 2.084288 3.307435 1.085288 3.851361 4.163371 18 C 2.812080 2.421273 2.421779 1.408140 3.418559 19 H 3.392437 2.158736 3.851569 1.085378 2.509079 20 H 3.392010 3.850937 2.159033 3.420387 4.935258 21 H 3.898501 3.412648 3.413276 2.172229 4.331141 16 17 18 19 20 16 C 0.000000 17 H 2.176309 0.000000 18 C 1.407741 3.418055 0.000000 19 H 3.420329 4.935524 2.179349 0.000000 20 H 1.085368 2.507962 2.178989 4.339130 0.000000 21 H 2.172075 4.330605 1.086421 2.524546 2.524473 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2936104 0.0952718 0.0859149 Leave Link 202 at Wed Jul 30 02:00:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3679.8088366885 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 02:00:14 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6773 LenP2D= 26333. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 02:00:32 2008, MaxMem= 1009254400 cpu: 25.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:00:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2354.76919123178 Leave Link 401 at Wed Jul 30 02:01:11 2008, MaxMem= 1009254400 cpu: 64.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07801043945 DIIS: error= 9.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07801043945 IErMin= 1 ErrMin= 9.19D-04 ErrMax= 9.19D-04 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=8.48D-03 OVMax= 8.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.57D-04 CP: 1.00D+00 E= -2210.07848170214 Delta-E= -0.000471262693 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07848170214 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.413D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.412D-01 0.959D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.78D-05 MaxDP=2.79D-03 DE=-4.71D-04 OVMax= 2.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.73D-05 CP: 1.00D+00 1.01D+00 E= -2210.07843822726 Delta-E= 0.000043474882 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07848170214 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: -0.301D-01 0.726D+00 0.304D+00 Coeff-En: 0.000D+00 0.749D+00 0.251D+00 Coeff: -0.111D-01 0.740D+00 0.271D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=1.71D-03 DE= 4.35D-05 OVMax= 1.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.04D+00 4.42D-01 E= -2210.07849938078 Delta-E= -0.000061153520 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07849938078 IErMin= 4 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.382D+00 0.140D+00 0.497D+00 Coeff: -0.196D-01 0.382D+00 0.140D+00 0.497D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=3.01D-04 DE=-6.12D-05 OVMax= 7.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.52D-06 CP: 1.00D+00 1.05D+00 4.10D-01 7.77D-01 E= -2210.07850040152 Delta-E= -0.000001020740 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07850040152 IErMin= 5 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.108D+00 0.301D-01 0.388D+00 0.482D+00 Coeff: -0.724D-02 0.108D+00 0.301D-01 0.388D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.21D-04 DE=-1.02D-06 OVMax= 5.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.99D-06 CP: 1.00D+00 1.05D+00 4.18D-01 8.33D-01 7.90D-01 E= -2210.07850072610 Delta-E= -0.000000324574 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07850072610 IErMin= 6 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.277D-01-0.202D-01 0.177D+00 0.407D+00 0.464D+00 Coeff: 0.154D-03-0.277D-01-0.202D-01 0.177D+00 0.407D+00 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=6.89D-05 DE=-3.25D-07 OVMax= 2.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.05D+00 4.22D-01 8.89D-01 9.24D-01 CP: 6.56D-01 E= -2210.07850089936 Delta-E= -0.000000173268 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07850089936 IErMin= 7 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-03-0.321D-01-0.184D-01 0.823D-01 0.227D+00 0.318D+00 Coeff-Com: 0.423D+00 Coeff: 0.930D-03-0.321D-01-0.184D-01 0.823D-01 0.227D+00 0.318D+00 Coeff: 0.423D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.93D-05 DE=-1.73D-07 OVMax= 1.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.82D-07 CP: 1.00D+00 1.05D+00 4.25D-01 9.22D-01 9.28D-01 CP: 6.63D-01 8.24D-01 E= -2210.07850091928 Delta-E= -0.000000019922 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07850091928 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.160D-01-0.778D-02 0.100D-01 0.422D-01 0.854D-01 Coeff-Com: 0.267D+00 0.618D+00 Coeff: 0.689D-03-0.160D-01-0.778D-02 0.100D-01 0.422D-01 0.854D-01 Coeff: 0.267D+00 0.618D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.42D-05 DE=-1.99D-08 OVMax= 9.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.05D+00 4.27D-01 9.34D-01 9.47D-01 CP: 6.91D-01 9.32D-01 9.25D-01 E= -2210.07850092326 Delta-E= -0.000000003975 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07850092326 IErMin= 9 ErrMin= 7.57D-07 ErrMax= 7.57D-07 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.322D-02-0.991D-03-0.109D-01-0.240D-01-0.157D-01 Coeff-Com: 0.757D-01 0.404D+00 0.575D+00 Coeff: 0.246D-03-0.322D-02-0.991D-03-0.109D-01-0.240D-01-0.157D-01 Coeff: 0.757D-01 0.404D+00 0.575D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=5.02D-06 DE=-3.98D-09 OVMax= 5.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.05D+00 4.27D-01 9.38D-01 9.60D-01 CP: 7.09D-01 9.67D-01 1.06D+00 9.59D-01 E= -2210.07850092416 Delta-E= -0.000000000896 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07850092416 IErMin= 9 ErrMin= 7.57D-07 ErrMax= 7.58D-07 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-04 0.898D-03 0.757D-03-0.869D-02-0.238D-01-0.266D-01 Coeff-Com: -0.493D-02 0.150D+00 0.427D+00 0.486D+00 Coeff: 0.337D-04 0.898D-03 0.757D-03-0.869D-02-0.238D-01-0.266D-01 Coeff: -0.493D-02 0.150D+00 0.427D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.21D-06 DE=-8.96D-10 OVMax= 1.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.97D-08 CP: 1.00D+00 1.05D+00 4.28D-01 9.39D-01 9.63D-01 CP: 7.13D-01 9.99D-01 1.09D+00 1.01D+00 7.26D-01 E= -2210.07850092434 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07850092434 IErMin=11 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.129D-02 0.728D-03-0.399D-02-0.127D-01-0.167D-01 Coeff-Com: -0.186D-01 0.307D-01 0.206D+00 0.367D+00 0.446D+00 Coeff: -0.209D-04 0.129D-02 0.728D-03-0.399D-02-0.127D-01-0.167D-01 Coeff: -0.186D-01 0.307D-01 0.206D+00 0.367D+00 0.446D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=1.09D-06 DE=-1.81D-10 OVMax= 7.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.05D+00 4.28D-01 9.40D-01 9.63D-01 CP: 7.14D-01 1.01D+00 1.11D+00 1.02D+00 8.13D-01 CP: 6.76D-01 E= -2210.07850092444 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07850092444 IErMin=12 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.721D-03 0.351D-03-0.100D-02-0.405D-02-0.636D-02 Coeff-Com: -0.130D-01-0.133D-01 0.561D-01 0.154D+00 0.322D+00 0.504D+00 Coeff: -0.214D-04 0.721D-03 0.351D-03-0.100D-02-0.405D-02-0.636D-02 Coeff: -0.130D-01-0.133D-01 0.561D-01 0.154D+00 0.322D+00 0.504D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=5.76D-07 DE=-1.07D-10 OVMax= 3.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.05D+00 4.28D-01 9.40D-01 9.64D-01 CP: 7.14D-01 1.01D+00 1.12D+00 1.04D+00 8.07D-01 CP: 7.59D-01 7.51D-01 E= -2210.07850092447 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07850092447 IErMin=13 ErrMin= 8.04D-08 ErrMax= 8.04D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 7.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.305D-03 0.131D-03-0.517D-04-0.838D-03-0.162D-02 Coeff-Com: -0.623D-02-0.147D-01 0.509D-02 0.479D-01 0.151D+00 0.346D+00 Coeff-Com: 0.473D+00 Coeff: -0.122D-04 0.305D-03 0.131D-03-0.517D-04-0.838D-03-0.162D-02 Coeff: -0.623D-02-0.147D-01 0.509D-02 0.479D-01 0.151D+00 0.346D+00 Coeff: 0.473D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.87D-07 DE=-2.18D-11 OVMax= 1.36D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.81D-09 CP: 1.00D+00 1.05D+00 4.28D-01 9.40D-01 9.64D-01 CP: 7.14D-01 1.01D+00 1.12D+00 1.05D+00 8.21D-01 CP: 7.63D-01 7.97D-01 8.62D-01 E= -2210.07850092449 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07850092449 IErMin=14 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-05 0.147D-04-0.318D-05 0.272D-03 0.549D-03 0.599D-03 Coeff-Com: -0.932D-03-0.645D-02-0.108D-01-0.630D-02 0.229D-01 0.122D+00 Coeff-Com: 0.328D+00 0.549D+00 Coeff: -0.262D-05 0.147D-04-0.318D-05 0.272D-03 0.549D-03 0.599D-03 Coeff: -0.932D-03-0.645D-02-0.108D-01-0.630D-02 0.229D-01 0.122D+00 Coeff: 0.328D+00 0.549D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=1.52D-07 DE=-2.00D-11 OVMax= 5.64D-07 SCF Done: E(RB+HF-LYP) = -2210.07850092 A.U. after 14 cycles Convg = 0.5530D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521074748466D+03 PE=-1.274306603980D+04 EE= 5.332103953720D+03 Leave Link 502 at Wed Jul 30 02:10:27 2008, MaxMem= 1009254400 cpu: 2160.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6773 LenP2D= 26333. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 02:10:48 2008, MaxMem= 1009254400 cpu: 40.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 02:10:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 02:13:35 2008, MaxMem= 1009254400 cpu: 580.8 (Enter /share/apps//g03/l716.exe) Dipole = 6.60455787D-03 2.92557295D-03-3.59826343D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000405087 -0.000311336 -0.002065148 2 29 -0.000307567 0.000220722 -0.000002075 3 29 0.000968390 -0.000023907 0.000703640 4 29 -0.001000769 -0.000318564 0.000976742 5 29 0.000026214 -0.000974149 -0.000331784 6 29 0.000630012 -0.000454512 0.000292575 7 29 0.000486967 0.000601449 0.000160327 8 29 -0.000204731 0.000844640 0.000151794 9 29 -0.000905094 -0.000522380 0.000422106 10 29 -0.000068096 0.000876603 -0.000401572 11 7 0.000584226 0.000090685 0.000208838 12 6 -0.000399161 -0.000022008 -0.000097420 13 6 -0.000313131 0.000000442 -0.000160890 14 6 -0.000108551 0.000000888 -0.000080872 15 1 0.000063764 0.000010323 -0.000002885 16 6 -0.000002566 -0.000009410 0.000145221 17 1 0.000003711 0.000001742 0.000093019 18 6 0.000183147 -0.000000767 0.000064630 19 1 0.000024750 0.000005134 -0.000014053 20 1 -0.000026336 -0.000010311 -0.000021366 21 1 -0.000040265 -0.000005287 -0.000040826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065148 RMS 0.000476394 Leave Link 716 at Wed Jul 30 02:13:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000667504 RMS 0.000149538 Search for a local minimum. Step number 40 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 39 40 Trust test= 1.51D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00328 0.00547 0.01334 0.01912 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02177 0.02208 0.02350 0.03050 0.03155 Eigenvalues --- 0.03822 0.04466 0.05661 0.06153 0.06756 Eigenvalues --- 0.07351 0.07564 0.07698 0.07835 0.08100 Eigenvalues --- 0.08304 0.08675 0.09339 0.09460 0.09920 Eigenvalues --- 0.10353 0.10822 0.11495 0.11681 0.12269 Eigenvalues --- 0.12858 0.15661 0.15997 0.16002 0.16029 Eigenvalues --- 0.16182 0.17312 0.20018 0.22025 0.23421 Eigenvalues --- 0.24640 0.33178 0.33639 0.33968 0.34048 Eigenvalues --- 0.36606 0.41033 0.44328 0.45667 0.45986 Eigenvalues --- 0.54686 0.840111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.19538174D-05. Quartic linear search produced a step of 1.07846. Iteration 1 RMS(Cart)= 0.01609916 RMS(Int)= 0.00033255 Iteration 2 RMS(Cart)= 0.00030271 RMS(Int)= 0.00024275 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72413 0.00065 -0.00353 0.00324 -0.00044 4.72369 R2 5.00934 0.00024 -0.04434 -0.00786 -0.05194 4.95740 R3 5.69636 0.00066 0.03804 0.02014 0.05788 5.75425 R4 4.67552 0.00044 -0.00459 0.00121 -0.00344 4.67208 R5 3.87366 -0.00009 0.00094 -0.00059 0.00034 3.87401 R6 7.50814 0.00018 -0.02570 -0.00185 -0.02755 7.48059 R7 4.64028 -0.00024 0.01407 0.00554 0.01964 4.65992 R8 5.00849 0.00025 -0.00820 -0.00063 -0.00880 4.99969 R9 4.81959 0.00009 -0.02431 -0.00689 -0.03122 4.78837 R10 4.69028 0.00024 -0.00594 0.00034 -0.00554 4.68473 R11 4.83498 0.00026 -0.00644 0.00090 -0.00559 4.82939 R12 4.75670 0.00028 -0.00983 0.00002 -0.00973 4.74697 R13 4.74064 0.00046 -0.00099 0.00302 0.00193 4.74256 R14 4.70056 0.00040 -0.00860 0.00047 -0.00856 4.69199 R15 4.68827 0.00032 -0.00473 0.00136 -0.00323 4.68504 R16 4.75102 0.00042 -0.00121 0.00312 0.00203 4.75305 R17 4.72439 0.00022 -0.00072 0.00204 0.00125 4.72563 R18 4.93349 0.00015 0.00569 0.00340 0.00883 4.94232 R19 4.84178 -0.00003 -0.00025 -0.00198 -0.00215 4.83963 R20 4.57651 0.00005 -0.00158 0.00029 -0.00131 4.57520 R21 4.59948 -0.00002 -0.00261 -0.00124 -0.00383 4.59565 R22 4.63848 0.00005 -0.00333 -0.00026 -0.00325 4.63524 R23 4.61247 -0.00013 0.00476 0.00037 0.00547 4.61795 R24 4.89897 0.00003 0.00390 -0.00054 0.00333 4.90230 R25 4.84855 -0.00011 -0.00230 -0.00137 -0.00361 4.84494 R26 2.57362 -0.00012 0.00178 0.00024 0.00202 2.57563 R27 2.57268 0.00026 0.00240 0.00061 0.00302 2.57569 R28 2.65184 0.00005 -0.00079 -0.00008 -0.00087 2.65097 R29 2.05174 0.00006 -0.00050 -0.00006 -0.00055 2.05118 R30 2.65305 -0.00011 -0.00109 -0.00028 -0.00138 2.65167 R31 2.05090 0.00006 -0.00051 -0.00006 -0.00058 2.05032 R32 2.66100 -0.00011 0.00018 -0.00006 0.00013 2.66113 R33 2.05107 0.00003 -0.00012 -0.00001 -0.00013 2.05093 R34 2.66024 0.00004 0.00059 0.00015 0.00074 2.66098 R35 2.05105 0.00003 -0.00014 -0.00001 -0.00015 2.05090 R36 2.05304 0.00005 -0.00060 -0.00008 -0.00068 2.05236 A1 1.46953 -0.00008 0.00650 0.00075 0.00702 1.47655 A2 2.64181 0.00005 0.00582 0.00391 0.00780 2.64960 A3 1.32487 -0.00030 -0.00797 -0.00514 -0.01325 1.31162 A4 2.13914 0.00014 0.02520 0.00384 0.02876 2.16790 A5 2.05773 0.00005 0.00833 -0.00194 0.00641 2.06414 A6 2.60461 0.00010 -0.01203 -0.00300 -0.01462 2.58998 A7 1.38352 0.00010 0.00139 0.00148 0.00276 1.38627 A8 1.01429 0.00010 0.00286 -0.00063 0.00222 1.01651 A9 1.74842 -0.00001 0.00678 0.00153 0.00823 1.75664 A10 1.67737 -0.00014 -0.00055 -0.00166 -0.00220 1.67517 A11 1.53422 -0.00013 -0.00336 -0.00318 -0.00656 1.52766 A12 1.06205 0.00006 0.00012 -0.00194 -0.00183 1.06022 A13 1.63341 -0.00001 0.00733 0.00096 0.00818 1.64159 A14 2.21327 -0.00007 -0.00202 -0.00205 -0.00428 2.20899 A15 2.15751 -0.00005 -0.00750 -0.00386 -0.01138 2.14613 A16 1.64948 -0.00003 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-0.00025 -0.00209 2.02734 A54 2.11993 -0.00006 0.00200 0.00022 0.00222 2.12215 A55 2.13323 0.00003 -0.00005 -0.00001 -0.00007 2.13317 A56 2.03122 -0.00009 -0.00164 -0.00042 -0.00206 2.02916 A57 2.11874 0.00005 0.00169 0.00043 0.00213 2.12086 A58 2.07534 0.00001 0.00085 0.00013 0.00098 2.07632 A59 2.09052 -0.00001 -0.00052 -0.00012 -0.00064 2.08988 A60 2.11733 0.00000 -0.00033 -0.00001 -0.00034 2.11699 A61 2.07577 -0.00001 0.00065 0.00013 0.00078 2.07655 A62 2.09008 0.00002 -0.00028 -0.00003 -0.00031 2.08976 A63 2.11734 -0.00001 -0.00037 -0.00010 -0.00047 2.11687 A64 2.07469 0.00002 -0.00053 -0.00008 -0.00060 2.07409 A65 2.10408 0.00002 0.00027 0.00011 0.00038 2.10445 A66 2.10442 -0.00004 0.00026 -0.00003 0.00023 2.10464 D1 -0.86586 0.00007 0.00942 0.00214 0.01140 -0.85446 D2 0.31427 0.00011 0.00443 0.00085 0.00525 0.31953 D3 2.92701 0.00002 -0.04541 -0.00280 -0.04929 2.87772 D4 -2.17604 0.00006 -0.05041 -0.00409 -0.05544 -2.23148 D5 0.64366 0.00016 -0.00200 0.00099 -0.00075 0.64291 D6 -0.59466 -0.00013 -0.01065 -0.00369 -0.01455 -0.60921 D7 -2.02636 0.00019 0.00428 0.00713 0.01154 -2.01482 D8 3.01850 -0.00010 -0.00438 0.00245 -0.00226 3.01624 D9 -0.66420 -0.00006 -0.00268 -0.00184 -0.00462 -0.66882 D10 0.43391 -0.00004 -0.00824 -0.00311 -0.01117 0.42274 D11 2.14244 -0.00002 0.02430 0.00327 0.02705 2.16948 D12 -3.04263 0.00000 0.01874 0.00200 0.02050 -3.02213 D13 1.04962 0.00018 0.01068 0.00585 0.01650 1.06612 D14 -0.25143 -0.00014 0.00584 0.00217 0.00808 -0.24335 D15 -2.93769 0.00001 0.03819 0.00071 0.03790 -2.89979 D16 2.04444 -0.00031 0.03335 -0.00296 0.02948 2.07392 D17 -1.35287 -0.00001 0.05233 0.00516 0.05794 -1.29492 D18 1.78869 -0.00002 0.05416 0.00559 0.06020 1.84889 D19 -2.70709 -0.00009 -0.00327 -0.00395 -0.00791 -2.71500 D20 0.43447 -0.00010 -0.00144 -0.00353 -0.00566 0.42882 D21 2.53978 -0.00005 -0.01022 -0.00178 -0.01229 2.52749 D22 -0.60184 -0.00005 -0.00839 -0.00136 -0.01004 -0.61188 D23 1.47240 0.00018 -0.02062 0.00573 -0.01436 1.45804 D24 -1.66922 0.00018 -0.01879 0.00615 -0.01211 -1.68134 D25 -0.50553 0.00003 -0.00058 0.00034 -0.00016 -0.50570 D26 0.50339 -0.00006 0.00069 -0.00029 0.00042 0.50381 D27 0.52023 -0.00018 -0.01638 -0.00693 -0.02320 0.49704 D28 -0.76878 -0.00001 -0.01084 -0.00289 -0.01369 -0.78247 D29 -0.05260 0.00001 0.01844 0.00594 0.02446 -0.02815 D30 -1.19419 0.00016 0.01323 0.00388 0.01725 -1.17694 D31 1.34753 0.00002 0.00305 0.00265 0.00568 1.35321 D32 0.14495 0.00007 -0.00644 -0.00120 -0.00758 0.13737 D33 -0.75622 -0.00011 0.00087 -0.00014 0.00078 -0.75544 D34 0.33043 -0.00009 -0.00307 -0.00041 -0.00346 0.32697 D35 0.25817 -0.00015 0.00399 0.00044 0.00450 0.26267 D36 1.34483 -0.00013 0.00005 0.00018 0.00025 1.34508 D37 1.61093 -0.00006 -0.00495 -0.00097 -0.00581 1.60513 D38 0.37825 0.00002 0.01180 0.00343 0.01509 0.39334 D39 0.94135 -0.00008 -0.00468 0.00007 -0.00450 0.93685 D40 -0.29134 0.00001 0.01207 0.00447 0.01640 -0.27494 D41 -1.74183 -0.00019 -0.00831 -0.00505 -0.01328 -1.75511 D42 -0.18830 0.00014 0.00871 0.00412 0.01288 -0.17542 D43 -1.04257 -0.00016 -0.00648 -0.00521 -0.01161 -1.05418 D44 0.51097 0.00017 0.01054 0.00396 0.01455 0.52552 D45 -0.25333 0.00014 -0.00290 -0.00012 -0.00302 -0.25635 D46 -1.38398 0.00004 -0.00263 -0.00178 -0.00439 -1.38836 D47 0.71451 0.00014 -0.00444 -0.00088 -0.00537 0.70914 D48 -0.41614 0.00004 -0.00417 -0.00253 -0.00673 -0.42287 D49 0.69532 0.00010 -0.00710 -0.00249 -0.00970 0.68562 D50 -0.45375 0.00005 -0.00716 -0.00372 -0.01095 -0.46471 D51 -0.25897 0.00014 -0.00394 -0.00048 -0.00448 -0.26344 D52 -1.40804 0.00009 -0.00400 -0.00171 -0.00573 -1.41377 D53 -1.65339 -0.00006 0.01388 0.00420 0.01773 -1.63566 D54 -0.42558 0.00025 0.02891 0.01105 0.03997 -0.38561 D55 -0.72797 -0.00012 0.00030 -0.00190 -0.00177 -0.72974 D56 0.49983 0.00019 0.01533 0.00495 0.02047 0.52030 D57 1.82254 0.00004 0.00458 0.00165 0.00621 1.82874 D58 0.84337 0.00006 0.01621 0.00553 0.02137 0.86474 D59 0.72926 0.00000 0.00129 0.00173 0.00319 0.73245 D60 -0.24991 0.00002 0.01292 0.00560 0.01835 -0.23156 D61 0.25265 -0.00015 0.00299 0.00010 0.00311 0.25576 D62 1.34062 -0.00013 -0.00242 -0.00072 -0.00308 1.33754 D63 -0.76481 -0.00014 -0.00190 -0.00088 -0.00279 -0.76760 D64 0.32316 -0.00012 -0.00731 -0.00170 -0.00899 0.31417 D65 -0.92528 -0.00005 -0.01987 -0.00590 -0.02582 -0.95110 D66 -0.00761 -0.00007 -0.02245 -0.00758 -0.02996 -0.03757 D67 0.05194 -0.00013 -0.00143 0.00094 -0.00047 0.05146 D68 0.96960 -0.00015 -0.00401 -0.00074 -0.00462 0.96499 D69 2.12030 0.00003 0.00247 0.00222 0.00485 2.12515 D70 0.85971 -0.00017 -0.01864 -0.00549 -0.02436 0.83535 D71 0.18688 0.00018 0.01129 0.00332 0.01490 0.20178 D72 -1.07371 -0.00001 -0.00983 -0.00440 -0.01432 -1.08802 D73 -0.14843 -0.00013 -0.01964 -0.00682 -0.02651 -0.17494 D74 0.94166 0.00001 -0.01083 -0.00332 -0.01409 0.92758 D75 -1.11505 -0.00010 -0.01327 -0.00479 -0.01829 -1.13334 D76 -0.02495 0.00003 -0.00447 -0.00129 -0.00587 -0.03082 D77 -1.04312 0.00000 0.00450 0.00192 0.00633 -1.03679 D78 0.05210 0.00007 0.00644 0.00240 0.00879 0.06089 D79 0.02510 -0.00003 0.00446 0.00129 0.00584 0.03093 D80 1.12032 0.00003 0.00639 0.00177 0.00830 1.12862 D81 1.13141 0.00003 0.00682 0.00260 0.00946 1.14088 D82 0.06295 0.00004 0.00832 0.00271 0.01104 0.07399 D83 0.02494 -0.00003 0.00444 0.00128 0.00582 0.03076 D84 -1.04353 -0.00001 0.00594 0.00140 0.00740 -1.03613 D85 -0.18670 -0.00013 -0.01696 -0.00699 -0.02389 -0.21059 D86 0.92311 0.00000 -0.00994 -0.00368 -0.01351 0.90960 D87 -1.13463 -0.00010 -0.01145 -0.00459 -0.01618 -1.15080 D88 -0.02482 0.00003 -0.00442 -0.00129 -0.00580 -0.03062 D89 -2.05956 0.00006 0.00529 0.00011 0.00507 -2.05449 D90 -0.00405 -0.00003 0.00810 0.00371 0.01158 0.00754 D91 -1.11620 -0.00002 -0.01119 -0.00533 -0.01660 -1.13280 D92 0.93932 -0.00011 -0.00838 -0.00172 -0.01009 0.92923 D93 0.81672 0.00008 0.00221 0.00012 0.00227 0.81900 D94 -0.05014 0.00018 -0.00157 -0.00132 -0.00289 -0.05303 D95 -0.18318 -0.00013 -0.00116 -0.00163 -0.00283 -0.18601 D96 -1.05004 -0.00003 -0.00494 -0.00307 -0.00799 -1.05803 D97 -3.14132 0.00000 0.00188 0.00042 0.00230 -3.13902 D98 0.00047 -0.00001 0.00176 0.00038 0.00213 0.00261 D99 0.00030 0.00000 0.00011 0.00001 0.00013 0.00043 D100 -3.14109 0.00000 -0.00001 -0.00003 -0.00004 -3.14112 D101 3.14119 0.00001 -0.00193 -0.00042 -0.00235 3.13884 D102 -0.00058 0.00001 -0.00202 -0.00038 -0.00239 -0.00298 D103 -0.00043 0.00000 -0.00010 0.00000 -0.00010 -0.00054 D104 3.14098 0.00000 -0.00019 0.00004 -0.00015 3.14083 D105 0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00003 D106 -3.14146 0.00000 0.00002 -0.00002 0.00000 -3.14146 D107 3.14144 0.00000 0.00010 0.00004 0.00014 3.14158 D108 -0.00008 0.00000 0.00014 0.00003 0.00017 0.00009 D109 0.00020 0.00000 0.00001 -0.00002 -0.00001 0.00019 D110 -3.14132 0.00000 -0.00002 -0.00003 -0.00005 -3.14137 D111 -3.14121 0.00000 0.00010 -0.00006 0.00003 -3.14117 D112 0.00046 0.00000 0.00007 -0.00007 -0.00001 0.00046 D113 -0.00030 0.00000 -0.00007 -0.00001 -0.00008 -0.00038 D114 3.14133 0.00000 -0.00019 -0.00003 -0.00022 3.14111 D115 3.14122 0.00000 -0.00011 0.00000 -0.00011 3.14110 D116 -0.00033 0.00000 -0.00024 -0.00002 -0.00025 -0.00059 D117 0.00018 0.00000 0.00008 0.00002 0.00010 0.00028 D118 -3.14146 0.00000 0.00020 0.00004 0.00024 -3.14122 D119 -3.14149 0.00000 0.00011 0.00003 0.00014 -3.14135 D120 0.00006 0.00000 0.00023 0.00005 0.00028 0.00034 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.088772 0.001800 NO RMS Displacement 0.015961 0.001200 NO Predicted change in Energy=-4.834456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 02:13:57 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.776085 -0.110056 0.033074 2 29 0 -1.159431 0.074964 6.143570 3 29 0 2.266304 0.007770 4.161145 4 29 0 -1.982480 -0.028856 3.821376 5 29 0 0.133731 -1.252761 4.255522 6 29 0 1.580342 -1.302916 2.077239 7 29 0 -0.820620 -1.056101 1.887112 8 29 0 -1.036262 1.385875 1.969493 9 29 0 1.390270 1.121539 2.086976 10 29 0 0.101055 1.269235 4.298164 11 7 0 0.318088 -0.055470 -1.964401 12 6 0 1.333513 -0.032207 -2.873273 13 6 0 -0.967421 -0.039021 -2.417123 14 6 0 1.099863 0.008518 -4.255911 15 1 0 2.339894 -0.047029 -2.466879 16 6 0 -1.278518 0.001615 -3.784802 17 1 0 -1.743593 -0.059351 -1.659276 18 6 0 -0.228574 0.026054 -4.722809 19 1 0 1.939368 0.025777 -4.943535 20 1 0 -2.316792 0.013655 -4.100542 21 1 0 -0.439514 0.057961 -5.787713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.412380 0.000000 3 Cu 4.390399 3.958559 0.000000 4 Cu 4.686951 2.465923 4.262506 0.000000 5 Cu 4.421251 2.645723 2.479055 2.482897 0.000000 6 Cu 2.499671 5.093128 2.555602 4.166407 2.615361 7 Cu 2.623343 4.417186 3.978963 2.479219 2.561020 8 Cu 3.045017 4.376823 4.196362 2.515207 3.682012 9 Cu 2.472360 4.904309 2.511989 3.963205 3.452358 10 Cu 4.533112 2.533896 2.509656 2.500697 2.522568 11 N 2.050036 8.242528 6.428208 6.226439 6.336792 12 C 2.960345 9.355732 7.096107 7.470887 7.331367 13 C 3.008043 8.563605 7.330264 6.320547 6.870945 14 C 4.302822 10.642275 8.497494 8.645507 8.658448 15 H 2.949447 9.295160 6.628659 7.630557 7.177159 16 C 4.337055 9.929357 8.700797 7.638746 8.259220 17 H 3.035688 7.825835 7.068315 5.485941 6.319288 18 C 4.862745 10.906287 9.227643 8.722517 9.076181 19 H 5.112564 11.512118 9.110565 9.602476 9.461375 20 H 5.164105 10.309466 9.447766 7.929083 8.799584 21 H 5.948737 11.952995 10.310371 9.732568 10.144613 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421092 0.000000 8 Cu 3.753375 2.452863 0.000000 9 Cu 2.431914 3.109678 2.443713 0.000000 10 Cu 3.706313 3.474168 2.594187 2.563834 0.000000 11 N 4.414098 4.139091 4.403097 4.352997 6.404816 12 C 5.116952 5.324464 5.574870 5.092979 7.392038 13 C 5.318629 4.425205 4.612750 5.214645 6.924468 14 C 6.485330 6.523680 6.724269 6.446345 8.703978 15 H 4.775268 5.473967 5.756131 4.796346 7.246431 16 C 6.651196 5.787836 5.923409 6.546330 8.297254 17 H 5.153305 3.797665 3.969504 5.024939 6.376438 18 C 7.160935 6.724034 6.876655 7.084767 9.112196 19 H 7.154411 7.446189 7.648149 7.136546 9.504451 20 H 7.421994 6.263778 6.353588 7.297610 8.829538 21 H 8.233425 7.764620 7.892636 8.154143 10.172724 11 12 13 14 15 11 N 0.000000 12 C 1.362967 0.000000 13 C 1.362997 2.345724 0.000000 14 C 2.422041 1.402832 2.767140 0.000000 15 H 2.083328 1.085439 3.307700 2.177475 0.000000 16 C 2.422038 2.766719 1.403203 2.424600 3.851259 17 H 2.084142 3.308038 1.084983 3.851281 4.162601 18 C 2.813237 2.421630 2.422049 1.408207 3.419297 19 H 3.392696 2.157870 3.851802 1.085308 2.509890 20 H 3.392709 3.851367 2.158119 3.420190 4.935308 21 H 3.899300 3.412582 3.413059 2.172221 4.331752 16 17 18 19 20 16 C 0.000000 17 H 2.176666 0.000000 18 C 1.408132 3.418745 0.000000 19 H 3.420239 4.935363 2.179149 0.000000 20 H 1.085288 2.508718 2.178997 4.338857 0.000000 21 H 2.172269 4.331094 1.086063 2.524431 2.524417 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2952403 0.0950138 0.0857459 Leave Link 202 at Wed Jul 30 02:14:09 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.7539650255 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 02:14:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6771 LenP2D= 26317. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 02:14:36 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:14:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2355.60413552579 Leave Link 401 at Wed Jul 30 02:15:13 2008, MaxMem= 1009254400 cpu: 51.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07786465100 DIIS: error= 9.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07786465100 IErMin= 1 ErrMin= 9.20D-04 ErrMax= 9.20D-04 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=1.21D-02 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.82D-04 CP: 1.00D+00 E= -2210.07854022561 Delta-E= -0.000675574607 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07854022561 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.588D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.588D-01 0.941D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=3.49D-03 DE=-6.76D-04 OVMax= 2.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 1.01D+00 E= -2210.07846662996 Delta-E= 0.000073595649 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.07854022561 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.81D-05 IDIUse=3 WtCom= 3.38D-01 WtEn= 6.62D-01 Coeff-Com: -0.283D-01 0.723D+00 0.306D+00 Coeff-En: 0.000D+00 0.747D+00 0.253D+00 Coeff: -0.957D-02 0.739D+00 0.271D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=2.09D-03 DE= 7.36D-05 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.05D-05 CP: 1.00D+00 1.04D+00 4.51D-01 E= -2210.07856992570 Delta-E= -0.000103295742 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.07856992570 IErMin= 4 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.374D+00 0.134D+00 0.511D+00 Coeff: -0.190D-01 0.374D+00 0.134D+00 0.511D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=3.73D-04 DE=-1.03D-04 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 1.05D+00 4.13D-01 7.77D-01 E= -2210.07857165825 Delta-E= -0.000001732545 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07857165825 IErMin= 5 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-02 0.114D+00 0.305D-01 0.397D+00 0.466D+00 Coeff: -0.766D-02 0.114D+00 0.305D-01 0.397D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=1.59D-04 DE=-1.73D-06 OVMax= 7.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.83D-06 CP: 1.00D+00 1.05D+00 4.19D-01 8.29D-01 8.08D-01 E= -2210.07857220727 Delta-E= -0.000000549018 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07857220727 IErMin= 6 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 8.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.295D-01-0.216D-01 0.171D+00 0.399D+00 0.481D+00 Coeff: 0.138D-03-0.295D-01-0.216D-01 0.171D+00 0.399D+00 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=9.85D-05 DE=-5.49D-07 OVMax= 3.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.05D+00 4.26D-01 8.88D-01 9.42D-01 CP: 6.58D-01 E= -2210.07857249965 Delta-E= -0.000000292384 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07857249965 IErMin= 7 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-03-0.334D-01-0.190D-01 0.746D-01 0.214D+00 0.318D+00 Coeff-Com: 0.444D+00 Coeff: 0.943D-03-0.334D-01-0.190D-01 0.746D-01 0.214D+00 0.318D+00 Coeff: 0.444D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.52D-05 DE=-2.92D-07 OVMax= 1.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.05D+00 4.29D-01 9.20D-01 9.44D-01 CP: 6.76D-01 8.73D-01 E= -2210.07857253065 Delta-E= -0.000000030999 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07857253065 IErMin= 8 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.165D-01-0.802D-02 0.881D-02 0.406D-01 0.853D-01 Coeff-Com: 0.279D+00 0.610D+00 Coeff: 0.693D-03-0.165D-01-0.802D-02 0.881D-02 0.406D-01 0.853D-01 Coeff: 0.279D+00 0.610D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=1.70D-05 DE=-3.10D-08 OVMax= 1.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.66D-07 CP: 1.00D+00 1.05D+00 4.30D-01 9.32D-01 9.65D-01 CP: 7.06D-01 9.56D-01 9.12D-01 E= -2210.07857253675 Delta-E= -0.000000006105 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07857253675 IErMin= 9 ErrMin= 9.69D-07 ErrMax= 9.69D-07 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.287D-02-0.838D-03-0.102D-01-0.230D-01-0.190D-01 Coeff-Com: 0.713D-01 0.391D+00 0.593D+00 Coeff: 0.231D-03-0.287D-02-0.838D-03-0.102D-01-0.230D-01-0.190D-01 Coeff: 0.713D-01 0.391D+00 0.593D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=6.78D-06 DE=-6.10D-09 OVMax= 6.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.05D+00 4.31D-01 9.35D-01 9.79D-01 CP: 7.21D-01 1.00D+00 1.05D+00 9.47D-01 E= -2210.07857253812 Delta-E= -0.000000001363 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07857253812 IErMin=10 ErrMin= 9.02D-07 ErrMax= 9.02D-07 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-04 0.112D-02 0.842D-03-0.767D-02-0.219D-01-0.274D-01 Coeff-Com: -0.893D-02 0.141D+00 0.427D+00 0.496D+00 Coeff: 0.251D-04 0.112D-02 0.842D-03-0.767D-02-0.219D-01-0.274D-01 Coeff: -0.893D-02 0.141D+00 0.427D+00 0.496D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.12D-06 DE=-1.36D-09 OVMax= 2.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.05D+00 4.31D-01 9.37D-01 9.80D-01 CP: 7.24D-01 1.03D+00 1.09D+00 9.82D-01 7.63D-01 E= -2210.07857253845 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07857253845 IErMin=11 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.133D-02 0.739D-03-0.346D-02-0.118D-01-0.170D-01 Coeff-Com: -0.196D-01 0.329D-01 0.211D+00 0.364D+00 0.442D+00 Coeff: -0.201D-04 0.133D-02 0.739D-03-0.346D-02-0.118D-01-0.170D-01 Coeff: -0.196D-01 0.329D-01 0.211D+00 0.364D+00 0.442D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=1.30D-06 DE=-3.35D-10 OVMax= 8.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 1.05D+00 4.31D-01 9.37D-01 9.81D-01 CP: 7.25D-01 1.04D+00 1.10D+00 9.98D-01 8.23D-01 CP: 7.03D-01 E= -2210.07857253862 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07857253862 IErMin=12 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.748D-03 0.360D-03-0.821D-03-0.380D-02-0.637D-02 Coeff-Com: -0.138D-01-0.127D-01 0.565D-01 0.155D+00 0.332D+00 0.493D+00 Coeff: -0.216D-04 0.748D-03 0.360D-03-0.821D-03-0.380D-02-0.637D-02 Coeff: -0.138D-01-0.127D-01 0.565D-01 0.155D+00 0.332D+00 0.493D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=7.35D-07 DE=-1.68D-10 OVMax= 3.99D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 1.05D+00 4.31D-01 9.37D-01 9.81D-01 CP: 7.25D-01 1.04D+00 1.11D+00 1.02D+00 8.24D-01 CP: 7.92D-01 7.13D-01 E= -2210.07857253857 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 9.30D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.07857253862 IErMin=13 ErrMin= 9.30D-08 ErrMax= 9.30D-08 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.336D-03 0.146D-03-0.460D-04-0.937D-03-0.182D-02 Coeff-Com: -0.686D-02-0.143D-01 0.734D-02 0.544D-01 0.165D+00 0.347D+00 Coeff-Com: 0.450D+00 Coeff: -0.127D-04 0.336D-03 0.146D-03-0.460D-04-0.937D-03-0.182D-02 Coeff: -0.686D-02-0.143D-01 0.734D-02 0.544D-01 0.165D+00 0.347D+00 Coeff: 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.44D-07 DE= 5.09D-11 OVMax= 1.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.77D-09 CP: 1.00D+00 1.05D+00 4.31D-01 9.37D-01 9.81D-01 CP: 7.26D-01 1.04D+00 1.11D+00 1.03D+00 8.40D-01 CP: 7.88D-01 7.92D-01 8.65D-01 E= -2210.07857253851 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.07857253862 IErMin=14 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05 0.210D-05-0.837D-05 0.256D-03 0.537D-03 0.688D-03 Coeff-Com: -0.667D-03-0.576D-02-0.113D-01-0.841D-02 0.203D-01 0.108D+00 Coeff-Com: 0.320D+00 0.576D+00 Coeff: -0.224D-05 0.210D-05-0.837D-05 0.256D-03 0.537D-03 0.688D-03 Coeff: -0.667D-03-0.576D-02-0.113D-01-0.841D-02 0.203D-01 0.108D+00 Coeff: 0.320D+00 0.576D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=1.74D-07 DE= 5.82D-11 OVMax= 8.24D-07 SCF Done: E(RB+HF-LYP) = -2210.07857254 A.U. after 14 cycles Convg = 0.7332D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521059546488D+03 PE=-1.274493579602D+04 EE= 5.333043711968D+03 Leave Link 502 at Wed Jul 30 02:24:47 2008, MaxMem= 1009254400 cpu: 2230.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6771 LenP2D= 26317. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 02:25:14 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 02:25:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 02:28:09 2008, MaxMem= 1009254400 cpu: 611.9 (Enter /share/apps//g03/l716.exe) Dipole = 9.02218014D-03 8.19242289D-03-3.62087019D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000840858 -0.000225464 -0.002819460 2 29 -0.000752118 0.000187328 0.000018402 3 29 0.001275137 -0.000000123 0.000909356 4 29 -0.000974211 -0.000331295 0.001319717 5 29 0.000226984 -0.001486264 -0.000376651 6 29 0.000500148 -0.000821296 0.000324343 7 29 0.000426433 0.000489321 0.000401334 8 29 -0.000149859 0.001101104 0.000234210 9 29 -0.001258090 -0.000275150 0.000478950 10 29 0.000040335 0.001343445 -0.000596208 11 7 -0.000098053 0.000085175 -0.000954488 12 6 -0.001430795 -0.000047538 0.001099399 13 6 0.001404611 -0.000037623 0.000691218 14 6 -0.000065579 0.000010796 -0.000543561 15 1 0.000333837 0.000011668 -0.000127165 16 6 -0.000091119 0.000005591 -0.000477202 17 1 -0.000291982 0.000004943 0.000086110 18 6 0.000176882 -0.000012152 0.000741835 19 1 0.000065081 0.000010917 -0.000087450 20 1 -0.000098968 -0.000005518 -0.000063573 21 1 -0.000079531 -0.000007864 -0.000259118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819460 RMS 0.000712603 Leave Link 716 at Wed Jul 30 02:28:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000995470 RMS 0.000216294 Search for a local minimum. Step number 41 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 Trust test= 1.48D+00 RLast= 2.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00312 0.00476 0.01330 0.01905 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02176 0.02208 0.02350 0.03050 0.03157 Eigenvalues --- 0.03822 0.04462 0.05649 0.06175 0.06700 Eigenvalues --- 0.07314 0.07543 0.07687 0.07810 0.08054 Eigenvalues --- 0.08136 0.08589 0.09327 0.09463 0.09901 Eigenvalues --- 0.10185 0.10841 0.11343 0.11525 0.12252 Eigenvalues --- 0.12848 0.14834 0.16000 0.16002 0.16013 Eigenvalues --- 0.16150 0.18735 0.20333 0.22030 0.23542 Eigenvalues --- 0.24853 0.33179 0.33639 0.33968 0.34055 Eigenvalues --- 0.36585 0.41034 0.44448 0.45717 0.46031 Eigenvalues --- 0.54745 0.985691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.95606767D-05. Quartic linear search produced a step of 1.03235. Iteration 1 RMS(Cart)= 0.02100661 RMS(Int)= 0.00055593 Iteration 2 RMS(Cart)= 0.00048775 RMS(Int)= 0.00038240 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00038240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72369 0.00087 -0.00045 0.00457 0.00367 4.72736 R2 4.95740 0.00051 -0.05362 -0.00880 -0.06187 4.89553 R3 5.75425 0.00086 0.05976 0.02964 0.08876 5.84301 R4 4.67208 0.00059 -0.00355 0.00220 -0.00144 4.67064 R5 3.87401 -0.00007 0.00036 -0.00034 0.00001 3.87402 R6 7.48059 0.00026 -0.02844 -0.00649 -0.03498 7.44561 R7 4.65992 -0.00039 0.02028 0.00780 0.02815 4.68806 R8 4.99969 0.00040 -0.00909 0.00221 -0.00678 4.99291 R9 4.78837 0.00027 -0.03223 -0.00546 -0.03775 4.75062 R10 4.68473 0.00035 -0.00572 -0.00075 -0.00643 4.67831 R11 4.82939 0.00038 -0.00577 0.00033 -0.00553 4.82386 R12 4.74697 0.00041 -0.01005 -0.00100 -0.01093 4.73605 R13 4.74256 0.00058 0.00199 0.00299 0.00487 4.74743 R14 4.69199 0.00048 -0.00884 -0.00096 -0.01068 4.68132 R15 4.68504 0.00037 -0.00333 0.00138 -0.00160 4.68345 R16 4.75305 0.00054 0.00209 0.00473 0.00706 4.76011 R17 4.72563 0.00027 0.00129 0.00176 0.00286 4.72849 R18 4.94232 0.00016 0.00911 0.00433 0.01301 4.95533 R19 4.83963 -0.00004 -0.00222 -0.00162 -0.00362 4.83601 R20 4.57520 0.00001 -0.00135 0.00020 -0.00100 4.57420 R21 4.59565 0.00019 -0.00396 0.00002 -0.00381 4.59184 R22 4.63524 0.00019 -0.00335 -0.00022 -0.00285 4.63239 R23 4.61795 -0.00026 0.00565 0.00054 0.00676 4.62471 R24 4.90230 -0.00003 0.00344 -0.00037 0.00297 4.90528 R25 4.84494 -0.00014 -0.00373 -0.00178 -0.00549 4.83945 R26 2.57563 -0.00100 0.00208 0.00036 0.00244 2.57808 R27 2.57569 -0.00091 0.00311 0.00073 0.00385 2.57954 R28 2.65097 0.00038 -0.00090 -0.00013 -0.00103 2.64993 R29 2.05118 0.00026 -0.00057 -0.00010 -0.00067 2.05052 R30 2.65167 0.00033 -0.00142 -0.00033 -0.00176 2.64991 R31 2.05032 0.00027 -0.00060 -0.00009 -0.00068 2.04964 R32 2.66113 -0.00030 0.00013 -0.00003 0.00010 2.66123 R33 2.05093 0.00011 -0.00014 -0.00002 -0.00016 2.05078 R34 2.66098 -0.00029 0.00076 0.00018 0.00095 2.66193 R35 2.05090 0.00011 -0.00016 -0.00002 -0.00018 2.05072 R36 2.05236 0.00027 -0.00070 -0.00012 -0.00082 2.05155 A1 1.47655 -0.00012 0.00725 0.00065 0.00753 1.48407 A2 2.64960 0.00004 0.00805 0.00357 0.00862 2.65822 A3 1.31162 -0.00036 -0.01368 -0.00747 -0.02141 1.29021 A4 2.16790 0.00018 0.02969 0.00931 0.03839 2.20629 A5 2.06414 0.00010 0.00661 0.00128 0.00793 2.07207 A6 2.58998 0.00013 -0.01510 -0.00429 -0.01845 2.57153 A7 1.38627 0.00009 0.00285 0.00067 0.00329 1.38956 A8 1.01651 0.00017 0.00229 0.00075 0.00302 1.01953 A9 1.75664 -0.00003 0.00849 0.00338 0.01172 1.76837 A10 1.67517 -0.00017 -0.00227 -0.00081 -0.00311 1.67206 A11 1.52766 -0.00012 -0.00677 -0.00268 -0.00951 1.51815 A12 1.06022 0.00014 -0.00189 0.00018 -0.00173 1.05849 A13 1.64159 0.00000 0.00844 0.00292 0.01119 1.65278 A14 2.20899 -0.00005 -0.00442 -0.00149 -0.00631 2.20268 A15 2.14613 -0.00002 -0.01175 -0.00395 -0.01574 2.13039 A16 1.65626 0.00000 0.00700 0.00187 0.00886 1.66512 A17 1.06146 0.00016 -0.00141 0.00036 -0.00094 1.06052 A18 1.54417 -0.00012 -0.00834 -0.00380 -0.01201 1.53215 A19 2.63487 -0.00014 0.00238 0.00057 0.00240 2.63727 A20 2.02559 -0.00016 0.00593 0.00174 0.00741 2.03300 A21 2.06678 -0.00011 0.00391 0.00091 0.00484 2.07162 A22 1.81967 -0.00008 -0.01048 -0.00376 -0.01426 1.80540 A23 1.91267 0.00005 0.00682 0.00296 0.00954 1.92221 A24 2.10418 0.00004 -0.00165 -0.00041 -0.00203 2.10215 A25 2.08747 0.00007 -0.00886 -0.00147 -0.01015 2.07732 A26 1.85244 -0.00011 -0.01103 -0.00470 -0.01568 1.83676 A27 1.50507 -0.00004 -0.01093 -0.00387 -0.01468 1.49039 A28 1.39101 -0.00024 -0.02434 -0.00936 -0.03346 1.35754 A29 2.32844 0.00021 0.02618 0.01033 0.03680 2.36524 A30 2.04258 0.00025 0.01314 0.00509 0.01811 2.06069 A31 2.03277 0.00014 0.00954 0.00397 0.01269 2.04546 A32 1.64903 0.00020 0.00669 0.00315 0.00948 1.65851 A33 1.75792 0.00018 0.02552 0.00932 0.03464 1.79256 A34 1.99962 0.00001 -0.02001 -0.00601 -0.02577 1.97385 A35 1.86275 0.00010 -0.01167 -0.00354 -0.01502 1.84772 A36 1.85179 -0.00010 -0.01234 -0.00434 -0.01700 1.83480 A37 1.37620 -0.00019 -0.02536 -0.00923 -0.03447 1.34173 A38 1.51761 -0.00002 -0.00860 -0.00295 -0.01152 1.50609 A39 2.15522 0.00013 0.00119 0.00100 0.00201 2.15723 A40 2.23987 0.00030 0.01085 0.00627 0.01703 2.25690 A41 2.01966 0.00017 0.00884 0.00325 0.01173 2.03139 A42 1.75713 0.00025 0.02386 0.00916 0.03276 1.78989 A43 1.67115 0.00021 0.00961 0.00420 0.01359 1.68474 A44 2.04525 -0.00005 0.00704 0.00280 0.00983 2.05508 A45 2.58888 -0.00022 -0.00347 -0.00175 -0.00521 2.58367 A46 2.03478 -0.00011 -0.00237 -0.00134 -0.00389 2.03089 A47 1.93033 0.00004 0.00503 0.00202 0.00694 1.93727 A48 1.79735 -0.00005 -0.00891 -0.00267 -0.01172 1.78563 A49 2.07573 0.00047 0.00140 0.00139 0.00279 2.07852 A50 2.13491 -0.00055 -0.00040 -0.00117 -0.00157 2.13333 A51 2.07255 0.00008 -0.00100 -0.00022 -0.00122 2.07132 A52 2.13370 0.00017 -0.00013 0.00001 -0.00012 2.13358 A53 2.02734 0.00016 -0.00216 -0.00035 -0.00252 2.02482 A54 2.12215 -0.00033 0.00229 0.00035 0.00264 2.12478 A55 2.13317 0.00014 -0.00007 -0.00002 -0.00009 2.13308 A56 2.02916 0.00008 -0.00213 -0.00052 -0.00265 2.02651 A57 2.12086 -0.00022 0.00220 0.00054 0.00274 2.12360 A58 2.07632 -0.00021 0.00101 0.00017 0.00118 2.07750 A59 2.08988 0.00013 -0.00066 -0.00013 -0.00079 2.08909 A60 2.11699 0.00008 -0.00035 -0.00004 -0.00039 2.11660 A61 2.07655 -0.00019 0.00081 0.00016 0.00097 2.07752 A62 2.08976 0.00013 -0.00032 -0.00004 -0.00036 2.08940 A63 2.11687 0.00006 -0.00048 -0.00012 -0.00060 2.11627 A64 2.07409 0.00002 -0.00062 -0.00009 -0.00072 2.07337 A65 2.10445 0.00002 0.00039 0.00012 0.00050 2.10496 A66 2.10464 -0.00003 0.00023 -0.00002 0.00021 2.10485 D1 -0.85446 0.00005 0.01177 0.00309 0.01457 -0.83989 D2 0.31953 0.00012 0.00542 0.00148 0.00682 0.32635 D3 2.87772 0.00003 -0.05089 -0.01266 -0.06491 2.81281 D4 -2.23148 0.00010 -0.05723 -0.01427 -0.07266 -2.30414 D5 0.64291 0.00016 -0.00077 -0.00064 -0.00087 0.64205 D6 -0.60921 -0.00021 -0.01502 -0.00692 -0.02240 -0.63162 D7 -2.01482 0.00020 0.01192 0.00581 0.01835 -1.99648 D8 3.01624 -0.00017 -0.00233 -0.00047 -0.00319 3.01305 D9 -0.66882 -0.00004 -0.00477 -0.00079 -0.00570 -0.67452 D10 0.42274 0.00001 -0.01153 -0.00274 -0.01393 0.40881 D11 2.16948 -0.00002 0.02792 0.00843 0.03536 2.20485 D12 -3.02213 0.00003 0.02116 0.00648 0.02713 -2.99500 D13 1.06612 0.00020 0.01704 0.00776 0.02485 1.09098 D14 -0.24335 -0.00017 0.00834 0.00273 0.01119 -0.23217 D15 -2.89979 0.00003 0.03913 0.00888 0.04690 -2.85289 D16 2.07392 -0.00035 0.03043 0.00384 0.03323 2.10715 D17 -1.29492 -0.00007 0.05982 0.01484 0.07528 -1.21964 D18 1.84889 -0.00007 0.06214 0.01553 0.07830 1.92719 D19 -2.71500 -0.00008 -0.00816 -0.00460 -0.01393 -2.72892 D20 0.42882 -0.00009 -0.00584 -0.00391 -0.01091 0.41791 D21 2.52749 -0.00006 -0.01269 -0.00357 -0.01638 2.51112 D22 -0.61188 -0.00006 -0.01036 -0.00288 -0.01336 -0.62524 D23 1.45804 0.00023 -0.01483 0.00095 -0.01322 1.44482 D24 -1.68134 0.00022 -0.01250 0.00164 -0.01020 -1.69154 D25 -0.50570 0.00001 -0.00017 -0.00006 -0.00007 -0.50577 D26 0.50381 -0.00006 0.00043 -0.00008 0.00039 0.50420 D27 0.49704 -0.00015 -0.02395 -0.00878 -0.03247 0.46457 D28 -0.78247 -0.00003 -0.01413 -0.00477 -0.01883 -0.80130 D29 -0.02815 -0.00007 0.02525 0.00954 0.03493 0.00679 D30 -1.17694 0.00020 0.01781 0.00720 0.02528 -1.15166 D31 1.35321 -0.00001 0.00586 0.00183 0.00766 1.36087 D32 0.13737 0.00014 -0.00782 -0.00326 -0.01096 0.12641 D33 -0.75544 -0.00013 0.00081 -0.00096 -0.00004 -0.75549 D34 0.32697 -0.00012 -0.00358 -0.00202 -0.00558 0.32139 D35 0.26267 -0.00020 0.00464 -0.00002 0.00474 0.26741 D36 1.34508 -0.00019 0.00026 -0.00109 -0.00079 1.34429 D37 1.60513 -0.00002 -0.00600 -0.00037 -0.00620 1.59893 D38 0.39334 0.00002 0.01558 0.00551 0.02084 0.41418 D39 0.93685 -0.00007 -0.00465 -0.00065 -0.00515 0.93170 D40 -0.27494 -0.00003 0.01693 0.00522 0.02189 -0.25305 D41 -1.75511 -0.00025 -0.01371 -0.00743 -0.02108 -1.77620 D42 -0.17542 0.00016 0.01330 0.00513 0.01856 -0.15686 D43 -1.05418 -0.00018 -0.01199 -0.00625 -0.01817 -1.07235 D44 0.52552 0.00022 0.01502 0.00631 0.02147 0.54699 D45 -0.25635 0.00018 -0.00312 0.00048 -0.00264 -0.25899 D46 -1.38836 0.00007 -0.00453 -0.00115 -0.00563 -1.39400 D47 0.70914 0.00018 -0.00554 -0.00019 -0.00583 0.70331 D48 -0.42287 0.00007 -0.00695 -0.00182 -0.00882 -0.43169 D49 0.68562 0.00013 -0.01001 -0.00239 -0.01260 0.67302 D50 -0.46471 0.00009 -0.01131 -0.00335 -0.01483 -0.47954 D51 -0.26344 0.00018 -0.00462 -0.00002 -0.00475 -0.26820 D52 -1.41377 0.00014 -0.00592 -0.00098 -0.00698 -1.42076 D53 -1.63566 -0.00013 0.01831 0.00635 0.02390 -1.61175 D54 -0.38561 0.00023 0.04127 0.01498 0.05630 -0.32931 D55 -0.72974 -0.00011 -0.00183 0.00007 -0.00212 -0.73187 D56 0.52030 0.00025 0.02113 0.00871 0.03027 0.55057 D57 1.82874 0.00009 0.00641 0.00217 0.00850 1.83724 D58 0.86474 0.00009 0.02206 0.00795 0.02935 0.89409 D59 0.73245 -0.00002 0.00329 0.00038 0.00392 0.73637 D60 -0.23156 -0.00002 0.01894 0.00616 0.02478 -0.20678 D61 0.25576 -0.00019 0.00321 -0.00049 0.00276 0.25852 D62 1.33754 -0.00016 -0.00318 -0.00208 -0.00521 1.33233 D63 -0.76760 -0.00018 -0.00288 -0.00248 -0.00537 -0.77298 D64 0.31417 -0.00014 -0.00928 -0.00407 -0.01334 0.30083 D65 -0.95110 0.00005 -0.02665 -0.00922 -0.03592 -0.98701 D66 -0.03757 0.00000 -0.03093 -0.01149 -0.04230 -0.07987 D67 0.05146 -0.00017 -0.00049 -0.00034 -0.00076 0.05070 D68 0.96499 -0.00022 -0.00477 -0.00261 -0.00714 0.95785 D69 2.12515 0.00002 0.00501 0.00265 0.00803 2.13318 D70 0.83535 -0.00019 -0.02515 -0.00899 -0.03455 0.80079 D71 0.20178 0.00026 0.01538 0.00717 0.02318 0.22496 D72 -1.08802 0.00005 -0.01478 -0.00447 -0.01941 -1.10743 D73 -0.17494 -0.00014 -0.02736 -0.00995 -0.03746 -0.21240 D74 0.92758 0.00001 -0.01454 -0.00465 -0.01909 0.90848 D75 -1.13334 -0.00011 -0.01888 -0.00712 -0.02644 -1.15978 D76 -0.03082 0.00004 -0.00606 -0.00182 -0.00807 -0.03889 D77 -1.03679 -0.00001 0.00654 0.00242 0.00875 -1.02804 D78 0.06089 0.00008 0.00908 0.00334 0.01235 0.07325 D79 0.03093 -0.00004 0.00603 0.00182 0.00800 0.03894 D80 1.12862 0.00004 0.00857 0.00273 0.01160 1.14022 D81 1.14088 0.00004 0.00977 0.00361 0.01344 1.15432 D82 0.07399 0.00004 0.01140 0.00393 0.01533 0.08931 D83 0.03076 -0.00004 0.00601 0.00182 0.00800 0.03876 D84 -1.03613 -0.00004 0.00764 0.00214 0.00988 -1.02625 D85 -0.21059 -0.00014 -0.02466 -0.00896 -0.03356 -0.24415 D86 0.90960 -0.00001 -0.01395 -0.00473 -0.01845 0.89114 D87 -1.15080 -0.00008 -0.01670 -0.00604 -0.02307 -1.17388 D88 -0.03062 0.00004 -0.00599 -0.00181 -0.00797 -0.03858 D89 -2.05449 0.00010 0.00524 0.00123 0.00588 -2.04861 D90 0.00754 -0.00009 0.01196 0.00274 0.01429 0.02182 D91 -1.13280 0.00004 -0.01714 -0.00568 -0.02296 -1.15575 D92 0.92923 -0.00015 -0.01041 -0.00417 -0.01455 0.91468 D93 0.81900 0.00004 0.00235 0.00173 0.00399 0.82298 D94 -0.05303 0.00024 -0.00298 -0.00007 -0.00301 -0.05604 D95 -0.18601 -0.00019 -0.00292 -0.00067 -0.00368 -0.18968 D96 -1.05803 0.00001 -0.00825 -0.00247 -0.01067 -1.06871 D97 -3.13902 0.00000 0.00237 0.00074 0.00312 -3.13591 D98 0.00261 -0.00001 0.00220 0.00062 0.00282 0.00543 D99 0.00043 0.00000 0.00013 0.00007 0.00021 0.00064 D100 -3.14112 0.00000 -0.00004 -0.00005 -0.00009 -3.14121 D101 3.13884 0.00001 -0.00243 -0.00070 -0.00312 3.13572 D102 -0.00298 0.00001 -0.00247 -0.00067 -0.00314 -0.00612 D103 -0.00054 0.00000 -0.00011 -0.00002 -0.00012 -0.00066 D104 3.14083 0.00000 -0.00015 0.00001 -0.00014 3.14069 D105 0.00003 0.00000 -0.00004 -0.00008 -0.00011 -0.00009 D106 -3.14146 0.00000 0.00000 -0.00006 -0.00006 -3.14152 D107 3.14158 0.00000 0.00014 0.00005 0.00019 -3.14141 D108 0.00009 0.00000 0.00018 0.00007 0.00025 0.00034 D109 0.00019 0.00000 -0.00001 -0.00004 -0.00005 0.00014 D110 -3.14137 0.00000 -0.00005 -0.00003 -0.00008 -3.14145 D111 -3.14117 0.00000 0.00004 -0.00007 -0.00003 -3.14120 D112 0.00046 0.00000 -0.00001 -0.00006 -0.00007 0.00039 D113 -0.00038 0.00000 -0.00008 0.00002 -0.00006 -0.00044 D114 3.14111 0.00001 -0.00023 -0.00002 -0.00024 3.14087 D115 3.14110 0.00000 -0.00012 0.00000 -0.00012 3.14099 D116 -0.00059 0.00001 -0.00026 -0.00004 -0.00030 -0.00088 D117 0.00028 0.00000 0.00010 0.00003 0.00014 0.00041 D118 -3.14122 0.00000 0.00025 0.00007 0.00032 -3.14090 D119 -3.14135 0.00000 0.00015 0.00003 0.00017 -3.14118 D120 0.00034 0.00000 0.00029 0.00006 0.00035 0.00070 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.115499 0.001800 NO RMS Displacement 0.020786 0.001200 NO Predicted change in Energy=-6.452897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 02:28:31 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.735342 -0.143812 0.032420 2 29 0 -1.098311 0.091011 6.174896 3 29 0 2.273404 0.027303 4.137384 4 29 0 -1.977686 -0.049107 3.859401 5 29 0 0.153249 -1.244093 4.269123 6 29 0 1.587150 -1.310748 2.074659 7 29 0 -0.812141 -1.037239 1.908136 8 29 0 -1.084986 1.397141 2.000226 9 29 0 1.343870 1.106938 2.075484 10 29 0 0.098675 1.273523 4.307094 11 7 0 0.303758 -0.072727 -1.970417 12 6 0 1.329552 -0.046942 -2.869463 13 6 0 -0.978257 -0.044139 -2.438324 14 6 0 1.110275 0.008525 -4.253385 15 1 0 2.330224 -0.071680 -2.450589 16 6 0 -1.273052 0.011452 -3.808134 17 1 0 -1.760944 -0.067157 -1.687808 18 6 0 -0.212708 0.038659 -4.735052 19 1 0 1.957272 0.027263 -4.931586 20 1 0 -2.307541 0.032693 -4.135285 21 1 0 -0.411834 0.082332 -5.801372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.414627 0.000000 3 Cu 4.386986 3.940047 0.000000 4 Cu 4.692044 2.480817 4.260854 0.000000 5 Cu 4.415779 2.642135 2.475653 2.477247 0.000000 6 Cu 2.501611 5.097898 2.552676 4.181518 2.622248 7 Cu 2.590604 4.422678 3.952642 2.478373 2.559106 8 Cu 3.091988 4.374245 4.209831 2.518944 3.695570 9 Cu 2.471597 4.878681 2.506207 3.943543 3.428845 10 Cu 4.548299 2.513920 2.512232 2.502210 2.518493 11 N 2.050042 8.266724 6.418313 6.260377 6.350323 12 C 2.963678 9.365574 7.070521 7.497695 7.333230 13 C 3.008477 8.615117 7.336098 6.376537 6.907245 14 C 4.304870 10.659911 8.471023 8.680790 8.667070 15 H 2.951979 9.283335 6.588961 7.640325 7.160188 16 C 4.336774 9.984876 8.701083 7.700082 8.297759 17 H 3.032574 7.892162 7.086448 5.551471 6.366659 18 C 4.864245 10.945958 9.214174 8.774250 9.102447 19 H 5.115049 11.519314 9.074478 9.631779 9.461706 20 H 5.163337 10.381015 9.456327 8.001906 8.849844 21 H 5.949814 11.995929 10.295261 9.787732 10.173180 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.420565 0.000000 8 Cu 3.805064 2.451353 0.000000 9 Cu 2.429895 3.045305 2.447289 0.000000 10 Cu 3.725289 3.453144 2.595761 2.560927 0.000000 11 N 4.420682 4.149541 4.455909 4.340824 6.423518 12 C 5.109589 5.328507 5.623988 5.077808 7.400111 13 C 5.343466 4.461565 4.667912 5.204970 6.956772 14 C 6.481670 6.538628 6.771638 6.427726 8.712368 15 H 4.750297 5.459418 5.799211 4.779892 7.242628 16 C 6.673547 5.829917 5.974324 6.531870 8.326547 17 H 5.187718 3.843450 4.025256 5.018041 6.418291 18 C 7.171650 6.756392 6.926060 7.067358 9.131388 19 H 7.142460 7.455509 7.692978 7.116248 9.505827 20 H 7.452306 6.316955 6.403191 7.284260 8.865850 21 H 8.244300 7.800654 7.940201 8.134935 10.191204 11 12 13 14 15 11 N 0.000000 12 C 1.364259 0.000000 13 C 1.365033 2.347737 0.000000 14 C 2.422605 1.402284 2.767523 0.000000 15 H 2.082578 1.085086 3.308618 2.178252 0.000000 16 C 2.422936 2.767320 1.402274 2.424563 3.851420 17 H 2.083961 3.308759 1.084621 3.851209 4.161672 18 C 2.814668 2.422049 2.422371 1.408260 3.420154 19 H 3.393027 2.156824 3.852114 1.085224 2.510822 20 H 3.393619 3.851894 2.156983 3.419941 4.935378 21 H 3.900299 3.412511 3.412759 2.172217 4.332476 16 17 18 19 20 16 C 0.000000 17 H 2.177154 0.000000 18 C 1.408633 3.419638 0.000000 19 H 3.420145 4.935194 2.178892 0.000000 20 H 1.085194 2.509757 2.179008 4.338520 0.000000 21 H 2.172491 4.331726 1.085632 2.524327 2.524284 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2971995 0.0946135 0.0854568 Leave Link 202 at Wed Jul 30 02:28:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.8956626150 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 02:28:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6771 LenP2D= 26311. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 02:29:11 2008, MaxMem= 1009254400 cpu: 27.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:29:22 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2356.15815919292 Leave Link 401 at Wed Jul 30 02:29:48 2008, MaxMem= 1009254400 cpu: 51.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07745880524 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07745880524 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 5.75D-04 BMatP= 5.75D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.51D-04 MaxDP=1.74D-02 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.25D-04 CP: 1.00D+00 E= -2210.07802145999 Delta-E= -0.000562654750 Rises=F Damp=T DIIS: error= 6.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07802145999 IErMin= 2 ErrMin= 6.47D-04 ErrMax= 6.47D-04 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 5.75D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 Coeff-Com: -0.876D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.870D+00 0.187D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=7.40D-03 DE=-5.63D-04 OVMax= 3.89D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 1.00D+00 2.03D+00 E= -2210.07847569139 Delta-E= -0.000454231401 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07847569139 IErMin= 3 ErrMin= 5.31D-04 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: -0.752D+00 0.145D+01 0.302D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D+00 0.439D+00 0.789D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=8.79D-03 DE=-4.54D-04 OVMax= 7.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 2.18D+00 -7.89D-01 E= -2210.07784360855 Delta-E= 0.000632082838 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07847569139 IErMin= 3 ErrMin= 5.31D-04 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.62D-04 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.362D+00 0.688D+00 0.500D+00 0.175D+00 Coeff-En: 0.000D+00 0.000D+00 0.736D+00 0.264D+00 Coeff: -0.838D-01 0.159D+00 0.681D+00 0.244D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=4.52D-03 DE= 6.32D-04 OVMax= 4.27D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 2.12D+00 1.61D-01 3.48D-01 E= -2210.07863572251 Delta-E= -0.000792113959 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07863572251 IErMin= 5 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.923D-01 0.169D+00 0.461D+00 0.146D+00 0.316D+00 Coeff-En: 0.000D+00 0.000D+00 0.208D+00 0.000D+00 0.792D+00 Coeff: -0.921D-01 0.168D+00 0.461D+00 0.145D+00 0.317D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=1.31D-03 DE=-7.92D-04 OVMax= 4.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 2.10D+00 4.14D-01 2.84D-01 5.54D-01 E= -2210.07866819797 Delta-E= -0.000032475462 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07866819797 IErMin= 6 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-01-0.110D+00 0.209D+00 0.607D-01 0.267D+00 0.518D+00 Coeff: 0.555D-01-0.110D+00 0.209D+00 0.607D-01 0.267D+00 0.518D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=1.33D-04 DE=-3.25D-05 OVMax= 5.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 2.10D+00 4.23D-01 3.05D-01 6.49D-01 CP: 6.81D-01 E= -2210.07866870613 Delta-E= -0.000000508161 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07866870613 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-01-0.882D-01 0.866D-01 0.252D-01 0.134D+00 0.315D+00 Coeff-Com: 0.482D+00 Coeff: 0.451D-01-0.882D-01 0.866D-01 0.252D-01 0.134D+00 0.315D+00 Coeff: 0.482D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=5.21D-05 DE=-5.08D-07 OVMax= 1.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 2.10D+00 4.25D-01 3.15D-01 6.53D-01 CP: 7.16D-01 9.35D-01 E= -2210.07866875242 Delta-E= -0.000000046287 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07866875242 IErMin= 8 ErrMin= 4.75D-06 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.356D-01 0.772D-02 0.240D-02 0.259D-01 0.848D-01 Coeff-Com: 0.312D+00 0.584D+00 Coeff: 0.185D-01-0.356D-01 0.772D-02 0.240D-02 0.259D-01 0.848D-01 Coeff: 0.312D+00 0.584D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=2.35D-05 DE=-4.63D-08 OVMax= 1.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.16D-07 CP: 1.00D+00 2.10D+00 4.27D-01 3.19D-01 6.66D-01 CP: 7.38D-01 1.01D+00 9.89D-01 E= -2210.07866876311 Delta-E= -0.000000010691 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07866876311 IErMin= 9 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.330D-02-0.144D-01-0.382D-02-0.146D-01-0.210D-01 Coeff-Com: 0.906D-01 0.410D+00 0.555D+00 Coeff: 0.188D-02-0.330D-02-0.144D-01-0.382D-02-0.146D-01-0.210D-01 Coeff: 0.906D-01 0.410D+00 0.555D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=9.21D-06 DE=-1.07D-08 OVMax= 8.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 2.10D+00 4.27D-01 3.20D-01 6.77D-01 CP: 7.55D-01 1.05D+00 1.15D+00 8.73D-01 E= -2210.07866876547 Delta-E= -0.000000002357 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07866876547 IErMin=10 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 7.05D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.470D-02-0.107D-01-0.283D-02-0.146D-01-0.293D-01 Coeff-Com: -0.567D-02 0.156D+00 0.439D+00 0.466D+00 Coeff: -0.233D-02 0.470D-02-0.107D-01-0.283D-02-0.146D-01-0.293D-01 Coeff: -0.567D-02 0.156D+00 0.439D+00 0.466D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=6.67D-06 DE=-2.36D-09 OVMax= 3.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 2.10D+00 4.27D-01 3.20D-01 6.76D-01 CP: 7.58D-01 1.09D+00 1.16D+00 9.29D-01 7.27D-01 E= -2210.07866876633 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07866876633 IErMin=11 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 7.48D-11 BMatP= 7.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.369D-02-0.459D-02-0.114D-02-0.740D-02-0.167D-01 Coeff-Com: -0.200D-01 0.299D-01 0.206D+00 0.299D+00 0.513D+00 Coeff: -0.186D-02 0.369D-02-0.459D-02-0.114D-02-0.740D-02-0.167D-01 Coeff: -0.200D-01 0.299D-01 0.206D+00 0.299D+00 0.513D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=1.69D-06 DE=-8.60D-10 OVMax= 1.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.19D-08 CP: 1.00D+00 2.10D+00 4.27D-01 3.21D-01 6.77D-01 CP: 7.59D-01 1.10D+00 1.18D+00 9.56D-01 7.50D-01 CP: 7.99D-01 E= -2210.07866876638 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07866876638 IErMin=12 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 7.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-03 0.181D-02-0.113D-02-0.230D-03-0.247D-02-0.629D-02 Coeff-Com: -0.155D-01-0.144D-01 0.609D-01 0.124D+00 0.366D+00 0.488D+00 Coeff: -0.927D-03 0.181D-02-0.113D-02-0.230D-03-0.247D-02-0.629D-02 Coeff: -0.155D-01-0.144D-01 0.609D-01 0.124D+00 0.366D+00 0.488D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=1.05D-06 DE=-5.64D-11 OVMax= 5.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 2.10D+00 4.27D-01 3.21D-01 6.77D-01 CP: 7.60D-01 1.10D+00 1.20D+00 9.79D-01 7.62D-01 CP: 8.79D-01 7.34D-01 E= -2210.07866876642 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07866876642 IErMin=13 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-03 0.714D-03-0.958D-04 0.149D-04-0.623D-03-0.176D-02 Coeff-Com: -0.775D-02-0.152D-01 0.955D-02 0.413D-01 0.181D+00 0.360D+00 Coeff-Com: 0.433D+00 Coeff: -0.369D-03 0.714D-03-0.958D-04 0.149D-04-0.623D-03-0.176D-02 Coeff: -0.775D-02-0.152D-01 0.955D-02 0.413D-01 0.181D+00 0.360D+00 Coeff: 0.433D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=4.40D-07 DE=-3.73D-11 OVMax= 2.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 2.10D+00 4.27D-01 3.21D-01 6.77D-01 CP: 7.60D-01 1.10D+00 1.20D+00 9.86D-01 7.77D-01 CP: 8.66D-01 8.53D-01 8.14D-01 E= -2210.07866876644 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07866876644 IErMin=14 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-04-0.805D-04 0.327D-03 0.965D-04 0.363D-03 0.756D-03 Coeff-Com: -0.736D-03-0.600D-02-0.118D-01-0.952D-02 0.182D-01 0.112D+00 Coeff-Com: 0.324D+00 0.572D+00 Coeff: 0.384D-04-0.805D-04 0.327D-03 0.965D-04 0.363D-03 0.756D-03 Coeff: -0.736D-03-0.600D-02-0.118D-01-0.952D-02 0.182D-01 0.112D+00 Coeff: 0.324D+00 0.572D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.16D-07 DE=-2.09D-11 OVMax= 1.20D-06 SCF Done: E(RB+HF-LYP) = -2210.07866877 A.U. after 14 cycles Convg = 0.1000D-07 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521043967909D+03 PE=-1.274520734489D+04 EE= 5.333189045602D+03 Leave Link 502 at Wed Jul 30 02:38:59 2008, MaxMem= 1009254400 cpu: 2141.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6771 LenP2D= 26311. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 02:39:21 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 02:39:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 02:42:10 2008, MaxMem= 1009254400 cpu: 582.6 (Enter /share/apps//g03/l716.exe) Dipole = 1.30619561D-02 1.42887492D-02-3.65533977D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001440566 -0.000138675 -0.003642371 2 29 -0.001302897 0.000093108 0.000028083 3 29 0.001573593 0.000071243 0.001090067 4 29 -0.000795352 -0.000322659 0.001658024 5 29 0.000478645 -0.002027944 -0.000415601 6 29 0.000259244 -0.001187767 0.000342100 7 29 0.000334680 0.000407910 0.000805409 8 29 -0.000114311 0.001343988 0.000408380 9 29 -0.001725154 -0.000043214 0.000517837 10 29 0.000194977 0.001835576 -0.000887003 11 7 -0.000932804 0.000108114 -0.002428305 12 6 -0.002700839 -0.000084531 0.002540658 13 6 0.003517834 -0.000123782 0.001801082 14 6 0.000008270 0.000030895 -0.001102354 15 1 0.000664634 0.000009996 -0.000269818 16 6 -0.000185741 0.000039610 -0.001258287 17 1 -0.000659550 0.000012892 0.000059647 18 6 0.000132920 -0.000039551 0.001567069 19 1 0.000114133 0.000018445 -0.000175052 20 1 -0.000185136 0.000002288 -0.000114236 21 1 -0.000117712 -0.000005941 -0.000525330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642371 RMS 0.001151266 Leave Link 716 at Wed Jul 30 02:42:25 2008, MaxMem= 1009254400 cpu: 10.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002370620 RMS 0.000347108 Search for a local minimum. Step number 42 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 Trust test= 1.49D+00 RLast= 2.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00317 0.00444 0.01358 0.01905 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02176 0.02207 0.02350 0.03049 0.03131 Eigenvalues --- 0.03825 0.04466 0.05630 0.06202 0.06627 Eigenvalues --- 0.07233 0.07438 0.07647 0.07760 0.07923 Eigenvalues --- 0.08140 0.08498 0.09316 0.09460 0.09851 Eigenvalues --- 0.09971 0.10812 0.11129 0.11438 0.12213 Eigenvalues --- 0.12760 0.14091 0.16001 0.16001 0.16023 Eigenvalues --- 0.16145 0.18791 0.21160 0.22042 0.23544 Eigenvalues --- 0.25243 0.33179 0.33639 0.33968 0.34055 Eigenvalues --- 0.36566 0.41037 0.44544 0.45733 0.46129 Eigenvalues --- 0.54865 1.158271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09974299D-04. Quartic linear search produced a step of 1.00995. Iteration 1 RMS(Cart)= 0.02866194 RMS(Int)= 0.00100866 Iteration 2 RMS(Cart)= 0.00081611 RMS(Int)= 0.00064986 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00064986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72736 0.00108 0.00370 0.00516 0.00771 4.73507 R2 4.89553 0.00086 -0.06248 -0.00996 -0.07121 4.82432 R3 5.84301 0.00112 0.08965 0.05038 0.13857 5.98158 R4 4.67064 0.00073 -0.00146 0.00180 0.00028 4.67092 R5 3.87402 -0.00003 0.00001 -0.00128 -0.00127 3.87275 R6 7.44561 0.00035 -0.03533 -0.00057 -0.03602 7.40959 R7 4.68806 -0.00058 0.02843 0.01234 0.04092 4.72898 R8 4.99291 0.00054 -0.00685 0.00552 -0.00110 4.99181 R9 4.75062 0.00050 -0.03812 -0.00590 -0.04414 4.70648 R10 4.67831 0.00046 -0.00649 -0.00112 -0.00764 4.67066 R11 4.82386 0.00048 -0.00558 -0.00112 -0.00685 4.81701 R12 4.73605 0.00055 -0.01104 -0.00322 -0.01407 4.72197 R13 4.74743 0.00068 0.00492 0.00431 0.00914 4.75657 R14 4.68132 0.00053 -0.01078 -0.00292 -0.01546 4.66585 R15 4.68345 0.00037 -0.00161 0.00027 -0.00052 4.68292 R16 4.76011 0.00063 0.00713 0.00634 0.01390 4.77402 R17 4.72849 0.00029 0.00289 0.00190 0.00431 4.73280 R18 4.95533 0.00016 0.01314 0.00658 0.01899 4.97432 R19 4.83601 -0.00007 -0.00365 -0.00280 -0.00588 4.83013 R20 4.57420 -0.00006 -0.00101 -0.00016 -0.00053 4.57367 R21 4.59184 0.00040 -0.00385 -0.00137 -0.00492 4.58692 R22 4.63239 0.00032 -0.00288 -0.00133 -0.00274 4.62964 R23 4.62471 -0.00042 0.00682 0.00065 0.00849 4.63319 R24 4.90528 -0.00013 0.00300 -0.00071 0.00201 4.90729 R25 4.83945 -0.00018 -0.00555 -0.00317 -0.00879 4.83066 R26 2.57808 -0.00206 0.00247 0.00052 0.00299 2.58106 R27 2.57954 -0.00237 0.00389 0.00102 0.00491 2.58445 R28 2.64993 0.00077 -0.00104 -0.00020 -0.00124 2.64869 R29 2.05052 0.00051 -0.00067 -0.00014 -0.00082 2.04970 R30 2.64991 0.00089 -0.00177 -0.00045 -0.00222 2.64769 R31 2.04964 0.00051 -0.00069 -0.00014 -0.00083 2.04881 R32 2.66123 -0.00052 0.00010 -0.00003 0.00007 2.66129 R33 2.05078 0.00020 -0.00016 -0.00003 -0.00019 2.05058 R34 2.66193 -0.00070 0.00095 0.00024 0.00119 2.66312 R35 2.05072 0.00021 -0.00018 -0.00003 -0.00021 2.05051 R36 2.05155 0.00054 -0.00082 -0.00017 -0.00099 2.05055 A1 1.48407 -0.00019 0.00760 0.00017 0.00719 1.49126 A2 2.65822 0.00003 0.00870 0.00421 0.00779 2.66601 A3 1.29021 -0.00045 -0.02162 -0.01286 -0.03498 1.25523 A4 2.20629 0.00024 0.03877 0.01490 0.05259 2.25889 A5 2.07207 0.00015 0.00801 0.00280 0.01098 2.08306 A6 2.57153 0.00015 -0.01863 -0.00596 -0.02281 2.54872 A7 1.38956 0.00007 0.00332 -0.00037 0.00249 1.39205 A8 1.01953 0.00024 0.00305 -0.00103 0.00198 1.02150 A9 1.76837 -0.00005 0.01184 0.00433 0.01594 1.78431 A10 1.67206 -0.00019 -0.00314 -0.00214 -0.00536 1.66670 A11 1.51815 -0.00010 -0.00961 -0.00483 -0.01460 1.50355 A12 1.05849 0.00024 -0.00174 -0.00142 -0.00316 1.05534 A13 1.65278 0.00002 0.01130 0.00402 0.01505 1.66783 A14 2.20268 -0.00001 -0.00637 -0.00152 -0.00862 2.19406 A15 2.13039 0.00002 -0.01590 -0.00554 -0.02155 2.10884 A16 1.66512 0.00004 0.00894 0.00266 0.01158 1.67670 A17 1.06052 0.00028 -0.00095 -0.00089 -0.00158 1.05894 A18 1.53215 -0.00010 -0.01213 -0.00642 -0.01825 1.51390 A19 2.63727 -0.00020 0.00242 0.00234 0.00380 2.64106 A20 2.03300 -0.00024 0.00748 0.00219 0.00914 2.04214 A21 2.07162 -0.00022 0.00489 0.00274 0.00768 2.07930 A22 1.80540 -0.00012 -0.01441 -0.00612 -0.02056 1.78484 A23 1.92221 0.00002 0.00964 0.00449 0.01369 1.93590 A24 2.10215 0.00001 -0.00205 -0.00074 -0.00274 2.09941 A25 2.07732 0.00014 -0.01025 -0.00131 -0.01131 2.06601 A26 1.83676 -0.00014 -0.01584 -0.00705 -0.02284 1.81392 A27 1.49039 -0.00001 -0.01482 -0.00665 -0.02134 1.46904 A28 1.35754 -0.00027 -0.03380 -0.01495 -0.04840 1.30914 A29 2.36524 0.00021 0.03717 0.01712 0.05475 2.41999 A30 2.06069 0.00029 0.01829 0.00713 0.02493 2.08562 A31 2.04546 0.00015 0.01282 0.00638 0.01745 2.06291 A32 1.65851 0.00026 0.00958 0.00441 0.01323 1.67174 A33 1.79256 0.00019 0.03498 0.01492 0.04950 1.84207 A34 1.97385 0.00002 -0.02602 -0.00930 -0.03489 1.93896 A35 1.84772 0.00015 -0.01517 -0.00642 -0.02122 1.82650 A36 1.83480 -0.00011 -0.01717 -0.00690 -0.02473 1.81007 A37 1.34173 -0.00019 -0.03481 -0.01486 -0.04947 1.29226 A38 1.50609 -0.00001 -0.01164 -0.00543 -0.01696 1.48913 A39 2.15723 0.00012 0.00203 0.00135 0.00287 2.16010 A40 2.25690 0.00040 0.01720 0.01092 0.02803 2.28493 A41 2.03139 0.00017 0.01184 0.00563 0.01681 2.04820 A42 1.78989 0.00027 0.03309 0.01467 0.04740 1.83729 A43 1.68474 0.00024 0.01373 0.00599 0.01943 1.70417 A44 2.05508 -0.00009 0.00993 0.00373 0.01362 2.06870 A45 2.58367 -0.00030 -0.00526 -0.00137 -0.00669 2.57698 A46 2.03089 -0.00020 -0.00393 -0.00088 -0.00522 2.02567 A47 1.93727 0.00003 0.00701 0.00320 0.00998 1.94725 A48 1.78563 -0.00007 -0.01184 -0.00435 -0.01655 1.76908 A49 2.07852 0.00018 0.00281 0.00187 0.00468 2.08320 A50 2.13333 -0.00049 -0.00159 -0.00159 -0.00319 2.13015 A51 2.07132 0.00031 -0.00123 -0.00029 -0.00152 2.06980 A52 2.13358 0.00030 -0.00012 -0.00001 -0.00013 2.13345 A53 2.02482 0.00037 -0.00254 -0.00051 -0.00306 2.02177 A54 2.12478 -0.00067 0.00266 0.00053 0.00319 2.12797 A55 2.13308 0.00027 -0.00009 -0.00005 -0.00015 2.13293 A56 2.02651 0.00029 -0.00268 -0.00065 -0.00333 2.02318 A57 2.12360 -0.00056 0.00277 0.00071 0.00348 2.12708 A58 2.07750 -0.00049 0.00119 0.00025 0.00145 2.07895 A59 2.08909 0.00031 -0.00080 -0.00019 -0.00099 2.08810 A60 2.11660 0.00018 -0.00040 -0.00007 -0.00046 2.11613 A61 2.07752 -0.00041 0.00098 0.00023 0.00121 2.07873 A62 2.08940 0.00026 -0.00037 -0.00007 -0.00044 2.08896 A63 2.11627 0.00015 -0.00061 -0.00017 -0.00078 2.11549 A64 2.07337 0.00001 -0.00072 -0.00014 -0.00086 2.07251 A65 2.10496 0.00001 0.00051 0.00014 0.00065 2.10561 A66 2.10485 -0.00002 0.00021 -0.00001 0.00021 2.10506 D1 -0.83989 0.00001 0.01472 0.00265 0.01691 -0.82298 D2 0.32635 0.00012 0.00689 0.00076 0.00748 0.33383 D3 2.81281 0.00004 -0.06555 -0.02234 -0.08935 2.72346 D4 -2.30414 0.00015 -0.07338 -0.02423 -0.09878 -2.40292 D5 0.64205 0.00015 -0.00087 -0.00149 -0.00122 0.64082 D6 -0.63162 -0.00030 -0.02263 -0.01157 -0.03515 -0.66677 D7 -1.99648 0.00021 0.01853 0.00901 0.02928 -1.96720 D8 3.01305 -0.00024 -0.00323 -0.00108 -0.00465 3.00839 D9 -0.67452 0.00002 -0.00575 -0.00064 -0.00661 -0.68113 D10 0.40881 0.00008 -0.01407 -0.00384 -0.01729 0.39152 D11 2.20485 0.00000 0.03571 0.01306 0.04722 2.25206 D12 -2.99500 0.00007 0.02740 0.00986 0.03653 -2.95847 D13 1.09098 0.00024 0.02510 0.01471 0.04000 1.13098 D14 -0.23217 -0.00020 0.01130 0.00610 0.01759 -0.21458 D15 -2.85289 0.00006 0.04737 0.01595 0.06246 -2.79043 D16 2.10715 -0.00037 0.03356 0.00733 0.04005 2.14720 D17 -1.21964 -0.00013 0.07603 0.02356 0.10041 -1.11923 D18 1.92719 -0.00013 0.07908 0.02470 0.10460 2.03178 D19 -2.72892 -0.00007 -0.01406 -0.00816 -0.02414 -2.75306 D20 0.41791 -0.00008 -0.01102 -0.00703 -0.01995 0.39796 D21 2.51112 -0.00006 -0.01654 -0.00519 -0.02148 2.48964 D22 -0.62524 -0.00006 -0.01349 -0.00406 -0.01730 -0.64254 D23 1.44482 0.00028 -0.01335 0.00202 -0.01049 1.43433 D24 -1.69154 0.00028 -0.01030 0.00315 -0.00631 -1.69785 D25 -0.50577 -0.00001 -0.00007 -0.00013 0.00006 -0.50571 D26 0.50420 -0.00007 0.00039 -0.00036 0.00008 0.50428 D27 0.46457 -0.00011 -0.03279 -0.01343 -0.04567 0.41891 D28 -0.80130 -0.00006 -0.01902 -0.00814 -0.02700 -0.82830 D29 0.00679 -0.00018 0.03528 0.01191 0.04744 0.05423 D30 -1.15166 0.00024 0.02553 0.00966 0.03568 -1.11598 D31 1.36087 -0.00003 0.00774 0.00498 0.01270 1.37358 D32 0.12641 0.00023 -0.01107 -0.00174 -0.01258 0.11383 D33 -0.75549 -0.00015 -0.00004 -0.00012 0.00005 -0.75544 D34 0.32139 -0.00016 -0.00563 -0.00235 -0.00795 0.31344 D35 0.26741 -0.00025 0.00479 0.00143 0.00646 0.27387 D36 1.34429 -0.00026 -0.00080 -0.00081 -0.00154 1.34275 D37 1.59893 0.00005 -0.00626 0.00132 -0.00470 1.59422 D38 0.41418 0.00003 0.02105 0.00879 0.02938 0.44356 D39 0.93170 -0.00005 -0.00520 0.00196 -0.00307 0.92863 D40 -0.25305 -0.00006 0.02210 0.00943 0.03102 -0.22203 D41 -1.77620 -0.00032 -0.02129 -0.01351 -0.03481 -1.81101 D42 -0.15686 0.00019 0.01875 0.00881 0.02790 -0.12895 D43 -1.07235 -0.00023 -0.01835 -0.01286 -0.03118 -1.10354 D44 0.54699 0.00028 0.02168 0.00946 0.03153 0.57852 D45 -0.25899 0.00022 -0.00267 -0.00059 -0.00326 -0.26226 D46 -1.39400 0.00010 -0.00569 -0.00318 -0.00876 -1.40276 D47 0.70331 0.00022 -0.00588 -0.00189 -0.00794 0.69537 D48 -0.43169 0.00010 -0.00890 -0.00448 -0.01344 -0.44513 D49 0.67302 0.00016 -0.01272 -0.00553 -0.01861 0.65441 D50 -0.47954 0.00014 -0.01497 -0.00677 -0.02208 -0.50162 D51 -0.26820 0.00024 -0.00480 -0.00149 -0.00651 -0.27471 D52 -1.42076 0.00021 -0.00705 -0.00273 -0.00998 -1.43074 D53 -1.61175 -0.00021 0.02414 0.00969 0.03240 -1.57936 D54 -0.32931 0.00019 0.05686 0.02328 0.08032 -0.24900 D55 -0.73187 -0.00008 -0.00214 -0.00010 -0.00295 -0.73481 D56 0.55057 0.00032 0.03057 0.01349 0.04497 0.59555 D57 1.83724 0.00013 0.00858 0.00415 0.01258 1.84982 D58 0.89409 0.00014 0.02964 0.01393 0.04236 0.93645 D59 0.73637 -0.00006 0.00396 0.00109 0.00550 0.74187 D60 -0.20678 -0.00005 0.02502 0.01087 0.03527 -0.17151 D61 0.25852 -0.00023 0.00279 0.00062 0.00347 0.26199 D62 1.33233 -0.00018 -0.00526 -0.00229 -0.00751 1.32482 D63 -0.77298 -0.00022 -0.00543 -0.00274 -0.00816 -0.78114 D64 0.30083 -0.00017 -0.01348 -0.00565 -0.01913 0.28170 D65 -0.98701 0.00018 -0.03628 -0.01092 -0.04724 -1.03426 D66 -0.07987 0.00009 -0.04272 -0.01539 -0.05791 -0.13778 D67 0.05070 -0.00021 -0.00077 0.00152 0.00092 0.05162 D68 0.95785 -0.00030 -0.00721 -0.00295 -0.00975 0.94810 D69 2.13318 0.00002 0.00811 0.00678 0.01574 2.14893 D70 0.80079 -0.00021 -0.03490 -0.01262 -0.04826 0.75253 D71 0.22496 0.00036 0.02341 0.01117 0.03587 0.26083 D72 -1.10743 0.00012 -0.01960 -0.00824 -0.02813 -1.13556 D73 -0.21240 -0.00016 -0.03783 -0.01648 -0.05463 -0.26703 D74 0.90848 0.00001 -0.01928 -0.00765 -0.02679 0.88169 D75 -1.15978 -0.00011 -0.02670 -0.01184 -0.03938 -1.19916 D76 -0.03889 0.00005 -0.00815 -0.00301 -0.01154 -0.05043 D77 -1.02804 -0.00001 0.00884 0.00366 0.01209 -1.01595 D78 0.07325 0.00009 0.01248 0.00522 0.01763 0.09088 D79 0.03894 -0.00005 0.00808 0.00299 0.01139 0.05033 D80 1.14022 0.00005 0.01172 0.00455 0.01693 1.15715 D81 1.15432 0.00006 0.01357 0.00583 0.01950 1.17382 D82 0.08931 0.00005 0.01548 0.00617 0.02163 0.11094 D83 0.03876 -0.00005 0.00808 0.00299 0.01141 0.05016 D84 -1.02625 -0.00006 0.00998 0.00333 0.01353 -1.01272 D85 -0.24415 -0.00015 -0.03390 -0.01481 -0.04868 -0.29284 D86 0.89114 -0.00003 -0.01864 -0.00786 -0.02602 0.86513 D87 -1.17388 -0.00007 -0.02330 -0.00994 -0.03404 -1.20791 D88 -0.03858 0.00005 -0.00804 -0.00298 -0.01137 -0.04995 D89 -2.04861 0.00015 0.00594 -0.00054 0.00435 -2.04426 D90 0.02182 -0.00016 0.01443 0.00506 0.01874 0.04056 D91 -1.15575 0.00012 -0.02318 -0.01094 -0.03439 -1.19014 D92 0.91468 -0.00019 -0.01470 -0.00534 -0.02001 0.89467 D93 0.82298 -0.00003 0.00403 -0.00132 0.00253 0.82552 D94 -0.05604 0.00029 -0.00304 -0.00200 -0.00493 -0.06097 D95 -0.18968 -0.00027 -0.00371 -0.00422 -0.00815 -0.19784 D96 -1.06871 0.00006 -0.01078 -0.00490 -0.01562 -1.08432 D97 -3.13591 0.00000 0.00315 0.00114 0.00429 -3.13162 D98 0.00543 0.00000 0.00285 0.00114 0.00400 0.00943 D99 0.00064 0.00000 0.00021 0.00004 0.00025 0.00088 D100 -3.14121 0.00000 -0.00009 0.00004 -0.00005 -3.14126 D101 3.13572 0.00001 -0.00315 -0.00122 -0.00437 3.13135 D102 -0.00612 0.00001 -0.00317 -0.00102 -0.00418 -0.01029 D103 -0.00066 0.00000 -0.00013 -0.00010 -0.00023 -0.00089 D104 3.14069 0.00001 -0.00014 0.00011 -0.00004 3.14065 D105 -0.00009 0.00000 -0.00012 0.00005 -0.00007 -0.00016 D106 -3.14152 0.00000 -0.00006 0.00005 -0.00001 -3.14152 D107 -3.14141 0.00000 0.00020 0.00004 0.00024 -3.14117 D108 0.00034 0.00000 0.00025 0.00005 0.00030 0.00065 D109 0.00014 0.00000 -0.00005 0.00008 0.00004 0.00018 D110 -3.14145 0.00000 -0.00008 0.00008 0.00000 -3.14146 D111 -3.14120 -0.00001 -0.00003 -0.00014 -0.00016 -3.14136 D112 0.00039 0.00000 -0.00007 -0.00014 -0.00020 0.00019 D113 -0.00044 0.00000 -0.00006 -0.00007 -0.00013 -0.00057 D114 3.14087 0.00001 -0.00024 -0.00010 -0.00034 3.14053 D115 3.14099 0.00000 -0.00012 -0.00007 -0.00019 3.14080 D116 -0.00088 0.00001 -0.00030 -0.00011 -0.00040 -0.00129 D117 0.00041 0.00000 0.00014 0.00001 0.00014 0.00056 D118 -3.14090 -0.00001 0.00032 0.00004 0.00036 -3.14054 D119 -3.14118 0.00000 0.00018 0.00000 0.00018 -3.14100 D120 0.00070 -0.00001 0.00036 0.00003 0.00039 0.00109 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.153340 0.001800 NO RMS Displacement 0.028353 0.001200 NO Predicted change in Energy=-9.938198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 02:42:41 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.682817 -0.188961 0.028428 2 29 0 -1.017167 0.113175 6.220003 3 29 0 2.282562 0.052762 4.102869 4 29 0 -1.971252 -0.077438 3.914416 5 29 0 0.179182 -1.232063 4.286901 6 29 0 1.594435 -1.321458 2.069235 7 29 0 -0.801733 -1.007188 1.937361 8 29 0 -1.153189 1.414877 2.047343 9 29 0 1.276238 1.084878 2.061828 10 29 0 0.094908 1.278502 4.320479 11 7 0 0.286936 -0.096147 -1.980200 12 6 0 1.325527 -0.066801 -2.866757 13 6 0 -0.990411 -0.051413 -2.466817 14 6 0 1.124335 0.008351 -4.251832 15 1 0 2.318813 -0.104768 -2.432689 16 6 0 -1.264680 0.024208 -3.838727 17 1 0 -1.781140 -0.078072 -1.725541 18 6 0 -0.191474 0.055252 -4.751575 19 1 0 1.980556 0.029125 -4.918125 20 1 0 -2.294173 0.057735 -4.179929 21 1 0 -0.375780 0.114640 -5.819264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.427818 0.000000 3 Cu 4.383912 3.920985 0.000000 4 Cu 4.707168 2.502468 4.259977 0.000000 5 Cu 4.413197 2.641553 2.471609 2.469063 0.000000 6 Cu 2.505691 5.109551 2.549052 4.203142 2.632294 7 Cu 2.552922 4.432003 3.914817 2.478096 2.555993 8 Cu 3.165317 4.373103 4.229058 2.526300 3.714448 9 Cu 2.471747 4.847095 2.498759 3.915259 3.394510 10 Cu 4.573925 2.490561 2.517066 2.504492 2.512204 11 N 2.049371 8.305892 6.403782 6.312390 6.370123 12 C 2.968180 9.385618 7.036042 7.540105 7.338035 13 C 3.007467 8.688421 7.340571 6.456227 6.955184 14 C 4.307492 10.689076 8.434719 8.733706 8.679971 15 H 2.956462 9.276064 6.537557 7.661015 7.141548 16 C 4.335097 10.062168 8.697855 7.785936 8.347981 17 H 3.026514 7.984479 7.106416 5.643160 6.428376 18 C 4.865434 11.002757 9.193587 8.847860 9.137211 19 H 5.118600 11.534787 9.026078 9.676875 9.464039 20 H 5.160775 10.478187 9.463153 8.101911 8.914498 21 H 5.950488 12.056340 10.272261 9.865443 10.210591 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.420284 0.000000 8 Cu 3.877814 2.449901 0.000000 9 Cu 2.427294 2.951304 2.451780 0.000000 10 Cu 3.751862 3.421636 2.596824 2.556273 0.000000 11 N 4.428189 4.166831 4.536326 4.325683 6.451750 12 C 5.100048 5.337519 5.699805 5.061595 7.414892 13 C 5.373100 4.510642 4.749120 5.190133 7.000998 14 C 6.476517 6.561034 6.844343 6.406582 8.726827 15 H 4.719362 5.445136 5.868118 4.764757 7.243236 16 C 6.699952 5.885685 6.049149 6.511362 8.366263 17 H 5.228847 3.903760 4.105834 5.004416 6.474118 18 C 7.183888 6.800225 6.999912 7.045337 9.158631 19 H 7.127156 7.470794 7.762628 7.094394 9.511488 20 H 7.488357 6.386131 6.474765 7.263773 8.913748 21 H 8.256667 7.848896 8.011148 8.110619 10.217167 11 12 13 14 15 11 N 0.000000 12 C 1.365839 0.000000 13 C 1.367630 2.350268 0.000000 14 C 2.423318 1.401627 2.768032 0.000000 15 H 2.081669 1.084654 3.309831 2.179186 0.000000 16 C 2.424071 2.768065 1.401099 2.424521 3.851623 17 H 2.083774 3.309665 1.084183 3.851156 4.160576 18 C 2.816437 2.422546 2.422767 1.408296 3.421167 19 H 3.393441 2.155545 3.852537 1.085123 2.511919 20 H 3.394792 3.852553 2.155565 3.419621 4.935474 21 H 3.901543 3.412429 3.412367 2.172208 4.333343 16 17 18 19 20 16 C 0.000000 17 H 2.177785 0.000000 18 C 1.409265 3.420774 0.000000 19 H 3.420041 4.935021 2.178562 0.000000 20 H 1.085081 2.511108 2.179021 4.338094 0.000000 21 H 2.172752 4.332522 1.085106 2.524219 2.524063 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2996884 0.0940147 0.0849754 Leave Link 202 at Wed Jul 30 02:42:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3680.1937678631 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 02:43:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6762 LenP2D= 26286. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1338 NPtTot= 205310 NUsed= 214761 NTot= 214793 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 02:43:23 2008, MaxMem= 1009254400 cpu: 24.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:43:34 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2356.46432641389 Leave Link 401 at Wed Jul 30 02:43:58 2008, MaxMem= 1009254400 cpu: 51.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214760 words used for storage of precomputed grid. IEnd= 558558 IEndB= 558558 NGot=1009254400 MDV=1008805203 LenX=1008805203 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07655516755 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07655516755 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.01D-04 MaxDP=2.54D-02 OVMax= 2.22D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.49D-04 CP: 1.00D+00 E= -2210.07760372695 Delta-E= -0.001048559402 Rises=F Damp=T DIIS: error= 8.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07760372695 IErMin= 2 ErrMin= 8.63D-04 ErrMax= 8.63D-04 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 Coeff-Com: -0.852D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.845D+00 0.184D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=1.09D-02 DE=-1.05D-03 OVMax= 5.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-04 CP: 1.00D+00 2.02D+00 E= -2210.07840848008 Delta-E= -0.000804753127 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07840848008 IErMin= 3 ErrMin= 7.46D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 5.59D-04 BMatP= 3.05D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.747D+00 0.144D+01 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D+00 0.387D+00 0.813D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=1.32D-02 DE=-8.05D-04 OVMax= 1.33D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-04 CP: 1.00D+00 2.19D+00 -8.79D-01 E= -2210.07682455504 Delta-E= 0.001583925039 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07840848008 IErMin= 3 ErrMin= 7.46D-04 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 2.74D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.365D+00 0.694D+00 0.506D+00 0.165D+00 Coeff-En: 0.000D+00 0.000D+00 0.755D+00 0.245D+00 Coeff: -0.721D-01 0.137D+00 0.705D+00 0.230D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=6.83D-03 DE= 1.58D-03 OVMax= 7.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.57D-05 CP: 1.00D+00 2.12D+00 1.10D-01 3.44D-01 E= -2210.07871866553 Delta-E= -0.001894110492 Rises=F Damp=F DIIS: error= 3.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07871866553 IErMin= 5 ErrMin= 3.75D-04 ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: -0.105D+00 0.193D+00 0.474D+00 0.130D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.000D+00 0.742D+00 Coeff: -0.105D+00 0.192D+00 0.473D+00 0.129D+00 0.310D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=2.20D-03 DE=-1.89D-03 OVMax= 9.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 2.10D+00 4.09D-01 2.62D-01 5.54D-01 E= -2210.07881246497 Delta-E= -0.000093799441 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07881246497 IErMin= 6 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 1.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-01-0.116D+00 0.193D+00 0.430D-01 0.256D+00 0.565D+00 Coeff: 0.584D-01-0.116D+00 0.193D+00 0.430D-01 0.256D+00 0.565D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.67D-06 MaxDP=1.81D-04 DE=-9.38D-05 OVMax= 8.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 2.10D+00 4.18D-01 2.84D-01 6.45D-01 CP: 7.03D-01 E= -2210.07881341536 Delta-E= -0.000000950386 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07881341536 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 7.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-01-0.906D-01 0.809D-01 0.171D-01 0.130D+00 0.337D+00 Coeff-Com: 0.479D+00 Coeff: 0.463D-01-0.906D-01 0.809D-01 0.171D-01 0.130D+00 0.337D+00 Coeff: 0.479D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=6.48D-05 DE=-9.50D-07 OVMax= 2.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 2.10D+00 4.20D-01 2.91D-01 6.59D-01 CP: 7.54D-01 9.01D-01 E= -2210.07881349464 Delta-E= -0.000000079286 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07881349464 IErMin= 8 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.395D-01 0.103D-01 0.132D-02 0.325D-01 0.110D+00 Coeff-Com: 0.343D+00 0.522D+00 Coeff: 0.204D-01-0.395D-01 0.103D-01 0.132D-02 0.325D-01 0.110D+00 Coeff: 0.343D+00 0.522D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.53D-05 DE=-7.93D-08 OVMax= 1.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 2.10D+00 4.21D-01 2.95D-01 6.66D-01 CP: 7.68D-01 9.87D-01 9.38D-01 E= -2210.07881351603 Delta-E= -0.000000021382 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07881351603 IErMin= 9 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.432D-02-0.134D-01-0.310D-02-0.121D-01-0.167D-01 Coeff-Com: 0.109D+00 0.381D+00 0.558D+00 Coeff: 0.239D-02-0.432D-02-0.134D-01-0.310D-02-0.121D-01-0.167D-01 Coeff: 0.109D+00 0.381D+00 0.558D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=1.50D-05 DE=-2.14D-08 OVMax= 1.24D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 2.10D+00 4.22D-01 2.95D-01 6.78D-01 CP: 7.87D-01 1.02D+00 1.13D+00 8.85D-01 E= -2210.07881352167 Delta-E= -0.000000005643 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07881352167 IErMin=10 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.518D-02-0.966D-02-0.187D-02-0.138D-01-0.315D-01 Coeff-Com: -0.705D-02 0.121D+00 0.422D+00 0.518D+00 Coeff: -0.258D-02 0.518D-02-0.966D-02-0.187D-02-0.138D-01-0.315D-01 Coeff: -0.705D-02 0.121D+00 0.422D+00 0.518D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=9.79D-06 DE=-5.64D-09 OVMax= 5.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 2.10D+00 4.22D-01 2.96D-01 6.78D-01 CP: 7.92D-01 1.07D+00 1.13D+00 9.45D-01 8.04D-01 E= -2210.07881352336 Delta-E= -0.000000001694 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07881352336 IErMin=11 ErrMin= 8.76D-07 ErrMax= 8.76D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.376D-02-0.418D-02-0.691D-03-0.701D-02-0.173D-01 Coeff-Com: -0.188D-01 0.170D-01 0.191D+00 0.318D+00 0.521D+00 Coeff: -0.190D-02 0.376D-02-0.418D-02-0.691D-03-0.701D-02-0.173D-01 Coeff: -0.188D-01 0.170D-01 0.191D+00 0.318D+00 0.521D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.54D-06 DE=-1.69D-09 OVMax= 1.68D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 2.10D+00 4.22D-01 2.96D-01 6.78D-01 CP: 7.91D-01 1.07D+00 1.16D+00 9.86D-01 8.02D-01 CP: 8.60D-01 E= -2210.07881352346 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07881352346 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-03 0.182D-02-0.938D-03-0.465D-04-0.239D-02-0.678D-02 Coeff-Com: -0.157D-01-0.186D-01 0.514D-01 0.134D+00 0.376D+00 0.482D+00 Coeff: -0.934D-03 0.182D-02-0.938D-03-0.465D-04-0.239D-02-0.678D-02 Coeff: -0.157D-01-0.186D-01 0.514D-01 0.134D+00 0.376D+00 0.482D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=1.27D-06 DE=-1.00D-10 OVMax= 8.64D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 2.10D+00 4.22D-01 2.96D-01 6.79D-01 CP: 7.93D-01 1.08D+00 1.17D+00 1.00D+00 8.31D-01 CP: 9.25D-01 7.86D-01 E= -2210.07881352360 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07881352360 IErMin=13 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.506D-03 0.911D-04 0.808D-04-0.335D-03-0.119D-02 Coeff-Com: -0.652D-02-0.144D-01-0.151D-02 0.297D-01 0.154D+00 0.324D+00 Coeff-Com: 0.516D+00 Coeff: -0.263D-03 0.506D-03 0.911D-04 0.808D-04-0.335D-03-0.119D-02 Coeff: -0.652D-02-0.144D-01-0.151D-02 0.297D-01 0.154D+00 0.324D+00 Coeff: 0.516D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=4.90D-07 DE=-1.37D-10 OVMax= 3.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 2.10D+00 4.22D-01 2.96D-01 6.79D-01 CP: 7.93D-01 1.08D+00 1.17D+00 1.01D+00 8.50D-01 CP: 9.05D-01 9.27D-01 9.09D-01 E= -2210.07881352362 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07881352362 IErMin=14 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 5.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-04-0.146D-03 0.317D-03 0.705D-04 0.398D-03 0.954D-03 Coeff-Com: -0.177D-03-0.431D-02-0.122D-01-0.130D-01 0.844D-02 0.730D-01 Coeff-Com: 0.364D+00 0.583D+00 Coeff: 0.722D-04-0.146D-03 0.317D-03 0.705D-04 0.398D-03 0.954D-03 Coeff: -0.177D-03-0.431D-02-0.122D-01-0.130D-01 0.844D-02 0.730D-01 Coeff: 0.364D+00 0.583D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.69D-07 DE=-1.64D-11 OVMax= 1.57D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.07D-09 CP: 1.00D+00 2.10D+00 4.22D-01 2.96D-01 6.79D-01 CP: 7.93D-01 1.08D+00 1.17D+00 1.01D+00 8.53D-01 CP: 9.45D-01 9.37D-01 1.01D+00 7.34D-01 E= -2210.07881352365 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.07881352365 IErMin=15 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.179D-03 0.212D-03 0.373D-04 0.334D-03 0.876D-03 Coeff-Com: 0.710D-03-0.101D-02-0.850D-02-0.142D-01-0.178D-01 0.510D-02 Coeff-Com: 0.186D+00 0.412D+00 0.436D+00 Coeff: 0.902D-04-0.179D-03 0.212D-03 0.373D-04 0.334D-03 0.876D-03 Coeff: 0.710D-03-0.101D-02-0.850D-02-0.142D-01-0.178D-01 0.510D-02 Coeff: 0.186D+00 0.412D+00 0.436D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=1.18D-07 DE=-3.09D-11 OVMax= 6.61D-07 SCF Done: E(RB+HF-LYP) = -2210.07881352 A.U. after 15 cycles Convg = 0.5693D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521025230486D+03 PE=-1.274379730124D+04 EE= 5.332499489363D+03 Leave Link 502 at Wed Jul 30 02:53:53 2008, MaxMem= 1009254400 cpu: 2319.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6762 LenP2D= 26286. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 02:54:15 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 02:54:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 02:57:03 2008, MaxMem= 1009254400 cpu: 583.8 (Enter /share/apps//g03/l716.exe) Dipole = 1.96641276D-02 2.05569124D-02-3.70867393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002207021 -0.000049450 -0.004599088 2 29 -0.001925824 -0.000097733 -0.000017850 3 29 0.001873568 0.000233403 0.001289793 4 29 -0.000512680 -0.000257147 0.002000754 5 29 0.000824207 -0.002766457 -0.000396993 6 29 -0.000121296 -0.001640521 0.000378244 7 29 0.000159730 0.000272056 0.001357140 8 29 -0.000075418 0.001581620 0.000697065 9 29 -0.002294847 0.000311023 0.000540333 10 29 0.000389961 0.002501782 -0.001258323 11 7 -0.001927687 0.000186921 -0.004325323 12 6 -0.004288795 -0.000162995 0.004267266 13 6 0.006108999 -0.000280764 0.003234651 14 6 0.000129069 0.000077330 -0.001784723 15 1 0.001074641 0.000009231 -0.000435463 16 6 -0.000276651 0.000105658 -0.002232117 17 1 -0.001115964 0.000025574 0.000015015 18 6 0.000038543 -0.000099314 0.002579433 19 1 0.000175446 0.000031598 -0.000280718 20 1 -0.000288432 0.000013136 -0.000176691 21 1 -0.000153592 0.000005049 -0.000852407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108999 RMS 0.001757916 Leave Link 716 at Wed Jul 30 02:57:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004178011 RMS 0.000531026 Search for a local minimum. Step number 43 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 Trust test= 1.46D+00 RLast= 4.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00328 0.00455 0.01389 0.01912 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02175 0.02206 0.02349 0.03046 0.03096 Eigenvalues --- 0.03831 0.04459 0.05597 0.06227 0.06524 Eigenvalues --- 0.06823 0.07261 0.07625 0.07713 0.07885 Eigenvalues --- 0.08179 0.08418 0.09307 0.09436 0.09651 Eigenvalues --- 0.09764 0.10672 0.10954 0.11385 0.12130 Eigenvalues --- 0.12591 0.13439 0.16000 0.16001 0.16027 Eigenvalues --- 0.16143 0.18397 0.21056 0.22040 0.23364 Eigenvalues --- 0.25165 0.33179 0.33639 0.33968 0.34047 Eigenvalues --- 0.36553 0.41039 0.44545 0.45716 0.46152 Eigenvalues --- 0.54925 1.110441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.29190027D-04. Quartic linear search produced a step of 0.70299. Iteration 1 RMS(Cart)= 0.03274993 RMS(Int)= 0.00132893 Iteration 2 RMS(Cart)= 0.00095304 RMS(Int)= 0.00083031 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00083031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73507 0.00129 0.00542 0.01114 0.01455 4.74962 R2 4.82432 0.00136 -0.05006 -0.00683 -0.05487 4.76945 R3 5.98158 0.00145 0.09741 0.08642 0.18146 6.16304 R4 4.67092 0.00089 0.00020 0.00630 0.00676 4.67769 R5 3.87275 0.00008 -0.00089 -0.00149 -0.00238 3.87037 R6 7.40959 0.00040 -0.02532 -0.00699 -0.03256 7.37703 R7 4.72898 -0.00082 0.02876 0.02186 0.05088 4.77986 R8 4.99181 0.00068 -0.00077 0.01022 0.00982 5.00163 R9 4.70648 0.00079 -0.03103 -0.00759 -0.03877 4.66771 R10 4.67066 0.00062 -0.00537 -0.00034 -0.00585 4.66481 R11 4.81701 0.00061 -0.00481 -0.00057 -0.00566 4.81135 R12 4.72197 0.00070 -0.00989 -0.00343 -0.01310 4.70887 R13 4.75657 0.00077 0.00642 0.00805 0.01449 4.77106 R14 4.66585 0.00060 -0.01087 -0.00386 -0.01728 4.64858 R15 4.68292 0.00033 -0.00037 0.00169 0.00260 4.68552 R16 4.77402 0.00071 0.00977 0.01221 0.02257 4.79659 R17 4.73280 0.00034 0.00303 0.00469 0.00695 4.73975 R18 4.97432 0.00012 0.01335 0.00948 0.02186 4.99618 R19 4.83013 -0.00009 -0.00414 -0.00400 -0.00712 4.82301 R20 4.57367 -0.00015 -0.00037 -0.00053 0.00042 4.57409 R21 4.58692 0.00068 -0.00346 -0.00279 -0.00582 4.58110 R22 4.62964 0.00050 -0.00193 -0.00160 -0.00153 4.62811 R23 4.63319 -0.00063 0.00597 -0.00059 0.00677 4.63997 R24 4.90729 -0.00029 0.00141 -0.00307 -0.00226 4.90502 R25 4.83066 -0.00022 -0.00618 -0.00584 -0.01214 4.81852 R26 2.58106 -0.00335 0.00210 0.00071 0.00281 2.58387 R27 2.58445 -0.00418 0.00345 0.00167 0.00512 2.58956 R28 2.64869 0.00124 -0.00087 -0.00023 -0.00110 2.64759 R29 2.04970 0.00081 -0.00057 -0.00020 -0.00077 2.04892 R30 2.64769 0.00158 -0.00156 -0.00073 -0.00229 2.64540 R31 2.04881 0.00082 -0.00058 -0.00016 -0.00074 2.04807 R32 2.66129 -0.00079 0.00005 -0.00010 -0.00005 2.66124 R33 2.05058 0.00031 -0.00014 -0.00005 -0.00018 2.05040 R34 2.66312 -0.00121 0.00084 0.00038 0.00122 2.66435 R35 2.05051 0.00033 -0.00015 -0.00004 -0.00019 2.05031 R36 2.05055 0.00086 -0.00070 -0.00023 -0.00093 2.04962 A1 1.49126 -0.00027 0.00506 -0.00219 0.00233 1.49359 A2 2.66601 0.00004 0.00548 0.00394 0.00350 2.66951 A3 1.25523 -0.00053 -0.02459 -0.02320 -0.04831 1.20693 A4 2.25889 0.00031 0.03697 0.02420 0.05992 2.31881 A5 2.08306 0.00021 0.00772 0.00671 0.01483 2.09789 A6 2.54872 0.00015 -0.01604 -0.00666 -0.02053 2.52819 A7 1.39205 0.00004 0.00175 -0.00030 0.00082 1.39287 A8 1.02150 0.00036 0.00139 0.00041 0.00173 1.02323 A9 1.78431 -0.00009 0.01121 0.00745 0.01841 1.80272 A10 1.66670 -0.00020 -0.00377 -0.00282 -0.00672 1.65998 A11 1.50355 -0.00006 -0.01026 -0.00765 -0.01819 1.48537 A12 1.05534 0.00038 -0.00222 -0.00005 -0.00224 1.05310 A13 1.66783 0.00004 0.01058 0.00651 0.01678 1.68460 A14 2.19406 0.00003 -0.00606 -0.00362 -0.01060 2.18347 A15 2.10884 0.00006 -0.01515 -0.00960 -0.02494 2.08390 A16 1.67670 0.00011 0.00814 0.00454 0.01263 1.68933 A17 1.05894 0.00043 -0.00111 0.00081 0.00011 1.05905 A18 1.51390 -0.00006 -0.01283 -0.01007 -0.02242 1.49148 A19 2.64106 -0.00028 0.00267 0.00110 0.00256 2.64362 A20 2.04214 -0.00034 0.00643 0.00305 0.00872 2.05086 A21 2.07930 -0.00037 0.00540 0.00249 0.00796 2.08726 A22 1.78484 -0.00017 -0.01445 -0.01041 -0.02488 1.75996 A23 1.93590 -0.00003 0.00963 0.00647 0.01557 1.95148 A24 2.09941 -0.00003 -0.00193 -0.00050 -0.00236 2.09705 A25 2.06601 0.00026 -0.00795 0.00043 -0.00729 2.05872 A26 1.81392 -0.00017 -0.01606 -0.01161 -0.02763 1.78629 A27 1.46904 0.00005 -0.01500 -0.00952 -0.02447 1.44457 A28 1.30914 -0.00029 -0.03402 -0.02412 -0.05777 1.25137 A29 2.41999 0.00019 0.03849 0.02848 0.06736 2.48735 A30 2.08562 0.00031 0.01753 0.01156 0.02789 2.11351 A31 2.06291 0.00015 0.01226 0.00903 0.01864 2.08154 A32 1.67174 0.00032 0.00930 0.00783 0.01601 1.68774 A33 1.84207 0.00019 0.03480 0.02365 0.05786 1.89992 A34 1.93896 0.00003 -0.02453 -0.01381 -0.03783 1.90113 A35 1.82650 0.00020 -0.01492 -0.00902 -0.02343 1.80307 A36 1.81007 -0.00011 -0.01739 -0.01162 -0.03000 1.78007 A37 1.29226 -0.00017 -0.03478 -0.02389 -0.05844 1.23382 A38 1.48913 0.00003 -0.01192 -0.00768 -0.01936 1.46978 A39 2.16010 0.00008 0.00202 0.00246 0.00346 2.16356 A40 2.28493 0.00052 0.01971 0.02023 0.03992 2.32485 A41 2.04820 0.00015 0.01182 0.00848 0.01937 2.06757 A42 1.83729 0.00028 0.03332 0.02389 0.05693 1.89421 A43 1.70417 0.00027 0.01366 0.01065 0.02405 1.72822 A44 2.06870 -0.00015 0.00958 0.00661 0.01617 2.08487 A45 2.57698 -0.00042 -0.00470 -0.00441 -0.00928 2.56771 A46 2.02567 -0.00031 -0.00367 -0.00339 -0.00769 2.01799 A47 1.94725 0.00002 0.00701 0.00484 0.01152 1.95877 A48 1.76908 -0.00011 -0.01164 -0.00778 -0.02000 1.74908 A49 2.08320 -0.00019 0.00329 0.00459 0.00788 2.09108 A50 2.13015 -0.00040 -0.00224 -0.00411 -0.00636 2.12379 A51 2.06980 0.00059 -0.00107 -0.00049 -0.00157 2.06823 A52 2.13345 0.00046 -0.00009 0.00002 -0.00007 2.13338 A53 2.02177 0.00062 -0.00215 -0.00069 -0.00284 2.01893 A54 2.12797 -0.00108 0.00224 0.00067 0.00291 2.13088 A55 2.13293 0.00044 -0.00010 -0.00005 -0.00015 2.13278 A56 2.02318 0.00055 -0.00234 -0.00105 -0.00340 2.01978 A57 2.12708 -0.00099 0.00244 0.00110 0.00354 2.13062 A58 2.07895 -0.00082 0.00102 0.00037 0.00139 2.08034 A59 2.08810 0.00052 -0.00069 -0.00028 -0.00097 2.08713 A60 2.11613 0.00030 -0.00033 -0.00009 -0.00041 2.11572 A61 2.07873 -0.00067 0.00085 0.00033 0.00118 2.07991 A62 2.08896 0.00042 -0.00031 -0.00009 -0.00040 2.08857 A63 2.11549 0.00025 -0.00055 -0.00024 -0.00079 2.11471 A64 2.07251 0.00001 -0.00060 -0.00018 -0.00079 2.07173 A65 2.10561 -0.00001 0.00046 0.00025 0.00071 2.10632 A66 2.10506 -0.00001 0.00015 -0.00006 0.00008 2.10514 D1 -0.82298 -0.00005 0.01189 0.00303 0.01441 -0.80856 D2 0.33383 0.00012 0.00526 0.00167 0.00672 0.34055 D3 2.72346 0.00003 -0.06281 -0.03618 -0.09941 2.62405 D4 -2.40292 0.00020 -0.06944 -0.03753 -0.10710 -2.51002 D5 0.64082 0.00012 -0.00086 -0.00227 -0.00147 0.63935 D6 -0.66677 -0.00044 -0.02471 -0.02111 -0.04711 -0.71387 D7 -1.96720 0.00023 0.02058 0.01423 0.03799 -1.92921 D8 3.00839 -0.00033 -0.00327 -0.00462 -0.00765 3.00074 D9 -0.68113 0.00010 -0.00464 -0.00040 -0.00524 -0.68636 D10 0.39152 0.00020 -0.01216 -0.00415 -0.01556 0.37596 D11 2.25206 0.00005 0.03319 0.01977 0.05161 2.30368 D12 -2.95847 0.00015 0.02568 0.01602 0.04129 -2.91719 D13 1.13098 0.00027 0.02812 0.02500 0.05346 1.18444 D14 -0.21458 -0.00023 0.01237 0.00900 0.02162 -0.19296 D15 -2.79043 0.00012 0.04391 0.02682 0.07121 -2.71922 D16 2.14720 -0.00039 0.02816 0.01083 0.03937 2.18657 D17 -1.11923 -0.00020 0.07059 0.03728 0.10853 -1.01070 D18 2.03178 -0.00021 0.07353 0.03898 0.11319 2.14497 D19 -2.75306 -0.00005 -0.01697 -0.01347 -0.03257 -2.78562 D20 0.39796 -0.00006 -0.01402 -0.01176 -0.02791 0.37005 D21 2.48964 -0.00005 -0.01510 -0.00707 -0.02137 2.46826 D22 -0.64254 -0.00006 -0.01216 -0.00536 -0.01672 -0.65925 D23 1.43433 0.00036 -0.00738 0.00461 -0.00211 1.43222 D24 -1.69785 0.00035 -0.00443 0.00632 0.00255 -1.69530 D25 -0.50571 -0.00005 0.00005 0.00001 0.00039 -0.50531 D26 0.50428 -0.00008 0.00006 -0.00094 -0.00086 0.50342 D27 0.41891 -0.00003 -0.03210 -0.02169 -0.05300 0.36591 D28 -0.82830 -0.00007 -0.01898 -0.01224 -0.03098 -0.85928 D29 0.05423 -0.00034 0.03335 0.02185 0.05546 0.10969 D30 -1.11598 0.00028 0.02508 0.01836 0.04404 -1.07194 D31 1.37358 -0.00009 0.00893 0.00580 0.01472 1.38830 D32 0.11383 0.00033 -0.00885 -0.00532 -0.01388 0.09995 D33 -0.75544 -0.00017 0.00003 -0.00146 -0.00114 -0.75658 D34 0.31344 -0.00021 -0.00559 -0.00543 -0.01095 0.30249 D35 0.27387 -0.00032 0.00454 0.00089 0.00573 0.27960 D36 1.34275 -0.00036 -0.00108 -0.00309 -0.00407 1.33868 D37 1.59422 0.00017 -0.00331 0.00426 0.00116 1.59539 D38 0.44356 0.00005 0.02065 0.01407 0.03413 0.47769 D39 0.92863 0.00001 -0.00215 0.00374 0.00169 0.93033 D40 -0.22203 -0.00012 0.02180 0.01355 0.03467 -0.18737 D41 -1.81101 -0.00041 -0.02447 -0.02394 -0.04854 -1.85955 D42 -0.12895 0.00023 0.01962 0.01487 0.03513 -0.09382 D43 -1.10354 -0.00027 -0.02192 -0.02157 -0.04356 -1.14710 D44 0.57852 0.00037 0.02216 0.01725 0.04011 0.61863 D45 -0.26226 0.00027 -0.00229 0.00045 -0.00184 -0.26409 D46 -1.40276 0.00014 -0.00616 -0.00371 -0.00971 -1.41247 D47 0.69537 0.00027 -0.00558 -0.00142 -0.00718 0.68819 D48 -0.44513 0.00014 -0.00945 -0.00558 -0.01506 -0.46019 D49 0.65441 0.00020 -0.01308 -0.00775 -0.02126 0.63315 D50 -0.50162 0.00020 -0.01552 -0.00948 -0.02543 -0.52704 D51 -0.27471 0.00030 -0.00458 -0.00096 -0.00582 -0.28053 D52 -1.43074 0.00031 -0.00702 -0.00269 -0.00999 -1.44072 D53 -1.57936 -0.00031 0.02277 0.01560 0.03655 -1.54281 D54 -0.24900 0.00013 0.05646 0.03849 0.09524 -0.15376 D55 -0.73481 -0.00004 -0.00207 0.00078 -0.00213 -0.73695 D56 0.59555 0.00040 0.03162 0.02368 0.05656 0.65211 D57 1.84982 0.00018 0.00884 0.00569 0.01428 1.86411 D58 0.93645 0.00019 0.02978 0.02093 0.04912 0.98557 D59 0.74187 -0.00012 0.00386 0.00106 0.00544 0.74731 D60 -0.17151 -0.00010 0.02480 0.01630 0.04028 -0.13123 D61 0.26199 -0.00028 0.00244 -0.00038 0.00214 0.26412 D62 1.32482 -0.00020 -0.00528 -0.00488 -0.01015 1.31467 D63 -0.78114 -0.00027 -0.00574 -0.00596 -0.01165 -0.79278 D64 0.28170 -0.00018 -0.01345 -0.01046 -0.02393 0.25777 D65 -1.03426 0.00038 -0.03321 -0.01986 -0.05301 -1.08727 D66 -0.13778 0.00024 -0.04071 -0.02690 -0.06732 -0.20510 D67 0.05162 -0.00026 0.00065 0.00085 0.00174 0.05337 D68 0.94810 -0.00041 -0.00685 -0.00619 -0.01257 0.93553 D69 2.14893 0.00003 0.01107 0.01071 0.02304 2.17197 D70 0.75253 -0.00023 -0.03393 -0.02253 -0.05737 0.69516 D71 0.26083 0.00049 0.02522 0.02150 0.04849 0.30932 D72 -1.13556 0.00024 -0.01978 -0.01174 -0.03193 -1.16749 D73 -0.26703 -0.00017 -0.03840 -0.02678 -0.06561 -0.33264 D74 0.88169 0.00001 -0.01883 -0.01181 -0.03056 0.85113 D75 -1.19916 -0.00012 -0.02768 -0.02003 -0.04876 -1.24791 D76 -0.05043 0.00006 -0.00811 -0.00505 -0.01371 -0.06414 D77 -1.01595 0.00000 0.00850 0.00571 0.01370 -1.00225 D78 0.09088 0.00010 0.01240 0.00867 0.02111 0.11199 D79 0.05033 -0.00004 0.00801 0.00503 0.01353 0.06386 D80 1.15715 0.00006 0.01190 0.00799 0.02094 1.17809 D81 1.17382 0.00010 0.01371 0.00968 0.02348 1.19730 D82 0.11094 0.00006 0.01520 0.01007 0.02525 0.13619 D83 0.05016 -0.00004 0.00802 0.00502 0.01355 0.06371 D84 -1.01272 -0.00008 0.00951 0.00541 0.01532 -0.99740 D85 -0.29284 -0.00016 -0.03422 -0.02438 -0.05872 -0.35156 D86 0.86513 -0.00006 -0.01829 -0.01238 -0.02999 0.83513 D87 -1.20791 -0.00005 -0.02393 -0.01702 -0.04227 -1.25018 D88 -0.04995 0.00005 -0.00799 -0.00502 -0.01354 -0.06349 D89 -2.04426 0.00022 0.00306 -0.00033 0.00146 -2.04280 D90 0.04056 -0.00026 0.01317 0.00537 0.01766 0.05822 D91 -1.19014 0.00024 -0.02418 -0.01556 -0.04008 -1.23023 D92 0.89467 -0.00024 -0.01406 -0.00986 -0.02389 0.87079 D93 0.82552 -0.00014 0.00178 0.00099 0.00256 0.82807 D94 -0.06097 0.00035 -0.00347 -0.00113 -0.00445 -0.06542 D95 -0.19784 -0.00036 -0.00573 -0.00462 -0.01071 -0.20855 D96 -1.08432 0.00013 -0.01098 -0.00674 -0.01772 -1.10204 D97 -3.13162 -0.00001 0.00302 0.00169 0.00473 -3.12689 D98 0.00943 0.00000 0.00281 0.00172 0.00455 0.01398 D99 0.00088 0.00000 0.00017 0.00002 0.00019 0.00107 D100 -3.14126 0.00000 -0.00003 0.00005 0.00001 -3.14124 D101 3.13135 0.00001 -0.00307 -0.00174 -0.00478 3.12657 D102 -0.01029 0.00001 -0.00294 -0.00149 -0.00440 -0.01469 D103 -0.00089 0.00000 -0.00016 -0.00007 -0.00024 -0.00113 D104 3.14065 0.00001 -0.00003 0.00018 0.00014 3.14080 D105 -0.00016 0.00000 -0.00005 0.00001 -0.00003 -0.00018 D106 -3.14152 0.00000 0.00000 0.00014 0.00014 -3.14139 D107 -3.14117 0.00000 0.00017 -0.00002 0.00016 -3.14101 D108 0.00065 -0.00001 0.00021 0.00011 0.00033 0.00097 D109 0.00018 0.00000 0.00003 0.00009 0.00012 0.00030 D110 -3.14146 0.00000 0.00000 0.00007 0.00007 -3.14139 D111 -3.14136 -0.00001 -0.00012 -0.00018 -0.00029 3.14154 D112 0.00019 0.00000 -0.00014 -0.00020 -0.00034 -0.00015 D113 -0.00057 0.00000 -0.00009 0.00000 -0.00009 -0.00066 D114 3.14053 0.00002 -0.00024 -0.00005 -0.00030 3.14024 D115 3.14080 0.00001 -0.00013 -0.00012 -0.00026 3.14054 D116 -0.00129 0.00002 -0.00028 -0.00018 -0.00046 -0.00175 D117 0.00056 -0.00001 0.00010 -0.00005 0.00005 0.00060 D118 -3.14054 -0.00002 0.00025 0.00000 0.00025 -3.14029 D119 -3.14100 -0.00001 0.00013 -0.00003 0.00010 -3.14090 D120 0.00109 -0.00002 0.00028 0.00003 0.00031 0.00139 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.173237 0.001800 NO RMS Displacement 0.032507 0.001200 NO Predicted change in Energy=-1.888781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 02:57:26 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.627437 -0.236353 0.018891 2 29 0 -0.925494 0.136637 6.276486 3 29 0 2.290247 0.080636 4.063977 4 29 0 -1.963991 -0.111482 3.983498 5 29 0 0.207251 -1.221472 4.307296 6 29 0 1.598564 -1.331970 2.061846 7 29 0 -0.792740 -0.967828 1.972870 8 29 0 -1.232837 1.437474 2.110311 9 29 0 1.192312 1.057938 2.051861 10 29 0 0.088618 1.285368 4.339190 11 7 0 0.273000 -0.121262 -1.995034 12 6 0 1.323739 -0.089039 -2.869385 13 6 0 -0.999577 -0.058556 -2.499458 14 6 0 1.140181 0.006712 -4.255051 15 1 0 2.309618 -0.141694 -2.421216 16 6 0 -1.253759 0.038109 -3.872675 17 1 0 -1.797902 -0.088247 -1.767067 18 6 0 -0.168239 0.072158 -4.771751 19 1 0 2.005164 0.028755 -4.909726 20 1 0 -2.278101 0.085370 -4.227175 21 1 0 -0.338182 0.147944 -5.840283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.458189 0.000000 3 Cu 4.384990 3.903757 0.000000 4 Cu 4.738059 2.529393 4.259334 0.000000 5 Cu 4.420117 2.646749 2.468514 2.459921 0.000000 6 Cu 2.513390 5.127462 2.546058 4.227781 2.643862 7 Cu 2.523885 4.445062 3.869989 2.479472 2.552227 8 Cu 3.261343 4.375346 4.250875 2.538244 3.737725 9 Cu 2.475326 4.814702 2.491825 3.880852 3.354555 10 Cu 4.612043 2.470045 2.524736 2.508168 2.509848 11 N 2.048113 8.361874 6.389184 6.383343 6.397980 12 C 2.974673 9.421090 7.002460 7.600769 7.350762 13 C 3.003476 8.778427 7.343091 6.554511 7.010043 14 C 4.311446 10.732994 8.398472 8.804745 8.700148 15 H 2.965268 9.284042 6.489032 7.699676 7.131532 16 C 4.331110 10.154946 8.692079 7.889630 8.404345 17 H 3.015601 8.093850 7.123381 5.753010 6.496362 18 C 4.866059 11.074345 9.171385 8.939398 9.178429 19 H 5.124420 11.564244 8.978380 9.739779 9.473598 20 H 5.155069 10.590518 9.466416 8.219037 8.984542 21 H 5.950632 12.130999 10.247318 9.960785 10.254080 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.420506 0.000000 8 Cu 3.960935 2.449093 0.000000 9 Cu 2.424211 2.837323 2.455365 0.000000 10 Cu 3.783740 3.384251 2.595627 2.549851 0.000000 11 N 4.436352 4.194847 4.642313 4.314280 6.491148 12 C 5.092882 5.357163 5.802043 5.054849 7.441645 13 C 5.401612 4.568509 4.852060 5.173532 7.053893 14 C 6.473436 6.593399 6.942343 6.394132 8.752241 15 H 4.692569 5.441977 5.964688 4.764022 7.257578 16 C 6.725430 5.949357 6.144492 6.490257 8.413819 17 H 5.267201 3.971290 4.204900 4.983907 6.536983 18 C 7.196611 6.852845 7.096495 7.027413 9.194949 19 H 7.114753 7.496104 7.858121 7.084041 9.528624 20 H 7.522577 6.461894 6.563878 7.239886 8.967941 21 H 8.269509 7.905500 8.104026 8.090515 10.251710 11 12 13 14 15 11 N 0.000000 12 C 1.367327 0.000000 13 C 1.370337 2.352779 0.000000 14 C 2.424058 1.401046 2.768561 0.000000 15 H 2.080832 1.084244 3.311163 2.180036 0.000000 16 C 2.425268 2.768800 1.399885 2.424489 3.851846 17 H 2.083672 3.310551 1.083790 3.851157 4.159626 18 C 2.818201 2.423010 2.423123 1.408270 3.422064 19 H 3.393866 2.154346 3.852984 1.085026 2.512852 20 H 3.396065 3.853214 2.154146 3.419300 4.935606 21 H 3.902813 3.412385 3.411920 2.172203 4.334138 16 17 18 19 20 16 C 0.000000 17 H 2.178449 0.000000 18 C 1.409911 3.421937 0.000000 19 H 3.419962 4.934907 2.178211 0.000000 20 H 1.084979 2.512541 2.179049 4.337677 0.000000 21 H 2.172976 4.333319 1.084613 2.524166 2.523750 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3023115 0.0931746 0.0842689 Leave Link 202 at Wed Jul 30 02:57:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3677.3437411461 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 02:57:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6755 LenP2D= 26236. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205310 NUsed= 214768 NTot= 214800 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 02:58:05 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:58:16 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2355.84284091604 Leave Link 401 at Wed Jul 30 02:58:40 2008, MaxMem= 1009254400 cpu: 51.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214767 words used for storage of precomputed grid. IEnd= 558565 IEndB= 558565 NGot=1009254400 MDV=1008805196 LenX=1008805196 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07617294930 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07617294930 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.03D-03 MaxDP=2.92D-02 OVMax= 2.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.13D-04 CP: 1.00D+00 E= -2210.07751506660 Delta-E= -0.001342117301 Rises=F Damp=T DIIS: error= 9.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07751506660 IErMin= 2 ErrMin= 9.63D-04 ErrMax= 9.63D-04 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03 Coeff-Com: -0.826D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.818D+00 0.182D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=1.32D-02 DE=-1.34D-03 OVMax= 7.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-04 CP: 1.00D+00 2.03D+00 E= -2210.07846293819 Delta-E= -0.000947871593 Rises=F Damp=F DIIS: error= 9.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07846293819 IErMin= 3 ErrMin= 9.30D-04 ErrMax= 9.30D-04 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 3.97D-04 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: -0.744D+00 0.144D+01 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D+00 0.356D+00 0.827D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.71D-04 MaxDP=1.60D-02 DE=-9.48D-04 OVMax= 1.89D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.40D-04 CP: 1.00D+00 2.19D+00 -9.73D-01 E= -2210.07578050286 Delta-E= 0.002682435326 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07846293819 IErMin= 3 ErrMin= 9.30D-04 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 4.43D-03 BMatP= 3.97D-04 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.362D+00 0.691D+00 0.511D+00 0.160D+00 Coeff-En: 0.000D+00 0.000D+00 0.767D+00 0.233D+00 Coeff: -0.651D-01 0.124D+00 0.721D+00 0.220D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=8.41D-03 DE= 2.68D-03 OVMax= 1.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-05 CP: 1.00D+00 2.12D+00 6.19D-02 3.43D-01 E= -2210.07889482609 Delta-E= -0.003114323229 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07889482609 IErMin= 5 ErrMin= 5.56D-04 ErrMax= 5.56D-04 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.56D-03 Coeff-Com: -0.110D+00 0.203D+00 0.481D+00 0.119D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.293D+00 0.000D+00 0.707D+00 Coeff: -0.109D+00 0.202D+00 0.480D+00 0.118D+00 0.309D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=2.78D-03 DE=-3.11D-03 OVMax= 1.92D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 2.10D+00 3.97D-01 2.49D-01 5.65D-01 E= -2210.07906816621 Delta-E= -0.000173340117 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07906816621 IErMin= 6 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 8.69D-07 BMatP= 2.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-01-0.117D+00 0.178D+00 0.308D-01 0.243D+00 0.607D+00 Coeff: 0.590D-01-0.117D+00 0.178D+00 0.308D-01 0.243D+00 0.607D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.95D-04 DE=-1.73D-04 OVMax= 9.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.19D-06 CP: 1.00D+00 2.10D+00 4.06D-01 2.71D-01 6.41D-01 CP: 7.12D-01 E= -2210.07906929474 Delta-E= -0.000001128535 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07906929474 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 8.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-01-0.986D-01 0.827D-01 0.127D-01 0.137D+00 0.388D+00 Coeff-Com: 0.428D+00 Coeff: 0.502D-01-0.986D-01 0.827D-01 0.127D-01 0.137D+00 0.388D+00 Coeff: 0.428D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=7.72D-05 DE=-1.13D-06 OVMax= 2.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 2.10D+00 4.07D-01 2.75D-01 6.67D-01 CP: 7.89D-01 8.29D-01 E= -2210.07906941109 Delta-E= -0.000000116346 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07906941109 IErMin= 8 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.428D-01 0.112D-01 0.402D-04 0.365D-01 0.134D+00 Coeff-Com: 0.322D+00 0.516D+00 Coeff: 0.221D-01-0.428D-01 0.112D-01 0.402D-04 0.365D-01 0.134D+00 Coeff: 0.322D+00 0.516D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=4.42D-05 DE=-1.16D-07 OVMax= 2.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 2.10D+00 4.08D-01 2.79D-01 6.72D-01 CP: 7.99D-01 9.18D-01 8.86D-01 E= -2210.07906944317 Delta-E= -0.000000032076 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07906944317 IErMin= 9 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.526D-02-0.118D-01-0.266D-02-0.886D-02-0.793D-02 Coeff-Com: 0.103D+00 0.345D+00 0.585D+00 Coeff: 0.286D-02-0.526D-02-0.118D-01-0.266D-02-0.886D-02-0.793D-02 Coeff: 0.103D+00 0.345D+00 0.585D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=1.72D-05 DE=-3.21D-08 OVMax= 1.41D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 2.10D+00 4.09D-01 2.79D-01 6.81D-01 CP: 8.16D-01 9.58D-01 1.06D+00 9.86D-01 E= -2210.07906945061 Delta-E= -0.000000007446 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07906945061 IErMin=10 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 4.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.524D-02-0.917D-02-0.132D-02-0.134D-01-0.341D-01 Coeff-Com: -0.551D-02 0.105D+00 0.449D+00 0.508D+00 Coeff: -0.260D-02 0.524D-02-0.917D-02-0.132D-02-0.134D-01-0.341D-01 Coeff: -0.551D-02 0.105D+00 0.449D+00 0.508D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=1.05D-05 DE=-7.45D-09 OVMax= 7.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 2.10D+00 4.09D-01 2.79D-01 6.83D-01 CP: 8.25D-01 9.92D-01 1.07D+00 1.03D+00 7.43D-01 E= -2210.07906945312 Delta-E= -0.000000002512 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07906945312 IErMin=11 ErrMin= 5.47D-07 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.430D-02-0.437D-02-0.455D-03-0.760D-02-0.209D-01 Coeff-Com: -0.180D-01 0.117D-01 0.220D+00 0.343D+00 0.475D+00 Coeff: -0.217D-02 0.430D-02-0.437D-02-0.455D-03-0.760D-02-0.209D-01 Coeff: -0.180D-01 0.117D-01 0.220D+00 0.343D+00 0.475D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=5.51D-06 DE=-2.51D-09 OVMax= 2.03D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 2.10D+00 4.09D-01 2.80D-01 6.82D-01 CP: 8.24D-01 1.01D+00 1.09D+00 1.07D+00 7.87D-01 CP: 7.97D-01 E= -2210.07906945337 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07906945337 IErMin=12 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.201D-02-0.955D-03 0.586D-04-0.261D-02-0.826D-02 Coeff-Com: -0.142D-01-0.215D-01 0.506D-01 0.139D+00 0.333D+00 0.524D+00 Coeff: -0.103D-02 0.201D-02-0.955D-03 0.586D-04-0.261D-02-0.826D-02 Coeff: -0.142D-01-0.215D-01 0.506D-01 0.139D+00 0.333D+00 0.524D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=1.41D-06 DE=-2.47D-10 OVMax= 1.28D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 2.10D+00 4.09D-01 2.80D-01 6.83D-01 CP: 8.25D-01 1.01D+00 1.10D+00 1.09D+00 8.05D-01 CP: 8.74D-01 8.22D-01 E= -2210.07906945353 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07906945353 IErMin=13 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 9.31D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.578D-03 0.106D-03 0.113D-03-0.429D-03-0.174D-02 Coeff-Com: -0.647D-02-0.159D-01-0.309D-02 0.348D-01 0.140D+00 0.353D+00 Coeff-Com: 0.500D+00 Coeff: -0.299D-03 0.578D-03 0.106D-03 0.113D-03-0.429D-03-0.174D-02 Coeff: -0.647D-02-0.159D-01-0.309D-02 0.348D-01 0.140D+00 0.353D+00 Coeff: 0.500D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=7.04D-07 DE=-1.60D-10 OVMax= 4.46D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 2.10D+00 4.09D-01 2.80D-01 6.83D-01 CP: 8.25D-01 1.01D+00 1.11D+00 1.10D+00 8.23D-01 CP: 8.67D-01 9.06D-01 8.89D-01 E= -2210.07906945358 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07906945358 IErMin=14 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 9.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-04-0.848D-04 0.286D-03 0.612D-04 0.302D-03 0.756D-03 Coeff-Com: -0.730D-03-0.512D-02-0.129D-01-0.853D-02 0.185D-01 0.956D-01 Coeff-Com: 0.383D+00 0.529D+00 Coeff: 0.406D-04-0.848D-04 0.286D-03 0.612D-04 0.302D-03 0.756D-03 Coeff: -0.730D-03-0.512D-02-0.129D-01-0.853D-02 0.185D-01 0.956D-01 Coeff: 0.383D+00 0.529D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.39D-07 DE=-5.18D-11 OVMax= 2.18D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 2.10D+00 4.09D-01 2.80D-01 6.83D-01 CP: 8.25D-01 1.01D+00 1.11D+00 1.10D+00 8.27D-01 CP: 8.93D-01 9.29D-01 1.02D+00 6.66D-01 E= -2210.07906945354 Delta-E= 0.000000000039 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2210.07906945358 IErMin=15 ErrMin= 4.89D-08 ErrMax= 4.89D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.195D-03 0.204D-03 0.228D-04 0.338D-03 0.982D-03 Coeff-Com: 0.652D-03-0.520D-03-0.878D-02-0.142D-01-0.160D-01-0.585D-02 Coeff-Com: 0.178D+00 0.389D+00 0.477D+00 Coeff: 0.981D-04-0.195D-03 0.204D-03 0.228D-04 0.338D-03 0.982D-03 Coeff: 0.652D-03-0.520D-03-0.878D-02-0.142D-01-0.160D-01-0.585D-02 Coeff: 0.178D+00 0.389D+00 0.477D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.80D-07 DE= 3.91D-11 OVMax= 9.08D-07 SCF Done: E(RB+HF-LYP) = -2210.07906945 A.U. after 15 cycles Convg = 0.8106D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521010040332D+03 PE=-1.273811411709D+04 EE= 5.329681266163D+03 Leave Link 502 at Wed Jul 30 03:08:51 2008, MaxMem= 1009254400 cpu: 2371.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6755 LenP2D= 26236. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 03:09:13 2008, MaxMem= 1009254400 cpu: 40.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 03:09:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 03:12:00 2008, MaxMem= 1009254400 cpu: 581.1 (Enter /share/apps//g03/l716.exe) Dipole = 2.79478520D-02 2.39751453D-02-3.77947899D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002942515 0.000000276 -0.005148446 2 29 -0.002446346 -0.000357464 -0.000340323 3 29 0.001966183 0.000479594 0.001427545 4 29 -0.000047384 -0.000085324 0.002268408 5 29 0.001189599 -0.003279933 -0.000314944 6 29 -0.000621878 -0.002056051 0.000410820 7 29 -0.000138490 0.000033640 0.001772551 8 29 -0.000075515 0.001699158 0.001105233 9 29 -0.002628661 0.000792913 0.000392899 10 29 0.000551977 0.002918325 -0.001484924 11 7 -0.002932211 0.000325833 -0.006226529 12 6 -0.005811884 -0.000271497 0.005906457 13 6 0.008634288 -0.000509000 0.004724687 14 6 0.000276426 0.000135717 -0.002424621 15 1 0.001462192 0.000009953 -0.000580206 16 6 -0.000332940 0.000197234 -0.003194485 17 1 -0.001556507 0.000044752 -0.000056747 18 6 -0.000114240 -0.000182233 0.003540101 19 1 0.000235196 0.000051109 -0.000378348 20 1 -0.000382263 0.000025981 -0.000237005 21 1 -0.000170056 0.000027018 -0.001162123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008634288 RMS 0.002339010 Leave Link 716 at Wed Jul 30 03:12:11 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005977218 RMS 0.000708324 Search for a local minimum. Step number 44 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 Trust test= 1.36D+00 RLast= 4.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00348 0.00467 0.01379 0.01917 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02174 0.02206 0.02349 0.02977 0.03063 Eigenvalues --- 0.03832 0.04390 0.05527 0.05727 0.06215 Eigenvalues --- 0.06434 0.07170 0.07573 0.07676 0.07885 Eigenvalues --- 0.08228 0.08386 0.09136 0.09307 0.09438 Eigenvalues --- 0.09651 0.10504 0.10803 0.11361 0.12002 Eigenvalues --- 0.12331 0.12872 0.16000 0.16001 0.16029 Eigenvalues --- 0.16140 0.17764 0.20619 0.22032 0.23194 Eigenvalues --- 0.24965 0.33179 0.33638 0.33968 0.34035 Eigenvalues --- 0.36546 0.41041 0.44496 0.45682 0.46120 Eigenvalues --- 0.54930 0.956381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.11618887D-04. Quartic linear search produced a step of 0.67450. Iteration 1 RMS(Cart)= 0.03180726 RMS(Int)= 0.00199408 Iteration 2 RMS(Cart)= 0.00178066 RMS(Int)= 0.00099835 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00099834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74962 0.00136 0.00981 0.02062 0.02741 4.77703 R2 4.76945 0.00178 -0.03701 0.02213 -0.01195 4.75750 R3 6.16304 0.00171 0.12240 0.10750 0.22651 6.38955 R4 4.67769 0.00099 0.00456 0.01533 0.02100 4.69869 R5 3.87037 0.00020 -0.00160 -0.00067 -0.00227 3.86810 R6 7.37703 0.00037 -0.02196 0.01376 -0.00860 7.36843 R7 4.77986 -0.00113 0.03432 0.01696 0.05173 4.83159 R8 5.00163 0.00069 0.00662 0.02127 0.02840 5.03003 R9 4.66771 0.00096 -0.02615 0.00457 -0.02171 4.64599 R10 4.66481 0.00074 -0.00395 0.00751 0.00335 4.66816 R11 4.81135 0.00072 -0.00382 0.00484 0.00043 4.81178 R12 4.70887 0.00079 -0.00884 0.00409 -0.00438 4.70449 R13 4.77106 0.00077 0.00978 0.01569 0.02562 4.79668 R14 4.64858 0.00059 -0.01165 0.00192 -0.01303 4.63555 R15 4.68552 0.00025 0.00175 0.00400 0.00747 4.69299 R16 4.79659 0.00068 0.01522 0.01785 0.03381 4.83039 R17 4.73975 0.00035 0.00469 0.00953 0.01314 4.75289 R18 4.99618 0.00002 0.01474 0.00756 0.02115 5.01732 R19 4.82301 -0.00010 -0.00480 -0.00456 -0.00788 4.81513 R20 4.57409 -0.00020 0.00028 -0.00100 0.00133 4.57542 R21 4.58110 0.00098 -0.00393 -0.00316 -0.00661 4.57448 R22 4.62811 0.00068 -0.00103 0.00112 0.00221 4.63033 R23 4.63997 -0.00073 0.00457 -0.00744 -0.00098 4.63899 R24 4.90502 -0.00050 -0.00152 -0.00952 -0.01213 4.89290 R25 4.81852 -0.00020 -0.00819 -0.00866 -0.01688 4.80164 R26 2.58387 -0.00459 0.00190 -0.00157 0.00032 2.58420 R27 2.58956 -0.00598 0.00345 -0.00094 0.00251 2.59207 R28 2.64759 0.00170 -0.00074 0.00084 0.00010 2.64769 R29 2.04892 0.00109 -0.00052 0.00043 -0.00009 2.04884 R30 2.64540 0.00226 -0.00155 0.00045 -0.00110 2.64430 R31 2.04807 0.00111 -0.00050 0.00051 0.00001 2.04808 R32 2.66124 -0.00102 -0.00003 -0.00037 -0.00041 2.66084 R33 2.05040 0.00042 -0.00012 0.00010 -0.00002 2.05038 R34 2.66435 -0.00171 0.00082 -0.00024 0.00058 2.66493 R35 2.05031 0.00044 -0.00013 0.00014 0.00001 2.05033 R36 2.04962 0.00117 -0.00063 0.00050 -0.00013 2.04949 A1 1.49359 -0.00033 0.00157 -0.00858 -0.00725 1.48634 A2 2.66951 0.00007 0.00236 0.00310 0.00036 2.66987 A3 1.20693 -0.00053 -0.03258 -0.03018 -0.06291 1.14402 A4 2.31881 0.00032 0.04042 0.01858 0.05748 2.37629 A5 2.09789 0.00024 0.01000 0.00822 0.01871 2.11660 A6 2.52819 0.00012 -0.01385 0.00249 -0.00913 2.51906 A7 1.39287 0.00003 0.00055 -0.00088 -0.00109 1.39178 A8 1.02323 0.00046 0.00117 -0.00082 0.00030 1.02353 A9 1.80272 -0.00015 0.01242 0.00384 0.01605 1.81877 A10 1.65998 -0.00020 -0.00453 -0.00660 -0.01128 1.64871 A11 1.48537 0.00001 -0.01227 -0.01076 -0.02338 1.46198 A12 1.05310 0.00049 -0.00151 -0.00042 -0.00185 1.05125 A13 1.68460 0.00006 0.01132 0.00339 0.01440 1.69900 A14 2.18347 0.00008 -0.00715 -0.00294 -0.01108 2.17238 A15 2.08390 0.00009 -0.01682 -0.00989 -0.02701 2.05689 A16 1.68933 0.00016 0.00852 0.00254 0.01101 1.70034 A17 1.05905 0.00056 0.00008 0.00104 0.00171 1.06076 A18 1.49148 -0.00001 -0.01513 -0.01198 -0.02649 1.46498 A19 2.64362 -0.00033 0.00172 0.00084 0.00133 2.64495 A20 2.05086 -0.00043 0.00588 -0.00087 0.00410 2.05495 A21 2.08726 -0.00051 0.00537 0.00279 0.00821 2.09547 A22 1.75996 -0.00019 -0.01678 -0.01003 -0.02686 1.73311 A23 1.95148 -0.00007 0.01050 0.00612 0.01607 1.96755 A24 2.09705 -0.00009 -0.00159 0.00098 -0.00062 2.09643 A25 2.05872 0.00037 -0.00492 0.00643 0.00163 2.06035 A26 1.78629 -0.00018 -0.01863 -0.01062 -0.02923 1.75706 A27 1.44457 0.00012 -0.01651 -0.00910 -0.02566 1.41891 A28 1.25137 -0.00025 -0.03897 -0.02522 -0.06388 1.18749 A29 2.48735 0.00012 0.04543 0.03069 0.07608 2.56343 A30 2.11351 0.00027 0.01881 0.01057 0.02707 2.14057 A31 2.08154 0.00012 0.01257 0.00933 0.01839 2.09994 A32 1.68774 0.00033 0.01080 0.00813 0.01758 1.70532 A33 1.89992 0.00015 0.03903 0.02296 0.06121 1.96113 A34 1.90113 0.00004 -0.02552 -0.01116 -0.03621 1.86492 A35 1.80307 0.00022 -0.01580 -0.00749 -0.02282 1.78025 A36 1.78007 -0.00008 -0.02023 -0.01104 -0.03264 1.74743 A37 1.23382 -0.00012 -0.03942 -0.02443 -0.06367 1.17015 A38 1.46978 0.00008 -0.01306 -0.00747 -0.02017 1.44961 A39 2.16356 0.00001 0.00234 0.00328 0.00360 2.16717 A40 2.32485 0.00058 0.02692 0.02743 0.05443 2.37928 A41 2.06757 0.00008 0.01306 0.00994 0.02169 2.08926 A42 1.89421 0.00022 0.03840 0.02606 0.06441 1.95862 A43 1.72822 0.00024 0.01622 0.01154 0.02760 1.75582 A44 2.08487 -0.00022 0.01090 0.00437 0.01525 2.10012 A45 2.56771 -0.00051 -0.00626 -0.00520 -0.01178 2.55593 A46 2.01799 -0.00039 -0.00518 -0.00263 -0.00863 2.00935 A47 1.95877 0.00001 0.00777 0.00591 0.01329 1.97206 A48 1.74908 -0.00012 -0.01349 -0.00817 -0.02249 1.72659 A49 2.09108 -0.00059 0.00531 0.00708 0.01239 2.10347 A50 2.12379 -0.00028 -0.00429 -0.00735 -0.01164 2.11215 A51 2.06823 0.00087 -0.00106 0.00026 -0.00080 2.06743 A52 2.13338 0.00060 -0.00005 0.00024 0.00020 2.13357 A53 2.01893 0.00086 -0.00191 0.00152 -0.00040 2.01853 A54 2.13088 -0.00146 0.00196 -0.00176 0.00020 2.13108 A55 2.13278 0.00060 -0.00010 0.00019 0.00009 2.13288 A56 2.01978 0.00082 -0.00229 0.00090 -0.00139 2.01839 A57 2.13062 -0.00143 0.00239 -0.00110 0.00129 2.13192 A58 2.08034 -0.00114 0.00094 -0.00058 0.00036 2.08070 A59 2.08713 0.00073 -0.00066 0.00028 -0.00038 2.08675 A60 2.11572 0.00041 -0.00028 0.00030 0.00002 2.11574 A61 2.07991 -0.00093 0.00080 -0.00053 0.00027 2.08018 A62 2.08857 0.00057 -0.00027 0.00029 0.00003 2.08859 A63 2.11471 0.00036 -0.00053 0.00023 -0.00030 2.11441 A64 2.07173 0.00000 -0.00053 0.00042 -0.00012 2.07161 A65 2.10632 -0.00002 0.00048 -0.00003 0.00044 2.10676 A66 2.10514 0.00002 0.00006 -0.00038 -0.00033 2.10482 D1 -0.80856 -0.00014 0.00972 -0.00313 0.00611 -0.80246 D2 0.34055 0.00010 0.00453 0.00018 0.00445 0.34500 D3 2.62405 0.00003 -0.06705 -0.02081 -0.08697 2.53709 D4 -2.51002 0.00026 -0.07224 -0.01751 -0.08862 -2.59864 D5 0.63935 0.00003 -0.00099 -0.00140 -0.00024 0.63911 D6 -0.71387 -0.00054 -0.03177 -0.02519 -0.05827 -0.77215 D7 -1.92921 0.00020 0.02562 0.01490 0.04499 -1.88422 D8 3.00074 -0.00038 -0.00516 -0.00888 -0.01304 2.98771 D9 -0.68636 0.00018 -0.00353 0.00046 -0.00307 -0.68943 D10 0.37596 0.00031 -0.01050 -0.00090 -0.01060 0.36536 D11 2.30368 0.00009 0.03481 0.00967 0.04374 2.34741 D12 -2.91719 0.00022 0.02785 0.00832 0.03620 -2.88099 D13 1.18444 0.00026 0.03606 0.03257 0.06906 1.25350 D14 -0.19296 -0.00022 0.01458 0.00963 0.02450 -0.16845 D15 -2.71922 0.00013 0.04803 0.02153 0.07152 -2.64769 D16 2.18657 -0.00034 0.02655 -0.00141 0.02697 2.21354 D17 -1.01070 -0.00028 0.07320 0.01791 0.09152 -0.91918 D18 2.14497 -0.00029 0.07634 0.01858 0.09533 2.24030 D19 -2.78562 -0.00002 -0.02197 -0.01369 -0.03758 -2.82320 D20 0.37005 -0.00003 -0.01883 -0.01301 -0.03376 0.33629 D21 2.46826 -0.00004 -0.01442 -0.00136 -0.01453 2.45374 D22 -0.65925 -0.00006 -0.01128 -0.00068 -0.01071 -0.66996 D23 1.43222 0.00041 -0.00142 0.01843 0.01727 1.44949 D24 -1.69530 0.00039 0.00172 0.01910 0.02109 -1.67421 D25 -0.50531 -0.00011 0.00027 0.00103 0.00173 -0.50358 D26 0.50342 -0.00008 -0.00058 -0.00245 -0.00302 0.50040 D27 0.36591 0.00007 -0.03575 -0.02142 -0.05622 0.30969 D28 -0.85928 -0.00007 -0.02090 -0.01201 -0.03252 -0.89180 D29 0.10969 -0.00052 0.03741 0.01380 0.05134 0.16103 D30 -1.07194 0.00027 0.02971 0.01684 0.04711 -1.02483 D31 1.38830 -0.00014 0.00993 0.00856 0.01848 1.40678 D32 0.09995 0.00043 -0.00936 0.00242 -0.00672 0.09323 D33 -0.75658 -0.00019 -0.00077 -0.00214 -0.00260 -0.75918 D34 0.30249 -0.00024 -0.00738 -0.00633 -0.01361 0.28888 D35 0.27960 -0.00037 0.00387 -0.00108 0.00310 0.28271 D36 1.33868 -0.00042 -0.00275 -0.00527 -0.00791 1.33077 D37 1.59539 0.00031 0.00078 0.01037 0.01129 1.60667 D38 0.47769 0.00007 0.02302 0.01281 0.03514 0.51284 D39 0.93033 0.00009 0.00114 0.01060 0.01175 0.94208 D40 -0.18737 -0.00015 0.02338 0.01303 0.03561 -0.15176 D41 -1.85955 -0.00042 -0.03274 -0.03161 -0.06466 -1.92421 D42 -0.09382 0.00026 0.02370 0.01910 0.04387 -0.04995 D43 -1.14710 -0.00025 -0.02938 -0.02997 -0.05952 -1.20661 D44 0.61863 0.00043 0.02706 0.02074 0.04901 0.66764 D45 -0.26409 0.00031 -0.00124 0.00222 0.00098 -0.26311 D46 -1.41247 0.00018 -0.00655 -0.00416 -0.01055 -1.42301 D47 0.68819 0.00029 -0.00485 -0.00030 -0.00530 0.68289 D48 -0.46019 0.00016 -0.01016 -0.00668 -0.01683 -0.47701 D49 0.63315 0.00023 -0.01434 -0.00793 -0.02266 0.61049 D50 -0.52704 0.00025 -0.01715 -0.01044 -0.02795 -0.55499 D51 -0.28053 0.00036 -0.00393 0.00095 -0.00328 -0.28381 D52 -1.44072 0.00038 -0.00674 -0.00156 -0.00857 -1.44929 D53 -1.54281 -0.00035 0.02465 0.01346 0.03616 -1.50665 D54 -0.15376 0.00004 0.06424 0.03883 0.10353 -0.05023 D55 -0.73695 0.00006 -0.00144 0.00022 -0.00210 -0.73904 D56 0.65211 0.00044 0.03815 0.02559 0.06527 0.71737 D57 1.86411 0.00020 0.00963 0.00796 0.01710 1.88120 D58 0.98557 0.00023 0.03313 0.02352 0.05489 1.04045 D59 0.74731 -0.00017 0.00367 0.00192 0.00591 0.75322 D60 -0.13123 -0.00014 0.02717 0.01748 0.04370 -0.08753 D61 0.26412 -0.00031 0.00144 -0.00212 -0.00057 0.26355 D62 1.31467 -0.00020 -0.00684 -0.00540 -0.01227 1.30241 D63 -0.79278 -0.00028 -0.00786 -0.00731 -0.01504 -0.80782 D64 0.25777 -0.00017 -0.01614 -0.01059 -0.02673 0.23103 D65 -1.08727 0.00060 -0.03575 -0.01096 -0.04641 -1.13368 D66 -0.20510 0.00042 -0.04541 -0.02015 -0.06520 -0.27030 D67 0.05337 -0.00029 0.00118 0.00223 0.00374 0.05710 D68 0.93553 -0.00047 -0.00848 -0.00696 -0.01505 0.92049 D69 2.17197 0.00004 0.01554 0.01571 0.03270 2.20467 D70 0.69516 -0.00020 -0.03870 -0.02011 -0.05966 0.63550 D71 0.30932 0.00058 0.03271 0.02525 0.05980 0.36912 D72 -1.16749 0.00034 -0.02153 -0.01056 -0.03256 -1.20005 D73 -0.33264 -0.00016 -0.04425 -0.02804 -0.07280 -0.40543 D74 0.85113 -0.00001 -0.02061 -0.01164 -0.03231 0.81882 D75 -1.24791 -0.00011 -0.03289 -0.02174 -0.05575 -1.30366 D76 -0.06414 0.00003 -0.00925 -0.00534 -0.01526 -0.07941 D77 -1.00225 0.00004 0.00924 0.00579 0.01456 -0.98769 D78 0.11199 0.00011 0.01424 0.00922 0.02375 0.13574 D79 0.06386 -0.00001 0.00912 0.00549 0.01532 0.07918 D80 1.17809 0.00005 0.01412 0.00892 0.02451 1.20260 D81 1.19730 0.00014 0.01584 0.01013 0.02605 1.22335 D82 0.13619 0.00007 0.01703 0.00952 0.02657 0.16277 D83 0.06371 -0.00001 0.00914 0.00537 0.01516 0.07886 D84 -0.99740 -0.00008 0.01033 0.00475 0.01568 -0.98172 D85 -0.35156 -0.00017 -0.03961 -0.02814 -0.06821 -0.41977 D86 0.83513 -0.00011 -0.02023 -0.01379 -0.03323 0.80190 D87 -1.25018 -0.00003 -0.02851 -0.01978 -0.05029 -1.30047 D88 -0.06349 0.00003 -0.00913 -0.00544 -0.01531 -0.07880 D89 -2.04280 0.00029 0.00099 -0.00399 -0.00426 -2.04706 D90 0.05822 -0.00034 0.01191 0.00380 0.01485 0.07307 D91 -1.23023 0.00037 -0.02704 -0.01629 -0.04367 -1.27390 D92 0.87079 -0.00026 -0.01611 -0.00850 -0.02455 0.84623 D93 0.82807 -0.00028 0.00172 -0.00568 -0.00423 0.82384 D94 -0.06542 0.00035 -0.00300 -0.00096 -0.00386 -0.06928 D95 -0.20855 -0.00043 -0.00723 -0.01205 -0.01980 -0.22835 D96 -1.10204 0.00020 -0.01195 -0.00734 -0.01944 -1.12148 D97 -3.12689 -0.00001 0.00319 0.00056 0.00378 -3.12311 D98 0.01398 -0.00001 0.00307 0.00055 0.00364 0.01762 D99 0.00107 -0.00001 0.00013 -0.00016 -0.00003 0.00104 D100 -3.14124 0.00000 0.00001 -0.00017 -0.00017 -3.14142 D101 3.12657 0.00002 -0.00323 -0.00012 -0.00331 3.12326 D102 -0.01469 0.00001 -0.00297 -0.00046 -0.00340 -0.01809 D103 -0.00113 0.00001 -0.00016 0.00050 0.00033 -0.00080 D104 3.14080 0.00001 0.00010 0.00015 0.00024 3.14104 D105 -0.00018 0.00000 -0.00002 -0.00029 -0.00031 -0.00049 D106 -3.14139 0.00000 0.00009 -0.00002 0.00007 -3.14132 D107 -3.14101 -0.00001 0.00011 -0.00028 -0.00016 -3.14117 D108 0.00097 -0.00001 0.00022 -0.00001 0.00022 0.00119 D109 0.00030 -0.00001 0.00008 -0.00037 -0.00028 0.00002 D110 -3.14139 -0.00001 0.00005 -0.00049 -0.00044 3.14136 D111 3.14154 0.00000 -0.00019 0.00000 -0.00018 3.14135 D112 -0.00015 0.00000 -0.00023 -0.00012 -0.00034 -0.00049 D113 -0.00066 0.00001 -0.00006 0.00042 0.00035 -0.00031 D114 3.14024 0.00003 -0.00020 0.00054 0.00033 3.14057 D115 3.14054 0.00001 -0.00017 0.00014 -0.00003 3.14050 D116 -0.00175 0.00003 -0.00031 0.00026 -0.00005 -0.00181 D117 0.00060 -0.00001 0.00003 -0.00010 -0.00007 0.00053 D118 -3.14029 -0.00002 0.00017 -0.00022 -0.00005 -3.14034 D119 -3.14090 -0.00001 0.00007 0.00002 0.00009 -3.14080 D120 0.00139 -0.00002 0.00021 -0.00010 0.00011 0.00150 Item Value Threshold Converged? Maximum Force 0.005977 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.178494 0.001800 NO RMS Displacement 0.032920 0.001200 NO Predicted change in Energy=-4.129159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 03:12:23 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.584150 -0.274720 0.000669 2 29 0 -0.844485 0.154053 6.341538 3 29 0 2.296994 0.106723 4.032277 4 29 0 -1.960233 -0.149683 4.061207 5 29 0 0.232298 -1.216470 4.329754 6 29 0 1.598594 -1.339798 2.056579 7 29 0 -0.785246 -0.918321 2.012795 8 29 0 -1.313584 1.467699 2.190448 9 29 0 1.097858 1.028558 2.054921 10 29 0 0.077679 1.292261 4.367055 11 7 0 0.270087 -0.142182 -2.017659 12 6 0 1.327353 -0.110540 -2.884399 13 6 0 -0.999078 -0.062129 -2.531741 14 6 0 1.154735 0.001505 -4.270300 15 1 0 2.309297 -0.176984 -2.429583 16 6 0 -1.241596 0.050946 -3.905223 17 1 0 -1.802363 -0.091908 -1.804788 18 6 0 -0.148867 0.084236 -4.796037 19 1 0 2.024841 0.022263 -4.918174 20 1 0 -2.262681 0.111164 -4.267098 21 1 0 -0.310441 0.172526 -5.864837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.513943 0.000000 3 Cu 4.396953 3.899207 0.000000 4 Cu 4.793484 2.556767 4.265040 0.000000 5 Cu 4.444285 2.661779 2.470284 2.453027 0.000000 6 Cu 2.527895 5.153746 2.546286 4.254428 2.655052 7 Cu 2.517561 4.459990 3.824817 2.483424 2.548056 8 Cu 3.381206 4.379185 4.275613 2.556133 3.764458 9 Cu 2.486439 4.786704 2.489507 3.842571 3.311225 10 Cu 4.666612 2.458554 2.538294 2.515120 2.513768 11 N 2.046913 8.438376 6.385298 6.475106 6.437793 12 C 2.983777 9.481814 6.987690 7.684477 7.380124 13 C 2.994146 8.877257 7.347036 6.663215 7.066039 14 C 4.317759 10.799595 8.381445 8.896060 8.734717 15 H 2.981914 9.326762 6.468097 7.769169 7.147244 16 C 4.323818 10.254971 8.690721 8.001293 8.461297 17 H 2.998090 8.206134 7.135511 5.868403 6.560266 18 C 4.865650 11.159494 9.160888 9.043590 9.225897 19 H 5.134083 11.620306 8.954986 9.825460 9.501150 20 H 5.144628 10.703096 9.469440 8.337876 9.049498 21 H 5.950167 12.218065 10.235034 10.067372 10.303085 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421209 0.000000 8 Cu 4.047313 2.450264 0.000000 9 Cu 2.420713 2.708909 2.454845 0.000000 10 Cu 3.818274 3.342731 2.589210 2.540918 0.000000 11 N 4.449566 4.238004 4.775761 4.317609 6.546695 12 C 5.098815 5.394264 5.934598 5.074160 7.490869 13 C 5.425221 4.629426 4.973766 5.159865 7.112465 14 C 6.482708 6.639795 7.069907 6.408315 8.799431 15 H 4.688591 5.464476 6.097125 4.799135 7.302950 16 C 6.748624 6.014205 6.258560 6.477043 8.468289 17 H 5.294704 4.036263 4.316618 4.956216 6.598645 18 C 7.213864 6.911605 7.216752 7.027211 9.245155 19 H 7.119275 7.537878 7.985417 7.106053 9.571824 20 H 7.550075 6.532971 6.666399 7.218224 9.023351 21 H 8.287362 7.966961 8.220181 8.089417 10.300293 11 12 13 14 15 11 N 0.000000 12 C 1.367498 0.000000 13 C 1.371666 2.353507 0.000000 14 C 2.424384 1.401097 2.768673 0.000000 15 H 2.080690 1.084198 3.311944 2.180163 0.000000 16 C 2.425980 2.769054 1.399305 2.424485 3.852052 17 H 2.083960 3.310745 1.083796 3.851221 4.159730 18 C 2.818895 2.423122 2.423080 1.408056 3.422120 19 H 3.393994 2.154151 3.853086 1.085014 2.512708 20 H 3.396922 3.853486 2.153646 3.419177 4.935836 21 H 3.903438 3.412551 3.411571 2.172219 4.334299 16 17 18 19 20 16 C 0.000000 17 H 2.178691 0.000000 18 C 1.410218 3.422374 0.000000 19 H 3.420015 4.934947 2.178018 0.000000 20 H 1.084986 2.513186 2.179154 4.337586 0.000000 21 H 2.172998 4.333562 1.084544 2.524339 2.523446 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3043249 0.0920221 0.0832492 Leave Link 202 at Wed Jul 30 03:12:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3670.3117788440 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 03:12:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6744 LenP2D= 26186. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 03:13:02 2008, MaxMem= 1009254400 cpu: 22.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 03:13:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2353.28358015570 Leave Link 401 at Wed Jul 30 03:13:38 2008, MaxMem= 1009254400 cpu: 50.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07677469780 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07677469780 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.09D-03 MaxDP=3.30D-02 OVMax= 2.52D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.42D-04 CP: 1.00D+00 E= -2210.07807624041 Delta-E= -0.001301542610 Rises=F Damp=T DIIS: error= 7.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07807624041 IErMin= 2 ErrMin= 7.35D-04 ErrMax= 7.35D-04 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.35D-03 Coeff-Com: -0.774D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.768D+00 0.177D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.38D-04 MaxDP=1.36D-02 DE=-1.30D-03 OVMax= 8.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-04 CP: 1.00D+00 2.04D+00 E= -2210.07883600146 Delta-E= -0.000759761055 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07883600146 IErMin= 2 ErrMin= 7.35D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 4.04D-04 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: -0.735D+00 0.143D+01 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.339D+00 0.835D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.62D-04 MaxDP=1.58D-02 DE=-7.60D-04 OVMax= 2.25D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 2.18D+00 -1.03D+00 E= -2210.07530962212 Delta-E= 0.003526379342 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07883600146 IErMin= 2 ErrMin= 7.35D-04 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 4.04D-04 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.363D+00 0.697D+00 0.511D+00 0.155D+00 Coeff-En: 0.000D+00 0.000D+00 0.772D+00 0.228D+00 Coeff: -0.603D-01 0.116D+00 0.729D+00 0.216D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=8.82D-03 DE= 3.53D-03 OVMax= 1.21D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-05 CP: 1.00D+00 2.12D+00 2.40D-02 3.38D-01 E= -2210.07934780123 Delta-E= -0.004038179108 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.07934780123 IErMin= 5 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: -0.110D+00 0.206D+00 0.487D+00 0.115D+00 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.313D+00 0.000D+00 0.687D+00 Coeff: -0.110D+00 0.204D+00 0.486D+00 0.114D+00 0.305D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.61D-03 DE=-4.04D-03 OVMax= 2.80D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 2.10D+00 3.84D-01 2.41D-01 5.64D-01 E= -2210.07959043950 Delta-E= -0.000242638278 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.07959043950 IErMin= 6 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 3.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-01-0.103D+00 0.166D+00 0.282D-01 0.212D+00 0.645D+00 Coeff: 0.512D-01-0.103D+00 0.166D+00 0.282D-01 0.212D+00 0.645D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.85D-04 DE=-2.43D-04 OVMax= 9.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.23D-06 CP: 1.00D+00 2.11D+00 3.93D-01 2.60D-01 6.12D-01 CP: 7.21D-01 E= -2210.07959125212 Delta-E= -0.000000812617 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.07959125212 IErMin= 7 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-01-0.107D+00 0.789D-01 0.110D-01 0.131D+00 0.476D+00 Coeff-Com: 0.356D+00 Coeff: 0.544D-01-0.107D+00 0.789D-01 0.110D-01 0.131D+00 0.476D+00 Coeff: 0.356D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=1.03D-04 DE=-8.13D-07 OVMax= 2.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 2.11D+00 3.93D-01 2.63D-01 6.43D-01 CP: 8.35D-01 7.34D-01 E= -2210.07959146943 Delta-E= -0.000000217305 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.07959146943 IErMin= 8 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-01-0.455D-01 0.113D-01-0.401D-03 0.372D-01 0.171D+00 Coeff-Com: 0.228D+00 0.575D+00 Coeff: 0.233D-01-0.455D-01 0.113D-01-0.401D-03 0.372D-01 0.171D+00 Coeff: 0.228D+00 0.575D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=4.29D-05 DE=-2.17D-07 OVMax= 2.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 2.11D+00 3.94D-01 2.66D-01 6.49D-01 CP: 8.49D-01 7.83D-01 9.22D-01 E= -2210.07959149673 Delta-E= -0.000000027308 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.07959149673 IErMin= 9 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-02-0.115D-01-0.668D-02-0.213D-02 0.882D-03 0.246D-01 Coeff-Com: 0.849D-01 0.393D+00 0.511D+00 Coeff: 0.601D-02-0.115D-01-0.668D-02-0.213D-02 0.882D-03 0.246D-01 Coeff: 0.849D-01 0.393D+00 0.511D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=1.72D-05 DE=-2.73D-08 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 2.11D+00 3.94D-01 2.66D-01 6.55D-01 CP: 8.63D-01 8.12D-01 1.04D+00 9.98D-01 E= -2210.07959150361 Delta-E= -0.000000006878 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.07959150361 IErMin=10 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.522D-02-0.783D-02-0.113D-02-0.108D-01-0.360D-01 Coeff-Com: -0.101D-01 0.978D-01 0.419D+00 0.546D+00 Coeff: -0.259D-02 0.522D-02-0.783D-02-0.113D-02-0.108D-01-0.360D-01 Coeff: -0.101D-01 0.978D-01 0.419D+00 0.546D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=9.11D-06 DE=-6.88D-09 OVMax= 8.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.08D-07 CP: 1.00D+00 2.11D+00 3.94D-01 2.66D-01 6.58D-01 CP: 8.72D-01 8.42D-01 1.08D+00 1.08D+00 7.51D-01 E= -2210.07959150628 Delta-E= -0.000000002668 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.07959150628 IErMin=11 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.462D-02-0.378D-02-0.298D-03-0.679D-02-0.245D-01 Coeff-Com: -0.165D-01 0.319D-02 0.201D+00 0.348D+00 0.497D+00 Coeff: -0.233D-02 0.462D-02-0.378D-02-0.298D-03-0.679D-02-0.245D-01 Coeff: -0.165D-01 0.319D-02 0.201D+00 0.348D+00 0.497D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.41D-06 DE=-2.67D-09 OVMax= 2.38D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 2.11D+00 3.94D-01 2.67D-01 6.57D-01 CP: 8.73D-01 8.55D-01 1.10D+00 1.11D+00 7.95D-01 CP: 8.36D-01 E= -2210.07959150646 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.07959150646 IErMin=12 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.221D-02-0.857D-03 0.116D-03-0.260D-02-0.104D-01 Coeff-Com: -0.110D-01-0.250D-01 0.455D-01 0.123D+00 0.338D+00 0.542D+00 Coeff: -0.113D-02 0.221D-02-0.857D-03 0.116D-03-0.260D-02-0.104D-01 Coeff: -0.110D-01-0.250D-01 0.455D-01 0.123D+00 0.338D+00 0.542D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=1.48D-06 DE=-1.80D-10 OVMax= 1.30D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 2.11D+00 3.94D-01 2.67D-01 6.57D-01 CP: 8.74D-01 8.56D-01 1.11D+00 1.14D+00 8.14D-01 CP: 9.16D-01 8.76D-01 E= -2210.07959150658 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.07959150658 IErMin=13 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.761D-03 0.394D-04 0.131D-03-0.668D-03-0.304D-02 Coeff-Com: -0.484D-02-0.185D-01-0.142D-02 0.286D-01 0.161D+00 0.393D+00 Coeff-Com: 0.445D+00 Coeff: -0.390D-03 0.761D-03 0.394D-04 0.131D-03-0.668D-03-0.304D-02 Coeff: -0.484D-02-0.185D-01-0.142D-02 0.286D-01 0.161D+00 0.393D+00 Coeff: 0.445D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=7.46D-07 DE=-1.25D-10 OVMax= 4.50D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 2.11D+00 3.94D-01 2.67D-01 6.57D-01 CP: 8.74D-01 8.56D-01 1.12D+00 1.15D+00 8.26D-01 CP: 9.12D-01 9.54D-01 8.24D-01 E= -2210.07959150666 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.07959150666 IErMin=14 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.101D-03 0.260D-03 0.569D-04 0.251D-03 0.771D-03 Coeff-Com: -0.253D-03-0.516D-02-0.123D-01-0.131D-01 0.179D-01 0.985D-01 Coeff-Com: 0.341D+00 0.572D+00 Coeff: 0.491D-04-0.101D-03 0.260D-03 0.569D-04 0.251D-03 0.771D-03 Coeff: -0.253D-03-0.516D-02-0.123D-01-0.131D-01 0.179D-01 0.985D-01 Coeff: 0.341D+00 0.572D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.86D-07 DE=-7.82D-11 OVMax= 2.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 2.11D+00 3.94D-01 2.67D-01 6.57D-01 CP: 8.74D-01 8.57D-01 1.12D+00 1.15D+00 8.30D-01 CP: 9.38D-01 9.80D-01 9.44D-01 8.40D-01 E= -2210.07959150667 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.07959150667 IErMin=15 ErrMin= 4.99D-08 ErrMax= 4.99D-08 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.202D-03 0.168D-03 0.137D-04 0.290D-03 0.106D-02 Coeff-Com: 0.539D-03-0.896D-05-0.742D-02-0.130D-01-0.173D-01-0.177D-01 Coeff-Com: 0.152D+00 0.378D+00 0.523D+00 Coeff: 0.102D-03-0.202D-03 0.168D-03 0.137D-04 0.290D-03 0.106D-02 Coeff: 0.539D-03-0.896D-05-0.742D-02-0.130D-01-0.173D-01-0.177D-01 Coeff: 0.152D+00 0.378D+00 0.523D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=2.34D-07 DE=-3.64D-12 OVMax= 1.08D-06 SCF Done: E(RB+HF-LYP) = -2210.07959151 A.U. after 15 cycles Convg = 0.7654D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521009137921D+03 PE=-1.272411415701D+04 EE= 5.322713648736D+03 Leave Link 502 at Wed Jul 30 03:24:01 2008, MaxMem= 1009254400 cpu: 2424.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6744 LenP2D= 26186. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 03:24:22 2008, MaxMem= 1009254400 cpu: 40.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 03:24:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 03:27:08 2008, MaxMem= 1009254400 cpu: 575.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.72868766D-02 2.15820166D-02-3.86241291D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003374294 -0.000061336 -0.004300652 2 29 -0.002645360 -0.000596960 -0.001118510 3 29 0.001373380 0.000734131 0.001390720 4 29 0.000752806 0.000183517 0.002322395 5 29 0.001515614 -0.003167145 -0.000205484 6 29 -0.001171342 -0.002244971 0.000320634 7 29 -0.000632612 -0.000447849 0.001529405 8 29 -0.000297077 0.001651007 0.001586884 9 29 -0.002116400 0.001440536 -0.000243331 10 29 0.000692729 0.002711805 -0.001239058 11 7 -0.003679685 0.000434801 -0.006851175 12 6 -0.006032733 -0.000309229 0.006356556 13 6 0.009527073 -0.000739545 0.005350942 14 6 0.000389997 0.000141698 -0.002494549 15 1 0.001503047 0.000006753 -0.000602344 16 6 -0.000307884 0.000256699 -0.003525070 17 1 -0.001656649 0.000074744 -0.000151399 18 6 -0.000311669 -0.000218802 0.003716330 19 1 0.000240678 0.000062127 -0.000394286 20 1 -0.000385161 0.000041314 -0.000242022 21 1 -0.000133048 0.000046705 -0.001205989 ------------------------------------------------------------------- Cartesian Forces: Max 0.009527073 RMS 0.002487186 Leave Link 716 at Wed Jul 30 03:27:20 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006721594 RMS 0.000756324 Search for a local minimum. Step number 45 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 Trust test= 1.26D+00 RLast= 5.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00367 0.00468 0.01265 0.01920 Eigenvalues --- 0.02057 0.02064 0.02097 0.02114 0.02142 Eigenvalues --- 0.02174 0.02205 0.02349 0.02622 0.03060 Eigenvalues --- 0.03827 0.03875 0.04691 0.05549 0.06143 Eigenvalues --- 0.06408 0.07101 0.07489 0.07650 0.07895 Eigenvalues --- 0.08246 0.08413 0.08746 0.09277 0.09292 Eigenvalues --- 0.09569 0.10412 0.10570 0.11357 0.11840 Eigenvalues --- 0.12021 0.12551 0.15999 0.16001 0.16027 Eigenvalues --- 0.16135 0.16911 0.20191 0.22028 0.23090 Eigenvalues --- 0.24784 0.33178 0.33637 0.33968 0.34025 Eigenvalues --- 0.36549 0.41042 0.44367 0.45625 0.46038 Eigenvalues --- 0.54837 0.793121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07735157D-04. Quartic linear search produced a step of 0.61436. Iteration 1 RMS(Cart)= 0.02402172 RMS(Int)= 0.00074141 Iteration 2 RMS(Cart)= 0.00025698 RMS(Int)= 0.00062307 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00062307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77703 0.00099 0.01684 0.02912 0.04384 4.82087 R2 4.75750 0.00171 -0.00734 0.06852 0.06326 4.82076 R3 6.38955 0.00168 0.13916 0.05687 0.19357 6.58313 R4 4.69869 0.00081 0.01290 0.02538 0.04003 4.73872 R5 3.86810 0.00016 -0.00139 0.00356 0.00217 3.87027 R6 7.36843 0.00019 -0.00528 0.05631 0.05089 7.41932 R7 4.83159 -0.00149 0.03178 -0.02468 0.00739 4.83898 R8 5.03003 0.00049 0.01745 0.03261 0.05042 5.08045 R9 4.64599 0.00084 -0.01334 0.03627 0.02287 4.66886 R10 4.66816 0.00072 0.00206 0.02180 0.02373 4.69189 R11 4.81178 0.00072 0.00026 0.01828 0.01798 4.82976 R12 4.70449 0.00068 -0.00269 0.02365 0.02151 4.72599 R13 4.79668 0.00054 0.01574 0.02082 0.03662 4.83330 R14 4.63555 0.00046 -0.00800 0.01862 0.00862 4.64417 R15 4.69299 0.00011 0.00459 0.00478 0.01042 4.70341 R16 4.83039 0.00043 0.02077 0.01499 0.03617 4.86656 R17 4.75289 0.00030 0.00807 0.01376 0.02110 4.77399 R18 5.01732 -0.00017 0.01299 -0.00633 0.00598 5.02330 R19 4.81513 -0.00013 -0.00484 0.00093 -0.00301 4.81211 R20 4.57542 -0.00019 0.00082 -0.00245 -0.00042 4.57500 R21 4.57448 0.00124 -0.00406 0.00861 0.00460 4.57909 R22 4.63033 0.00088 0.00136 0.01208 0.01415 4.64448 R23 4.63899 -0.00051 -0.00060 -0.02044 -0.01957 4.61942 R24 4.89290 -0.00068 -0.00745 -0.01653 -0.02495 4.86795 R25 4.80164 -0.00004 -0.01037 -0.00577 -0.01606 4.78558 R26 2.58420 -0.00490 0.00020 -0.00776 -0.00756 2.57664 R27 2.59207 -0.00672 0.00154 -0.00991 -0.00836 2.58371 R28 2.64769 0.00176 0.00006 0.00333 0.00339 2.65108 R29 2.04884 0.00111 -0.00005 0.00212 0.00206 2.05090 R30 2.64430 0.00251 -0.00067 0.00440 0.00373 2.64803 R31 2.04808 0.00112 0.00001 0.00223 0.00224 2.05031 R32 2.66084 -0.00101 -0.00025 -0.00074 -0.00099 2.65985 R33 2.05038 0.00043 -0.00001 0.00052 0.00051 2.05089 R34 2.66493 -0.00187 0.00036 -0.00226 -0.00190 2.66302 R35 2.05033 0.00045 0.00001 0.00058 0.00059 2.05092 R36 2.04949 0.00121 -0.00008 0.00243 0.00235 2.05184 A1 1.48634 -0.00028 -0.00445 -0.01456 -0.01868 1.46766 A2 2.66987 0.00007 0.00022 0.00146 -0.00027 2.66960 A3 1.14402 -0.00031 -0.03865 -0.01450 -0.05272 1.09130 A4 2.37629 0.00022 0.03531 -0.00934 0.02512 2.40141 A5 2.11660 0.00018 0.01150 0.00811 0.01976 2.13636 A6 2.51906 0.00000 -0.00561 0.02022 0.01557 2.53463 A7 1.39178 0.00004 -0.00067 -0.00160 -0.00276 1.38902 A8 1.02353 0.00052 0.00018 -0.00022 -0.00005 1.02348 A9 1.81877 -0.00020 0.00986 -0.01028 -0.00050 1.81827 A10 1.64871 -0.00013 -0.00693 -0.01009 -0.01710 1.63161 A11 1.46198 0.00012 -0.01437 -0.00581 -0.02036 1.44162 A12 1.05125 0.00053 -0.00114 0.00272 0.00165 1.05290 A13 1.69900 0.00009 0.00885 -0.00647 0.00222 1.70123 A14 2.17238 0.00014 -0.00681 0.00697 -0.00043 2.17195 A15 2.05689 0.00011 -0.01659 0.00137 -0.01549 2.04140 A16 1.70034 0.00021 0.00677 -0.00267 0.00411 1.70445 A17 1.06076 0.00060 0.00105 0.00400 0.00544 1.06620 A18 1.46498 0.00009 -0.01628 -0.00259 -0.01861 1.44637 A19 2.64495 -0.00030 0.00082 0.00008 0.00038 2.64533 A20 2.05495 -0.00048 0.00252 -0.01226 -0.01020 2.04475 A21 2.09547 -0.00058 0.00504 -0.00314 0.00183 2.09729 A22 1.73311 -0.00016 -0.01650 0.00099 -0.01571 1.71740 A23 1.96755 -0.00007 0.00987 -0.00112 0.00841 1.97596 A24 2.09643 -0.00018 -0.00038 0.00202 0.00133 2.09776 A25 2.06035 0.00037 0.00100 0.01512 0.01604 2.07639 A26 1.75706 -0.00016 -0.01796 0.00258 -0.01551 1.74155 A27 1.41891 0.00020 -0.01577 0.00254 -0.01331 1.40559 A28 1.18749 -0.00012 -0.03924 -0.00261 -0.04183 1.14566 A29 2.56343 -0.00003 0.04674 0.00261 0.04878 2.61221 A30 2.14057 0.00011 0.01663 -0.00152 0.01305 2.15362 A31 2.09994 0.00005 0.01130 0.00210 0.01123 2.11116 A32 1.70532 0.00025 0.01080 0.00232 0.01248 1.71781 A33 1.96113 0.00007 0.03760 -0.00206 0.03517 1.99630 A34 1.86492 -0.00002 -0.02225 0.00425 -0.01778 1.84713 A35 1.78025 0.00015 -0.01402 0.00373 -0.01028 1.76998 A36 1.74743 -0.00001 -0.02005 0.00200 -0.01916 1.72827 A37 1.17015 -0.00002 -0.03912 -0.00046 -0.03975 1.13040 A38 1.44961 0.00014 -0.01239 0.00195 -0.01029 1.43932 A39 2.16717 -0.00011 0.00221 0.00117 0.00107 2.16824 A40 2.37928 0.00043 0.03344 0.01749 0.05108 2.43036 A41 2.08926 -0.00009 0.01333 0.00357 0.01577 2.10504 A42 1.95862 0.00006 0.03957 0.00493 0.04480 2.00342 A43 1.75582 0.00011 0.01696 0.00228 0.01923 1.77505 A44 2.10012 -0.00032 0.00937 -0.00912 0.00017 2.10029 A45 2.55593 -0.00052 -0.00724 -0.00421 -0.01188 2.54405 A46 2.00935 -0.00041 -0.00530 -0.00057 -0.00637 2.00298 A47 1.97206 0.00002 0.00816 0.00292 0.01086 1.98292 A48 1.72659 -0.00009 -0.01382 -0.00120 -0.01569 1.71090 A49 2.10347 -0.00107 0.00761 0.00186 0.00947 2.11294 A50 2.11215 0.00003 -0.00715 -0.00459 -0.01174 2.10042 A51 2.06743 0.00103 -0.00049 0.00277 0.00227 2.06970 A52 2.13357 0.00060 0.00012 0.00076 0.00088 2.13446 A53 2.01853 0.00091 -0.00025 0.00728 0.00704 2.02556 A54 2.13108 -0.00151 0.00012 -0.00804 -0.00792 2.12316 A55 2.13288 0.00063 0.00006 0.00078 0.00083 2.13371 A56 2.01839 0.00094 -0.00085 0.00711 0.00626 2.02465 A57 2.13192 -0.00157 0.00079 -0.00789 -0.00709 2.12482 A58 2.08070 -0.00123 0.00022 -0.00330 -0.00308 2.07762 A59 2.08675 0.00080 -0.00023 0.00201 0.00178 2.08853 A60 2.11574 0.00044 0.00001 0.00129 0.00130 2.11704 A61 2.08018 -0.00099 0.00017 -0.00296 -0.00279 2.07739 A62 2.08859 0.00060 0.00002 0.00132 0.00133 2.08992 A63 2.11441 0.00039 -0.00018 0.00164 0.00146 2.11587 A64 2.07161 -0.00004 -0.00007 0.00196 0.00189 2.07350 A65 2.10676 -0.00003 0.00027 -0.00115 -0.00088 2.10588 A66 2.10482 0.00007 -0.00020 -0.00081 -0.00101 2.10381 D1 -0.80246 -0.00017 0.00375 -0.01374 -0.01020 -0.81265 D2 0.34500 0.00005 0.00273 -0.00239 0.00013 0.34513 D3 2.53709 0.00006 -0.05343 0.03368 -0.01915 2.51793 D4 -2.59864 0.00028 -0.05445 0.04504 -0.00883 -2.60747 D5 0.63911 -0.00018 -0.00015 -0.00368 -0.00230 0.63681 D6 -0.77215 -0.00054 -0.03580 -0.00972 -0.04598 -0.81813 D7 -1.88422 0.00004 0.02764 -0.01283 0.01715 -1.86708 D8 2.98771 -0.00032 -0.00801 -0.01887 -0.02653 2.96117 D9 -0.68943 0.00023 -0.00188 0.00340 0.00179 -0.68763 D10 0.36536 0.00037 -0.00651 0.00822 0.00218 0.36754 D11 2.34741 0.00012 0.02687 -0.02168 0.00520 2.35261 D12 -2.88099 0.00026 0.02224 -0.01686 0.00559 -2.87540 D13 1.25350 0.00009 0.04243 0.01598 0.05839 1.31189 D14 -0.16845 -0.00012 0.01505 0.00101 0.01625 -0.15221 D15 -2.64769 0.00002 0.04394 -0.00780 0.03702 -2.61067 D16 2.21354 -0.00018 0.01657 -0.02277 -0.00512 2.20842 D17 -0.91918 -0.00032 0.05622 -0.04552 0.01073 -0.90846 D18 2.24030 -0.00035 0.05857 -0.04848 0.01012 2.25043 D19 -2.82320 0.00002 -0.02309 0.00791 -0.01572 -2.83892 D20 0.33629 -0.00001 -0.02074 0.00495 -0.01633 0.31996 D21 2.45374 -0.00003 -0.00892 0.01105 0.00259 2.45632 D22 -0.66996 -0.00007 -0.00658 0.00809 0.00198 -0.66798 D23 1.44949 0.00036 0.01061 0.02645 0.03710 1.48659 D24 -1.67421 0.00033 0.01296 0.02349 0.03650 -1.63771 D25 -0.50358 -0.00018 0.00106 0.00154 0.00291 -0.50067 D26 0.50040 -0.00005 -0.00185 -0.00312 -0.00496 0.49544 D27 0.30969 0.00020 -0.03454 0.00169 -0.03245 0.27724 D28 -0.89180 -0.00008 -0.01998 -0.00181 -0.02135 -0.91314 D29 0.16103 -0.00069 0.03154 -0.02821 0.00329 0.16432 D30 -1.02483 0.00014 0.02894 -0.00654 0.02259 -1.00224 D31 1.40678 -0.00015 0.01136 0.00676 0.01806 1.42484 D32 0.09323 0.00048 -0.00413 0.02457 0.02027 0.11349 D33 -0.75918 -0.00021 -0.00160 -0.00297 -0.00432 -0.76350 D34 0.28888 -0.00023 -0.00836 -0.00320 -0.01145 0.27742 D35 0.28271 -0.00036 0.00191 -0.00698 -0.00487 0.27784 D36 1.33077 -0.00038 -0.00486 -0.00721 -0.01200 1.31876 D37 1.60667 0.00037 0.00694 0.01443 0.02135 1.62802 D38 0.51284 0.00008 0.02159 -0.00238 0.01876 0.53159 D39 0.94208 0.00014 0.00722 0.01545 0.02261 0.96469 D40 -0.15176 -0.00015 0.02188 -0.00137 0.02002 -0.13174 D41 -1.92421 -0.00022 -0.03973 -0.01663 -0.05659 -1.98080 D42 -0.04995 0.00024 0.02695 0.01026 0.03827 -0.01168 D43 -1.20661 -0.00005 -0.03657 -0.01725 -0.05385 -1.26046 D44 0.66764 0.00041 0.03011 0.00964 0.04101 0.70866 D45 -0.26311 0.00029 0.00060 0.00575 0.00625 -0.25686 D46 -1.42301 0.00021 -0.00648 0.00032 -0.00613 -1.42914 D47 0.68289 0.00022 -0.00326 0.00369 0.00034 0.68322 D48 -0.47701 0.00014 -0.01034 -0.00174 -0.01205 -0.48906 D49 0.61049 0.00022 -0.01392 0.00158 -0.01250 0.59799 D50 -0.55499 0.00023 -0.01717 -0.00067 -0.01785 -0.57284 D51 -0.28381 0.00036 -0.00202 0.00679 0.00457 -0.27924 D52 -1.44929 0.00037 -0.00526 0.00453 -0.00078 -1.45007 D53 -1.50665 -0.00023 0.02222 -0.00249 0.01884 -1.48781 D54 -0.05023 -0.00010 0.06360 -0.00144 0.06284 0.01261 D55 -0.73904 0.00025 -0.00129 0.00359 0.00170 -0.73734 D56 0.71737 0.00038 0.04010 0.00464 0.04570 0.76308 D57 1.88120 0.00018 0.01050 0.00915 0.01903 1.90024 D58 1.04045 0.00026 0.03372 0.01161 0.04438 1.08484 D59 0.75322 -0.00022 0.00363 0.00019 0.00363 0.75685 D60 -0.08753 -0.00015 0.02685 0.00265 0.02898 -0.05855 D61 0.26355 -0.00028 -0.00035 -0.00577 -0.00597 0.25759 D62 1.30241 -0.00017 -0.00754 -0.00194 -0.00944 1.29297 D63 -0.80782 -0.00022 -0.00924 -0.00481 -0.01377 -0.82159 D64 0.23103 -0.00011 -0.01642 -0.00098 -0.01724 0.21379 D65 -1.13368 0.00078 -0.02851 0.02928 0.00117 -1.13251 D66 -0.27030 0.00061 -0.04005 0.02334 -0.01655 -0.28685 D67 0.05710 -0.00026 0.00230 0.00132 0.00391 0.06102 D68 0.92049 -0.00044 -0.00924 -0.00462 -0.01381 0.90667 D69 2.20467 0.00004 0.02009 0.01077 0.03154 2.23621 D70 0.63550 -0.00010 -0.03665 0.00899 -0.02789 0.60761 D71 0.36912 0.00056 0.03674 0.00851 0.04585 0.41497 D72 -1.20005 0.00041 -0.02000 0.00674 -0.01358 -1.21363 D73 -0.40543 -0.00011 -0.04472 -0.00254 -0.04766 -0.45309 D74 0.81882 -0.00009 -0.01985 -0.00117 -0.02105 0.79777 D75 -1.30366 -0.00007 -0.03425 -0.00231 -0.03727 -1.34093 D76 -0.07941 -0.00004 -0.00938 -0.00094 -0.01066 -0.09007 D77 -0.98769 0.00014 0.00894 0.00134 0.01021 -0.97748 D78 0.13574 0.00007 0.01459 0.00134 0.01639 0.15213 D79 0.07918 0.00007 0.00941 0.00172 0.01168 0.09085 D80 1.20260 0.00000 0.01506 0.00172 0.01786 1.22046 D81 1.22335 0.00017 0.01600 0.00081 0.01696 1.24031 D82 0.16277 0.00008 0.01633 -0.00169 0.01480 0.17757 D83 0.07886 0.00007 0.00931 0.00136 0.01105 0.08991 D84 -0.98172 -0.00002 0.00964 -0.00113 0.00889 -0.97282 D85 -0.41977 -0.00013 -0.04191 -0.00912 -0.05174 -0.47151 D86 0.80190 -0.00020 -0.02042 -0.00568 -0.02569 0.77621 D87 -1.30047 0.00002 -0.03090 -0.00484 -0.03738 -1.33785 D88 -0.07880 -0.00005 -0.00941 -0.00140 -0.01133 -0.09013 D89 -2.04706 0.00034 -0.00262 -0.00483 -0.00802 -2.05508 D90 0.07307 -0.00035 0.00912 -0.00407 0.00464 0.07771 D91 -1.27390 0.00045 -0.02683 0.00126 -0.02565 -1.29955 D92 0.84623 -0.00024 -0.01509 0.00202 -0.01299 0.83324 D93 0.82384 -0.00047 -0.00260 -0.02267 -0.02547 0.79838 D94 -0.06928 0.00023 -0.00237 0.00097 -0.00165 -0.07093 D95 -0.22835 -0.00042 -0.01217 -0.02276 -0.03522 -0.26357 D96 -1.12148 0.00029 -0.01194 0.00088 -0.01140 -1.13288 D97 -3.12311 -0.00003 0.00232 -0.00308 -0.00075 -3.12386 D98 0.01762 -0.00003 0.00224 -0.00320 -0.00096 0.01667 D99 0.00104 -0.00001 -0.00002 -0.00027 -0.00029 0.00075 D100 -3.14142 -0.00001 -0.00011 -0.00039 -0.00050 3.14127 D101 3.12326 0.00003 -0.00203 0.00373 0.00171 3.12497 D102 -0.01809 0.00001 -0.00209 0.00322 0.00114 -0.01695 D103 -0.00080 0.00001 0.00020 0.00084 0.00104 0.00024 D104 3.14104 0.00000 0.00015 0.00033 0.00047 3.14151 D105 -0.00049 -0.00001 -0.00019 -0.00048 -0.00066 -0.00116 D106 -3.14132 -0.00001 0.00004 -0.00062 -0.00057 3.14130 D107 -3.14117 -0.00001 -0.00010 -0.00035 -0.00045 3.14157 D108 0.00119 -0.00001 0.00013 -0.00049 -0.00036 0.00083 D109 0.00002 -0.00001 -0.00017 -0.00064 -0.00081 -0.00079 D110 3.14136 -0.00001 -0.00027 -0.00059 -0.00086 3.14050 D111 3.14135 0.00000 -0.00011 -0.00009 -0.00020 3.14115 D112 -0.00049 0.00000 -0.00021 -0.00005 -0.00026 -0.00075 D113 -0.00031 0.00001 0.00022 0.00067 0.00088 0.00057 D114 3.14057 0.00003 0.00021 0.00115 0.00135 -3.14127 D115 3.14050 0.00001 -0.00002 0.00081 0.00079 3.14129 D116 -0.00181 0.00003 -0.00003 0.00129 0.00126 -0.00055 D117 0.00053 0.00000 -0.00005 -0.00013 -0.00018 0.00035 D118 -3.14034 -0.00002 -0.00003 -0.00061 -0.00065 -3.14099 D119 -3.14080 0.00000 0.00006 -0.00018 -0.00013 -3.14093 D120 0.00150 -0.00002 0.00007 -0.00066 -0.00060 0.00091 Item Value Threshold Converged? Maximum Force 0.006722 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.144102 0.001800 NO RMS Displacement 0.023998 0.001200 NO Predicted change in Energy=-6.474446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 03:27:32 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.579135 -0.272923 -0.023409 2 29 0 -0.828290 0.144988 6.395405 3 29 0 2.307908 0.114087 4.033657 4 29 0 -1.963635 -0.173505 4.122383 5 29 0 0.243934 -1.229511 4.348727 6 29 0 1.590923 -1.342677 2.059858 7 29 0 -0.784744 -0.876629 2.046172 8 29 0 -1.352781 1.504390 2.266703 9 29 0 1.035000 1.015763 2.078888 10 29 0 0.070862 1.297504 4.403582 11 7 0 0.281370 -0.142315 -2.045492 12 6 0 1.334247 -0.117449 -2.911495 13 6 0 -0.985325 -0.057711 -2.553108 14 6 0 1.160853 -0.007548 -4.299283 15 1 0 2.320820 -0.186834 -2.464602 16 6 0 -1.234254 0.052843 -3.927658 17 1 0 -1.791289 -0.081487 -1.827135 18 6 0 -0.143928 0.078939 -4.820060 19 1 0 2.029627 0.008458 -4.949526 20 1 0 -2.256607 0.116333 -4.286315 21 1 0 -0.308515 0.164482 -5.889888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.584578 0.000000 3 Cu 4.426987 3.926136 0.000000 4 Cu 4.864479 2.560679 4.282133 0.000000 5 Cu 4.488094 2.688458 2.482843 2.457588 0.000000 6 Cu 2.551095 5.182925 2.555800 4.272687 2.658215 7 Cu 2.551037 4.467821 3.807376 2.488939 2.546461 8 Cu 3.483641 4.378270 4.296011 2.575271 3.789266 9 Cu 2.507624 4.781466 2.500887 3.818645 3.289256 10 Cu 4.724704 2.470653 2.557674 2.526286 2.533529 11 N 2.048059 8.518371 6.413162 6.563818 6.486095 12 C 2.989215 9.558443 7.016891 7.768823 7.425381 13 C 2.982151 8.952186 7.366164 6.747791 7.107708 14 C 4.323416 10.879169 8.412397 8.984121 8.781914 15 H 3.000050 9.408864 6.505236 7.857805 7.198755 16 C 4.317136 10.331454 8.713966 8.086185 8.504588 17 H 2.984793 8.281838 7.154757 5.952726 6.603133 18 C 4.863588 11.236520 9.187004 9.129203 9.269796 19 H 5.142930 11.700162 8.988113 9.913566 9.548757 20 H 5.134717 10.776830 9.489823 8.418791 9.089992 21 H 5.949355 12.296299 10.262795 10.153779 10.347833 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.420988 0.000000 8 Cu 4.100484 2.457753 0.000000 9 Cu 2.423149 2.625584 2.444490 0.000000 10 Cu 3.843720 3.319081 2.576007 2.532418 0.000000 11 N 4.473220 4.291565 4.896644 4.349669 6.611199 12 C 5.126540 5.444717 6.055099 5.126172 7.557022 13 C 5.437613 4.675921 5.079937 5.166183 7.165729 14 C 6.512005 6.693688 7.191419 6.460966 8.867418 15 H 4.726464 5.519731 6.224213 4.872666 7.378179 16 C 6.766051 6.062394 6.363266 6.492714 8.524205 17 H 5.304590 4.080183 4.412121 4.944582 6.647636 18 C 7.236295 6.961961 7.329083 7.061374 9.306267 19 H 7.151887 7.592355 8.108789 7.169557 9.642563 20 H 7.563472 6.576682 6.759116 7.222151 9.073400 21 H 8.311308 8.018214 8.331616 8.125953 10.362586 11 12 13 14 15 11 N 0.000000 12 C 1.363499 0.000000 13 C 1.367241 2.347855 0.000000 14 C 2.423062 1.402890 2.767260 0.000000 15 H 2.082544 1.085290 3.309848 2.178009 0.000000 16 C 2.424408 2.767451 1.401277 2.424519 3.851822 17 H 2.085017 3.308489 1.084979 3.851250 4.162559 18 C 2.815681 2.422022 2.421919 1.407531 3.419620 19 H 3.393014 2.157076 3.851899 1.085283 2.509538 20 H 3.395514 3.852145 2.156492 3.419730 4.935928 21 H 3.901470 3.413060 3.411970 2.172248 4.332368 16 17 18 19 20 16 C 0.000000 17 H 2.177275 0.000000 18 C 1.409210 3.420107 0.000000 19 H 3.420395 4.935262 2.178548 0.000000 20 H 1.085298 2.510621 2.179380 4.338581 0.000000 21 H 2.172511 4.331868 1.085789 2.524982 2.523654 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039733 0.0906990 0.0821099 Leave Link 202 at Wed Jul 30 03:27:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3656.7537792451 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 03:27:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6738 LenP2D= 26113. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 03:28:11 2008, MaxMem= 1009254400 cpu: 24.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 03:28:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2347.34628094477 Leave Link 401 at Wed Jul 30 03:28:53 2008, MaxMem= 1009254400 cpu: 50.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07920539270 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07920539270 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.04D-04 MaxDP=2.11D-02 OVMax= 1.26D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-04 CP: 1.00D+00 E= -2210.07974188050 Delta-E= -0.000536487795 Rises=F Damp=T DIIS: error= 5.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07974188050 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 5.88D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: -0.613D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=1.01D-02 DE=-5.36D-04 OVMax= 5.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-04 CP: 1.00D+00 2.03D+00 E= -2210.07992426919 Delta-E= -0.000182388697 Rises=F Damp=F DIIS: error= 8.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07992426919 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 8.73D-04 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 2.06D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.687D+00 0.135D+01 0.336D+00 Coeff-En: 0.000D+00 0.273D+00 0.727D+00 Coeff: -0.174D+00 0.546D+00 0.628D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=9.37D-03 DE=-1.82D-04 OVMax= 9.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 9.99D-01 2.13D+00 -5.37D-01 E= -2210.07939255497 Delta-E= 0.000531714224 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07992426919 IErMin= 2 ErrMin= 5.88D-04 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 2.06D-04 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.389D+00 0.754D+00 0.454D+00 0.182D+00 Coeff-En: 0.000D+00 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.883D-01 0.171D+00 0.591D+00 0.326D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=4.20D-03 DE= 5.32D-04 OVMax= 5.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 2.10D+00 2.59D-01 3.11D-01 E= -2210.08034643629 Delta-E= -0.000953881315 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08034643629 IErMin= 5 ErrMin= 2.59D-04 ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.247D-01 0.394D-01 0.418D+00 0.237D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.407D-01 0.000D+00 0.959D+00 Coeff: -0.246D-01 0.393D-01 0.417D+00 0.236D+00 0.332D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=1.46D-03 DE=-9.54D-04 OVMax= 8.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.45D-06 CP: 1.00D+00 2.10D+00 3.81D-01 3.76D-01 4.48D-01 E= -2210.08037139497 Delta-E= -0.000024958682 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08037139497 IErMin= 6 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-01-0.108D+00 0.224D+00 0.140D+00 0.243D+00 0.448D+00 Coeff: 0.527D-01-0.108D+00 0.224D+00 0.140D+00 0.243D+00 0.448D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=9.58D-05 DE=-2.50D-05 OVMax= 3.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.12D-06 CP: 1.00D+00 2.10D+00 3.85D-01 3.75D-01 4.88D-01 CP: 7.41D-01 E= -2210.08037168242 Delta-E= -0.000000287450 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08037168242 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 9.45D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-01-0.106D+00 0.786D-01 0.568D-01 0.119D+00 0.356D+00 Coeff-Com: 0.442D+00 Coeff: 0.532D-01-0.106D+00 0.786D-01 0.568D-01 0.119D+00 0.356D+00 Coeff: 0.442D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=6.41D-05 DE=-2.87D-07 OVMax= 1.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 2.10D+00 3.85D-01 3.86D-01 5.05D-01 CP: 8.31D-01 6.60D-01 E= -2210.08037176046 Delta-E= -0.000000078041 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08037176046 IErMin= 8 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 9.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01-0.537D-01 0.190D-01 0.169D-01 0.430D-01 0.181D+00 Coeff-Com: 0.312D+00 0.455D+00 Coeff: 0.271D-01-0.537D-01 0.190D-01 0.169D-01 0.430D-01 0.181D+00 Coeff: 0.312D+00 0.455D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.16D-05 DE=-7.80D-08 OVMax= 6.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.06D-01 CP: 8.03D-01 7.01D-01 8.36D-01 E= -2210.08037177149 Delta-E= -0.000000011032 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08037177149 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-01-0.197D-01 0.248D-02 0.370D-02 0.121D-01 0.593D-01 Coeff-Com: 0.121D+00 0.284D+00 0.527D+00 Coeff: 0.100D-01-0.197D-01 0.248D-02 0.370D-02 0.121D-01 0.593D-01 Coeff: 0.121D+00 0.284D+00 0.527D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=8.98D-06 DE=-1.10D-08 OVMax= 3.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.08D-01 CP: 8.19D-01 6.89D-01 8.88D-01 8.89D-01 E= -2210.08037177274 Delta-E= -0.000000001246 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08037177274 IErMin=10 ErrMin= 9.73D-07 ErrMax= 9.73D-07 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.394D-03-0.385D-02-0.219D-02-0.320D-02-0.572D-02 Coeff-Com: 0.747D-02 0.873D-01 0.427D+00 0.493D+00 Coeff: -0.154D-03 0.394D-03-0.385D-02-0.219D-02-0.320D-02-0.572D-02 Coeff: 0.747D-02 0.873D-01 0.427D+00 0.493D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=4.48D-06 DE=-1.25D-09 OVMax= 2.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.10D-01 CP: 8.21D-01 7.03D-01 9.20D-01 1.01D+00 7.72D-01 E= -2210.08037177331 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08037177331 IErMin=11 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.404D-02-0.328D-02-0.227D-02-0.485D-02-0.158D-01 Coeff-Com: -0.185D-01 0.887D-02 0.217D+00 0.341D+00 0.477D+00 Coeff: -0.202D-02 0.404D-02-0.328D-02-0.227D-02-0.485D-02-0.158D-01 Coeff: -0.185D-01 0.887D-02 0.217D+00 0.341D+00 0.477D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=1.90D-06 DE=-5.78D-10 OVMax= 9.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.10D-01 CP: 8.22D-01 7.12D-01 9.43D-01 1.04D+00 8.22D-01 CP: 7.93D-01 E= -2210.08037177344 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08037177344 IErMin=12 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 8.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.273D-02-0.138D-02-0.105D-02-0.275D-02-0.101D-01 Coeff-Com: -0.163D-01-0.136D-01 0.687D-01 0.143D+00 0.330D+00 0.502D+00 Coeff: -0.138D-02 0.273D-02-0.138D-02-0.105D-02-0.275D-02-0.101D-01 Coeff: -0.163D-01-0.136D-01 0.687D-01 0.143D+00 0.330D+00 0.502D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=7.05D-07 DE=-1.26D-10 OVMax= 4.68D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.10D-01 CP: 8.24D-01 7.12D-01 9.53D-01 1.05D+00 8.26D-01 CP: 8.49D-01 8.87D-01 E= -2210.08037177344 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08037177344 IErMin=13 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.105D-02-0.303D-03-0.263D-03-0.949D-03-0.381D-02 Coeff-Com: -0.724D-02-0.995D-02 0.828D-02 0.304D-01 0.136D+00 0.357D+00 Coeff-Com: 0.490D+00 Coeff: -0.533D-03 0.105D-02-0.303D-03-0.263D-03-0.949D-03-0.381D-02 Coeff: -0.724D-02-0.995D-02 0.828D-02 0.304D-01 0.136D+00 0.357D+00 Coeff: 0.490D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=3.48D-07 DE= 1.82D-12 OVMax= 1.88D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 2.10D+00 3.86D-01 3.92D-01 5.10D-01 CP: 8.24D-01 7.11D-01 9.56D-01 1.06D+00 8.40D-01 CP: 8.37D-01 9.64D-01 7.79D-01 E= -2210.08037177350 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08037177350 IErMin=14 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.200D-03 0.712D-04 0.278D-04-0.115D-03-0.815D-03 Coeff-Com: -0.200D-02-0.493D-02-0.722D-02-0.667D-02 0.276D-01 0.146D+00 Coeff-Com: 0.378D+00 0.470D+00 Coeff: -0.102D-03 0.200D-03 0.712D-04 0.278D-04-0.115D-03-0.815D-03 Coeff: -0.200D-02-0.493D-02-0.722D-02-0.667D-02 0.276D-01 0.146D+00 Coeff: 0.378D+00 0.470D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=1.58D-07 DE=-6.00D-11 OVMax= 1.01D-06 SCF Done: E(RB+HF-LYP) = -2210.08037177 A.U. after 14 cycles Convg = 0.9113D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521053467259D+03 PE=-1.269715604484D+04 EE= 5.309268426565D+03 Leave Link 502 at Wed Jul 30 03:38:06 2008, MaxMem= 1009254400 cpu: 2152.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6738 LenP2D= 26113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 03:38:29 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 03:38:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 03:41:17 2008, MaxMem= 1009254400 cpu: 581.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.72278508D-02 1.33840758D-02-3.92284895D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003213745 -0.000363505 -0.001205271 2 29 -0.002151687 -0.000451687 -0.002423427 3 29 -0.000478759 0.000774555 0.000797226 4 29 0.002044646 0.000410074 0.002066085 5 29 0.001496073 -0.001587552 -0.000279584 6 29 -0.001513791 -0.001458417 -0.000109826 7 29 -0.000995846 -0.000584334 0.000373865 8 29 -0.001058090 0.001266808 0.001869768 9 29 -0.000365372 0.001217277 -0.001202147 10 29 0.000706783 0.000963218 -0.000220836 11 7 -0.003000356 0.000209987 -0.003012406 12 6 -0.002048065 -0.000114848 0.002794167 13 6 0.004581355 -0.000463215 0.002714833 14 6 0.000296764 0.000002100 -0.000832468 15 1 0.000493992 0.000003319 -0.000232310 16 6 -0.000080710 0.000114108 -0.001664751 17 1 -0.000659282 0.000052237 -0.000202845 18 6 -0.000430929 -0.000060687 0.001424675 19 1 0.000068661 0.000023641 -0.000152381 20 1 -0.000123655 0.000027158 -0.000077277 21 1 0.000004524 0.000019765 -0.000425090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581355 RMS 0.001378451 Leave Link 716 at Wed Jul 30 03:41:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003459015 RMS 0.000412338 Search for a local minimum. Step number 46 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 Trust test= 1.21D+00 RLast= 3.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00353 0.00462 0.01196 0.02057 Eigenvalues --- 0.02064 0.02097 0.02098 0.02116 0.02139 Eigenvalues --- 0.02176 0.02197 0.02208 0.02358 0.03060 Eigenvalues --- 0.03383 0.03831 0.04770 0.05602 0.06138 Eigenvalues --- 0.06429 0.07090 0.07451 0.07641 0.07903 Eigenvalues --- 0.08161 0.08368 0.08702 0.09139 0.09284 Eigenvalues --- 0.09522 0.10297 0.10423 0.11378 0.11686 Eigenvalues --- 0.11935 0.12454 0.15986 0.16001 0.16009 Eigenvalues --- 0.16128 0.16403 0.19916 0.22025 0.23118 Eigenvalues --- 0.24669 0.33178 0.33638 0.33968 0.34029 Eigenvalues --- 0.36564 0.41036 0.44237 0.45621 0.45978 Eigenvalues --- 0.54675 0.746091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.40444434D-04. Quartic linear search produced a step of 0.50847. Iteration 1 RMS(Cart)= 0.01426354 RMS(Int)= 0.00027979 Iteration 2 RMS(Cart)= 0.00023589 RMS(Int)= 0.00019934 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82087 -0.00010 0.02229 -0.00607 0.01593 4.83680 R2 4.82076 0.00068 0.03217 0.02149 0.05411 4.87488 R3 6.58313 0.00119 0.09843 -0.03491 0.06297 6.64610 R4 4.73872 0.00003 0.02036 -0.00483 0.01622 4.75494 R5 3.87027 -0.00021 0.00110 -0.00026 0.00084 3.87111 R6 7.41932 -0.00018 0.02588 0.06455 0.09040 7.50972 R7 4.83898 -0.00180 0.00376 -0.06824 -0.06449 4.77449 R8 5.08045 0.00003 0.02563 0.01440 0.04024 5.12069 R9 4.66886 0.00011 0.01163 0.03081 0.04253 4.71139 R10 4.69189 0.00021 0.01207 0.00478 0.01693 4.70883 R11 4.82976 0.00037 0.00914 0.01152 0.02044 4.85021 R12 4.72599 0.00001 0.01093 0.00784 0.01904 4.74503 R13 4.83330 -0.00006 0.01862 0.00018 0.01867 4.85197 R14 4.64417 0.00005 0.00438 0.00937 0.01330 4.65747 R15 4.70341 -0.00010 0.00530 -0.00096 0.00456 4.70798 R16 4.86656 -0.00011 0.01839 -0.00599 0.01246 4.87902 R17 4.77399 -0.00007 0.01073 -0.00872 0.00196 4.77594 R18 5.02330 -0.00036 0.00304 -0.01084 -0.00801 5.01529 R19 4.81211 -0.00034 -0.00153 -0.00071 -0.00228 4.80984 R20 4.57500 -0.00013 -0.00021 0.00480 0.00486 4.57986 R21 4.57909 0.00090 0.00234 0.01807 0.02016 4.59925 R22 4.64448 0.00080 0.00720 0.01581 0.02283 4.66731 R23 4.61942 0.00025 -0.00995 0.00473 -0.00478 4.61464 R24 4.86795 -0.00061 -0.01269 -0.00600 -0.01881 4.84913 R25 4.78558 0.00021 -0.00817 0.00431 -0.00388 4.78170 R26 2.57664 -0.00202 -0.00384 -0.00429 -0.00813 2.56851 R27 2.58371 -0.00346 -0.00425 -0.00741 -0.01166 2.57205 R28 2.65108 0.00058 0.00172 0.00135 0.00307 2.65415 R29 2.05090 0.00035 0.00105 0.00106 0.00211 2.05301 R30 2.64803 0.00121 0.00189 0.00309 0.00499 2.65301 R31 2.05031 0.00035 0.00114 0.00108 0.00221 2.05253 R32 2.65985 -0.00027 -0.00050 0.00006 -0.00044 2.65941 R33 2.05089 0.00015 0.00026 0.00029 0.00054 2.05143 R34 2.66302 -0.00086 -0.00097 -0.00163 -0.00260 2.66042 R35 2.05092 0.00014 0.00030 0.00027 0.00057 2.05149 R36 2.05184 0.00042 0.00120 0.00123 0.00242 2.05427 A1 1.46766 -0.00005 -0.00950 0.00115 -0.00815 1.45951 A2 2.66960 0.00003 -0.00014 -0.00067 -0.00194 2.66765 A3 1.09130 0.00005 -0.02680 0.01776 -0.00884 1.08247 A4 2.40141 -0.00001 0.01277 -0.02815 -0.01540 2.38601 A5 2.13636 0.00000 0.01005 -0.00636 0.00384 2.14020 A6 2.53463 -0.00017 0.00792 0.00997 0.01790 2.55253 A7 1.38902 0.00003 -0.00141 -0.00376 -0.00539 1.38363 A8 1.02348 0.00037 -0.00002 -0.00509 -0.00522 1.01826 A9 1.81827 -0.00017 -0.00025 -0.01447 -0.01469 1.80358 A10 1.63161 0.00000 -0.00870 -0.00505 -0.01376 1.61785 A11 1.44162 0.00022 -0.01035 0.00537 -0.00509 1.43653 A12 1.05290 0.00038 0.00084 -0.00071 0.00001 1.05292 A13 1.70123 0.00016 0.00113 -0.00646 -0.00538 1.69585 A14 2.17195 0.00019 -0.00022 0.01716 0.01687 2.18883 A15 2.04140 0.00011 -0.00788 0.01535 0.00739 2.04879 A16 1.70445 0.00021 0.00209 -0.00308 -0.00105 1.70340 A17 1.06620 0.00040 0.00277 -0.00012 0.00257 1.06877 A18 1.44637 0.00014 -0.00946 0.00767 -0.00186 1.44451 A19 2.64533 -0.00014 0.00019 0.00785 0.00755 2.65288 A20 2.04475 -0.00040 -0.00519 -0.01363 -0.01881 2.02594 A21 2.09729 -0.00044 0.00093 -0.00255 -0.00154 2.09576 A22 1.71740 -0.00007 -0.00799 0.01079 0.00277 1.72017 A23 1.97596 0.00002 0.00427 -0.00184 0.00245 1.97841 A24 2.09776 -0.00024 0.00068 -0.00356 -0.00308 2.09467 A25 2.07639 0.00018 0.00816 0.00201 0.01003 2.08642 A26 1.74155 -0.00017 -0.00789 0.00792 0.00000 1.74154 A27 1.40559 0.00017 -0.00677 0.00654 -0.00029 1.40531 A28 1.14566 0.00004 -0.02127 0.01796 -0.00335 1.14231 A29 2.61221 -0.00011 0.02480 -0.02307 0.00150 2.61371 A30 2.15362 -0.00011 0.00663 -0.01221 -0.00610 2.14752 A31 2.11116 -0.00001 0.00571 -0.00425 0.00107 2.11224 A32 1.71781 0.00008 0.00635 -0.00601 0.00024 1.71805 A33 1.99630 0.00005 0.01788 -0.01736 0.00050 1.99680 A34 1.84713 -0.00016 -0.00904 0.00760 -0.00139 1.84574 A35 1.76998 -0.00008 -0.00523 0.00261 -0.00278 1.76720 A36 1.72827 0.00001 -0.00974 0.00950 -0.00051 1.72776 A37 1.13040 0.00001 -0.02021 0.01801 -0.00234 1.12806 A38 1.43932 0.00008 -0.00523 0.00413 -0.00118 1.43814 A39 2.16824 -0.00017 0.00055 -0.00293 -0.00319 2.16506 A40 2.43036 0.00005 0.02597 -0.01448 0.01153 2.44189 A41 2.10504 -0.00028 0.00802 -0.00638 0.00132 2.10636 A42 2.00342 -0.00012 0.02278 -0.01823 0.00469 2.00811 A43 1.77505 -0.00004 0.00978 -0.00981 -0.00007 1.77498 A44 2.10029 -0.00039 0.00009 -0.01922 -0.01913 2.08116 A45 2.54405 -0.00033 -0.00604 0.00463 -0.00189 2.54216 A46 2.00298 -0.00026 -0.00324 0.00521 0.00201 2.00500 A47 1.98292 0.00005 0.00552 0.00039 0.00592 1.98884 A48 1.71090 0.00000 -0.00798 0.01003 0.00191 1.71281 A49 2.11294 -0.00125 0.00482 -0.00646 -0.00164 2.11130 A50 2.10042 0.00057 -0.00597 0.00436 -0.00161 2.09880 A51 2.06970 0.00067 0.00116 0.00214 0.00330 2.07300 A52 2.13446 0.00016 0.00045 0.00021 0.00066 2.13512 A53 2.02556 0.00035 0.00358 0.00360 0.00718 2.03274 A54 2.12316 -0.00051 -0.00403 -0.00381 -0.00784 2.11532 A55 2.13371 0.00019 0.00042 0.00030 0.00072 2.13443 A56 2.02465 0.00051 0.00318 0.00494 0.00812 2.03277 A57 2.12482 -0.00070 -0.00361 -0.00523 -0.00884 2.11599 A58 2.07762 -0.00055 -0.00157 -0.00191 -0.00347 2.07414 A59 2.08853 0.00036 0.00090 0.00129 0.00220 2.09072 A60 2.11704 0.00019 0.00066 0.00062 0.00128 2.11832 A61 2.07739 -0.00040 -0.00142 -0.00168 -0.00310 2.07429 A62 2.08992 0.00023 0.00068 0.00066 0.00134 2.09126 A63 2.11587 0.00017 0.00074 0.00102 0.00176 2.11763 A64 2.07350 -0.00007 0.00096 0.00093 0.00189 2.07539 A65 2.10588 -0.00003 -0.00045 -0.00103 -0.00147 2.10441 A66 2.10381 0.00011 -0.00051 0.00010 -0.00042 2.10339 D1 -0.81265 -0.00008 -0.00518 -0.00636 -0.01150 -0.82415 D2 0.34513 -0.00003 0.00007 -0.00537 -0.00540 0.33973 D3 2.51793 0.00014 -0.00974 0.05195 0.04191 2.55984 D4 -2.60747 0.00019 -0.00449 0.05293 0.04801 -2.55946 D5 0.63681 -0.00045 -0.00117 -0.01158 -0.01241 0.62440 D6 -0.81813 -0.00034 -0.02338 0.01422 -0.00908 -0.82721 D7 -1.86708 -0.00023 0.00872 -0.03073 -0.02200 -1.88907 D8 2.96117 -0.00013 -0.01349 -0.00494 -0.01867 2.94251 D9 -0.68763 0.00023 0.00091 0.00477 0.00576 -0.68187 D10 0.36754 0.00027 0.00111 0.00516 0.00630 0.37384 D11 2.35261 0.00012 0.00264 -0.02595 -0.02334 2.32928 D12 -2.87540 0.00016 0.00284 -0.02556 -0.02279 -2.89819 D13 1.31189 -0.00013 0.02969 -0.01543 0.01412 1.32601 D14 -0.15221 0.00010 0.00826 -0.00174 0.00674 -0.14547 D15 -2.61067 -0.00019 0.01882 -0.03459 -0.01634 -2.62701 D16 2.20842 0.00004 -0.00261 -0.02090 -0.02372 2.18470 D17 -0.90846 -0.00024 0.00546 -0.05742 -0.05196 -0.96041 D18 2.25043 -0.00028 0.00515 -0.06056 -0.05540 2.19503 D19 -2.83892 0.00001 -0.00799 0.01609 0.00799 -2.83093 D20 0.31996 -0.00003 -0.00830 0.01296 0.00455 0.32451 D21 2.45632 0.00002 0.00131 0.01088 0.01203 2.46835 D22 -0.66798 -0.00002 0.00101 0.00774 0.00859 -0.65940 D23 1.48659 0.00020 0.01887 0.01057 0.02969 1.51629 D24 -1.63771 0.00016 0.01856 0.00743 0.02625 -1.61146 D25 -0.50067 -0.00020 0.00148 -0.00239 -0.00089 -0.50156 D26 0.49544 -0.00001 -0.00252 -0.00024 -0.00273 0.49271 D27 0.27724 0.00024 -0.01650 0.02104 0.00465 0.28189 D28 -0.91314 -0.00014 -0.01085 0.00239 -0.00838 -0.92152 D29 0.16432 -0.00068 0.00167 -0.05132 -0.04992 0.11441 D30 -1.00224 -0.00010 0.01149 -0.03023 -0.01843 -1.02066 D31 1.42484 0.00001 0.00918 0.00953 0.01844 1.44328 D32 0.11349 0.00042 0.01031 0.03237 0.04222 0.15572 D33 -0.76350 -0.00024 -0.00220 -0.00186 -0.00399 -0.76750 D34 0.27742 -0.00019 -0.00582 0.00349 -0.00227 0.27516 D35 0.27784 -0.00023 -0.00248 -0.00501 -0.00740 0.27044 D36 1.31876 -0.00018 -0.00610 0.00034 -0.00567 1.31309 D37 1.62802 0.00022 0.01085 -0.00048 0.01031 1.63833 D38 0.53159 0.00006 0.00954 -0.01183 -0.00239 0.52920 D39 0.96469 0.00011 0.01150 0.00367 0.01513 0.97982 D40 -0.13174 -0.00005 0.01018 -0.00769 0.00243 -0.12931 D41 -1.98080 0.00015 -0.02877 0.01911 -0.00970 -1.99050 D42 -0.01168 0.00017 0.01946 -0.00585 0.01389 0.00221 D43 -1.26046 0.00025 -0.02738 0.01386 -0.01349 -1.27396 D44 0.70866 0.00027 0.02085 -0.01110 0.01010 0.71876 D45 -0.25686 0.00017 0.00318 0.00258 0.00572 -0.25114 D46 -1.42914 0.00016 -0.00312 0.00061 -0.00255 -1.43169 D47 0.68322 0.00004 0.00017 0.00111 0.00123 0.68445 D48 -0.48906 0.00003 -0.00613 -0.00085 -0.00704 -0.49610 D49 0.59799 0.00015 -0.00635 0.00751 0.00115 0.59914 D50 -0.57284 0.00011 -0.00908 0.00461 -0.00443 -0.57728 D51 -0.27924 0.00023 0.00233 0.00460 0.00687 -0.27236 D52 -1.45007 0.00019 -0.00040 0.00169 0.00128 -1.44879 D53 -1.48781 0.00011 0.00958 -0.00729 0.00210 -1.48571 D54 0.01261 -0.00017 0.03195 -0.03568 -0.00359 0.00902 D55 -0.73734 0.00047 0.00087 0.01060 0.01127 -0.72607 D56 0.76308 0.00019 0.02324 -0.01779 0.00557 0.76865 D57 1.90024 0.00012 0.00968 0.00652 0.01609 1.91633 D58 1.08484 0.00030 0.02257 0.00010 0.02265 1.10749 D59 0.75685 -0.00026 0.00184 -0.00417 -0.00246 0.75439 D60 -0.05855 -0.00008 0.01473 -0.01058 0.00410 -0.05446 D61 0.25759 -0.00016 -0.00303 -0.00294 -0.00591 0.25167 D62 1.29297 -0.00015 -0.00480 0.00253 -0.00221 1.29075 D63 -0.82159 -0.00006 -0.00700 0.00279 -0.00407 -0.82566 D64 0.21379 -0.00004 -0.00877 0.00826 -0.00037 0.21342 D65 -1.13251 0.00073 0.00060 0.04962 0.05063 -1.08188 D66 -0.28685 0.00064 -0.00842 0.05068 0.04251 -0.24433 D67 0.06102 -0.00013 0.00199 0.00365 0.00582 0.06684 D68 0.90667 -0.00022 -0.00702 0.00472 -0.00230 0.90438 D69 2.23621 0.00009 0.01604 0.00416 0.01994 2.25615 D70 0.60761 0.00000 -0.01418 0.03219 0.01774 0.62535 D71 0.41497 0.00037 0.02331 -0.01627 0.00689 0.42186 D72 -1.21363 0.00028 -0.00691 0.01175 0.00469 -1.20895 D73 -0.45309 -0.00005 -0.02423 0.01924 -0.00512 -0.45821 D74 0.79777 -0.00017 -0.01070 0.00561 -0.00508 0.79269 D75 -1.34093 -0.00001 -0.01895 0.01643 -0.00272 -1.34366 D76 -0.09007 -0.00013 -0.00542 0.00280 -0.00268 -0.09275 D77 -0.97748 0.00023 0.00519 -0.00183 0.00348 -0.97400 D78 0.15213 -0.00002 0.00833 -0.00900 -0.00045 0.15168 D79 0.09085 0.00014 0.00594 -0.00266 0.00345 0.09431 D80 1.22046 -0.00011 0.00908 -0.00983 -0.00048 1.21999 D81 1.24031 0.00015 0.00862 -0.00801 0.00069 1.24100 D82 0.17757 0.00007 0.00753 -0.00955 -0.00192 0.17565 D83 0.08991 0.00015 0.00562 -0.00257 0.00315 0.09306 D84 -0.97282 0.00007 0.00452 -0.00410 0.00053 -0.97229 D85 -0.47151 -0.00009 -0.02631 0.01606 -0.01051 -0.48202 D86 0.77621 -0.00025 -0.01306 0.00516 -0.00788 0.76833 D87 -1.33785 0.00004 -0.01901 0.01379 -0.00566 -1.34351 D88 -0.09013 -0.00012 -0.00576 0.00288 -0.00302 -0.09315 D89 -2.05508 0.00022 -0.00408 -0.00458 -0.00851 -2.06359 D90 0.07771 -0.00018 0.00236 -0.00126 0.00114 0.07885 D91 -1.29955 0.00024 -0.01304 0.00697 -0.00585 -1.30540 D92 0.83324 -0.00016 -0.00661 0.01029 0.00379 0.83703 D93 0.79838 -0.00058 -0.01295 -0.03065 -0.04360 0.75478 D94 -0.07093 -0.00001 -0.00084 -0.00360 -0.00483 -0.07577 D95 -0.26357 -0.00029 -0.01791 -0.01977 -0.03753 -0.30110 D96 -1.13288 0.00028 -0.00580 0.00728 0.00123 -1.13164 D97 -3.12386 -0.00004 -0.00038 -0.00342 -0.00380 -3.12766 D98 0.01667 -0.00003 -0.00049 -0.00275 -0.00324 0.01343 D99 0.00075 0.00000 -0.00015 -0.00031 -0.00046 0.00029 D100 3.14127 0.00001 -0.00026 0.00036 0.00011 3.14137 D101 3.12497 0.00002 0.00087 0.00269 0.00357 3.12854 D102 -0.01695 0.00002 0.00058 0.00309 0.00367 -0.01328 D103 0.00024 0.00000 0.00053 -0.00028 0.00025 0.00049 D104 3.14151 0.00000 0.00024 0.00011 0.00035 -3.14133 D105 -0.00116 0.00001 -0.00034 0.00069 0.00035 -0.00081 D106 3.14130 0.00000 -0.00029 0.00010 -0.00019 3.14110 D107 3.14157 0.00000 -0.00023 -0.00002 -0.00025 3.14131 D108 0.00083 -0.00001 -0.00018 -0.00061 -0.00079 0.00004 D109 -0.00079 0.00000 -0.00041 0.00048 0.00007 -0.00072 D110 3.14050 0.00000 -0.00044 0.00059 0.00015 3.14065 D111 3.14115 0.00000 -0.00010 0.00006 -0.00004 3.14111 D112 -0.00075 0.00000 -0.00013 0.00017 0.00004 -0.00071 D113 0.00057 0.00000 0.00045 -0.00047 -0.00002 0.00056 D114 -3.14127 0.00000 0.00069 -0.00011 0.00057 -3.14069 D115 3.14129 0.00000 0.00040 0.00013 0.00053 -3.14136 D116 -0.00055 0.00001 0.00064 0.00048 0.00112 0.00058 D117 0.00035 0.00000 -0.00009 -0.00009 -0.00018 0.00017 D118 -3.14099 -0.00001 -0.00033 -0.00044 -0.00077 3.14142 D119 -3.14093 0.00000 -0.00006 -0.00020 -0.00026 -3.14120 D120 0.00091 -0.00001 -0.00030 -0.00055 -0.00086 0.00005 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.107013 0.001800 NO RMS Displacement 0.014263 0.001200 NO Predicted change in Energy=-3.395285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 03:41:44 2008, MaxMem= 1009254400 cpu: 7.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.605460 -0.246552 -0.033626 2 29 0 -0.884919 0.119160 6.397450 3 29 0 2.319314 0.104522 4.046891 4 29 0 -1.965077 -0.171325 4.131983 5 29 0 0.244325 -1.242597 4.344849 6 29 0 1.588575 -1.344950 2.058780 7 29 0 -0.786585 -0.863132 2.048861 8 29 0 -1.343405 1.530721 2.292801 9 29 0 1.037413 1.025378 2.094026 10 29 0 0.074290 1.293681 4.418495 11 7 0 0.292981 -0.129041 -2.054741 12 6 0 1.337673 -0.110293 -2.924040 13 6 0 -0.972590 -0.051897 -2.549607 14 6 0 1.157059 -0.013862 -4.313553 15 1 0 2.331023 -0.173656 -2.488706 16 6 0 -1.235393 0.045650 -3.925251 17 1 0 -1.778827 -0.069764 -1.822017 18 6 0 -0.151993 0.065198 -4.824062 19 1 0 2.021406 -0.001937 -4.970231 20 1 0 -2.261069 0.104067 -4.276110 21 1 0 -0.324352 0.139825 -5.894786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.611635 0.000000 3 Cu 4.439726 3.973971 0.000000 4 Cu 4.895470 2.526552 4.294105 0.000000 5 Cu 4.504839 2.709750 2.491804 2.464628 0.000000 6 Cu 2.559523 5.204407 2.566619 4.278319 2.653977 7 Cu 2.579673 4.459237 3.817732 2.491353 2.545256 8 Cu 3.516964 4.364729 4.304228 2.581865 3.797772 9 Cu 2.516206 4.799589 2.510961 3.821036 3.292249 10 Cu 4.740869 2.493160 2.567551 2.527321 2.543038 11 N 2.048502 8.537482 6.433544 6.586059 6.495932 12 C 2.984827 9.585548 7.042985 7.790978 7.437356 13 C 2.976288 8.949122 7.373932 6.755956 7.101561 14 C 4.321594 10.904722 8.441675 9.005532 8.792656 15 H 3.001716 9.454724 6.541525 7.892402 7.224571 16 C 4.314958 10.328911 8.728943 8.093117 8.499629 17 H 2.985702 8.270091 7.160252 5.957778 6.595371 18 C 4.859959 11.245552 9.208839 9.140786 9.270185 19 H 5.141479 11.733949 9.022670 9.938362 9.563889 20 H 5.132114 10.761920 9.500119 8.417808 9.078075 21 H 5.947018 12.305029 10.287232 10.164885 10.348169 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423557 0.000000 8 Cu 4.113484 2.469835 0.000000 9 Cu 2.433819 2.625924 2.441962 0.000000 10 Cu 3.850154 3.317848 2.566051 2.530365 0.000000 11 N 4.480855 4.306263 4.932919 4.370255 6.631346 12 C 5.139633 5.459760 6.090692 5.153725 7.581563 13 C 5.428516 4.673180 5.107945 5.173390 7.173631 14 C 6.524157 6.706662 7.230627 6.492411 8.895545 15 H 4.754239 5.548366 6.266509 4.910452 7.413188 16 C 6.761449 6.059483 6.393847 6.508241 8.537619 17 H 5.293967 4.074024 4.436538 4.946305 6.651091 18 C 7.238205 6.964307 7.363217 7.084954 9.326588 19 H 7.169241 7.608819 8.150008 7.206063 9.675643 20 H 7.553162 6.566189 6.784397 7.232388 9.081038 21 H 8.314028 8.020044 8.367176 8.152283 10.385281 11 12 13 14 15 11 N 0.000000 12 C 1.359196 0.000000 13 C 1.361071 2.341138 0.000000 14 C 2.421183 1.404517 2.765567 0.000000 15 H 2.084211 1.086405 3.306418 2.175728 0.000000 16 C 2.421827 2.765395 1.403915 2.424489 3.851114 17 H 2.085680 3.305854 1.086151 3.851013 4.164869 18 C 2.811560 2.420741 2.420793 1.407298 3.417062 19 H 3.391709 2.160123 3.850446 1.085571 2.506654 20 H 3.392932 3.850323 2.159934 3.420367 4.935510 21 H 3.898632 3.413241 3.412798 2.172210 4.330204 16 17 18 19 20 16 C 0.000000 17 H 2.175370 0.000000 18 C 1.407835 3.417174 0.000000 19 H 3.420670 4.935344 2.179343 0.000000 20 H 1.085600 2.507060 2.179441 4.339659 0.000000 21 H 2.172080 4.329766 1.087072 2.525367 2.524334 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3017003 0.0903227 0.0817630 Leave Link 202 at Wed Jul 30 03:41:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3649.0883749037 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 03:42:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6735 LenP2D= 26084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 03:42:24 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 03:42:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2343.56429505219 Leave Link 401 at Wed Jul 30 03:42:59 2008, MaxMem= 1009254400 cpu: 51.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08015416416 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08015416416 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.93D-04 MaxDP=1.41D-02 OVMax= 1.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.47D-04 CP: 1.00D+00 E= -2210.08045752455 Delta-E= -0.000303360393 Rises=F Damp=T DIIS: error= 6.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08045752455 IErMin= 2 ErrMin= 6.76D-04 ErrMax= 6.76D-04 EMaxC= 1.00D-01 BMatC= 9.98D-05 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: -0.628D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.624D+00 0.162D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=8.14D-03 DE=-3.03D-04 OVMax= 3.67D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 2.03D+00 E= -2210.08064253016 Delta-E= -0.000185005602 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08064253016 IErMin= 3 ErrMin= 5.60D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 9.98D-05 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: -0.674D+00 0.131D+01 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D+00 0.389D+00 0.811D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=7.93D-03 DE=-1.85D-04 OVMax= 7.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 9.99D-01 2.14D+00 -7.67D-01 E= -2210.08014682718 Delta-E= 0.000495702979 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.08064253016 IErMin= 3 ErrMin= 5.60D-04 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 8.75D-04 BMatP= 9.98D-05 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.367D+00 0.698D+00 0.506D+00 0.163D+00 Coeff-En: 0.000D+00 0.000D+00 0.725D+00 0.275D+00 Coeff: -0.877D-01 0.167D+00 0.673D+00 0.248D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=3.76D-03 DE= 4.96D-04 OVMax= 4.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 2.11D+00 1.90D-01 3.08D-01 E= -2210.08078780411 Delta-E= -0.000640976930 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08078780411 IErMin= 5 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 9.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.735D-01 0.130D+00 0.460D+00 0.158D+00 0.326D+00 Coeff-En: 0.000D+00 0.000D+00 0.181D+00 0.000D+00 0.819D+00 Coeff: -0.733D-01 0.129D+00 0.459D+00 0.158D+00 0.327D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=1.30D-03 DE=-6.41D-04 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 2.10D+00 4.28D-01 2.89D-01 5.05D-01 E= -2210.08081343005 Delta-E= -0.000025625940 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08081343005 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01-0.108D+00 0.224D+00 0.844D-01 0.255D+00 0.492D+00 Coeff: 0.529D-01-0.108D+00 0.224D+00 0.844D-01 0.255D+00 0.492D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=9.48D-05 DE=-2.56D-05 OVMax= 5.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 2.10D+00 4.27D-01 3.03D-01 5.94D-01 CP: 8.15D-01 E= -2210.08081370872 Delta-E= -0.000000278673 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08081370872 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-01-0.108D+00 0.857D-01 0.360D-01 0.135D+00 0.362D+00 Coeff-Com: 0.434D+00 Coeff: 0.546D-01-0.108D+00 0.857D-01 0.360D-01 0.135D+00 0.362D+00 Coeff: 0.434D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.11D-05 DE=-2.79D-07 OVMax= 2.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 2.10D+00 4.26D-01 3.21D-01 6.04D-01 CP: 8.46D-01 7.77D-01 E= -2210.08081378324 Delta-E= -0.000000074519 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08081378324 IErMin= 8 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 5.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-01-0.533D-01 0.134D-01 0.734D-02 0.424D-01 0.137D+00 Coeff-Com: 0.273D+00 0.554D+00 Coeff: 0.274D-01-0.533D-01 0.134D-01 0.734D-02 0.424D-01 0.137D+00 Coeff: 0.273D+00 0.554D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.24D-05 DE=-7.45D-08 OVMax= 1.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 2.10D+00 4.28D-01 3.26D-01 6.22D-01 CP: 8.54D-01 9.08D-01 8.28D-01 E= -2210.08081379553 Delta-E= -0.000000012288 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08081379553 IErMin= 9 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02-0.906D-02-0.143D-01-0.477D-02-0.678D-02 0.289D-02 Coeff-Com: 0.517D-01 0.380D+00 0.595D+00 Coeff: 0.491D-02-0.906D-02-0.143D-01-0.477D-02-0.678D-02 0.289D-02 Coeff: 0.517D-01 0.380D+00 0.595D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=1.36D-05 DE=-1.23D-08 OVMax= 1.01D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 2.10D+00 4.28D-01 3.27D-01 6.32D-01 CP: 8.86D-01 9.17D-01 9.78D-01 1.01D+00 E= -2210.08081379875 Delta-E= -0.000000003220 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08081379875 IErMin=10 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.463D-02-0.104D-01-0.400D-02-0.115D-01-0.211D-01 Coeff-Com: -0.291D-01 0.126D+00 0.408D+00 0.539D+00 Coeff: -0.223D-02 0.463D-02-0.104D-01-0.400D-02-0.115D-01-0.211D-01 Coeff: -0.291D-01 0.126D+00 0.408D+00 0.539D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=5.42D-06 DE=-3.22D-09 OVMax= 4.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 2.10D+00 4.28D-01 3.28D-01 6.33D-01 CP: 8.99D-01 9.35D-01 1.03D+00 1.03D+00 8.01D-01 E= -2210.08081379935 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08081379935 IErMin=11 ErrMin= 5.27D-07 ErrMax= 5.27D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 4.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.512D-02-0.512D-02-0.211D-02-0.728D-02-0.175D-01 Coeff-Com: -0.290D-01 0.171D-01 0.189D+00 0.400D+00 0.453D+00 Coeff: -0.257D-02 0.512D-02-0.512D-02-0.211D-02-0.728D-02-0.175D-01 Coeff: -0.290D-01 0.171D-01 0.189D+00 0.400D+00 0.453D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.85D-06 DE=-5.98D-10 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.83D-08 CP: 1.00D+00 2.10D+00 4.29D-01 3.28D-01 6.34D-01 CP: 8.99D-01 9.49D-01 1.05D+00 1.06D+00 9.00D-01 CP: 6.60D-01 E= -2210.08081379946 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08081379946 IErMin=12 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.270D-02-0.144D-02-0.651D-03-0.281D-02-0.855D-02 Coeff-Com: -0.152D-01-0.199D-01 0.539D-01 0.184D+00 0.350D+00 0.459D+00 Coeff: -0.137D-02 0.270D-02-0.144D-02-0.651D-03-0.281D-02-0.855D-02 Coeff: -0.152D-01-0.199D-01 0.539D-01 0.184D+00 0.350D+00 0.459D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=8.26D-07 DE=-1.15D-10 OVMax= 6.58D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 2.10D+00 4.29D-01 3.28D-01 6.35D-01 CP: 8.98D-01 9.53D-01 1.05D+00 1.09D+00 8.83D-01 CP: 7.45D-01 7.79D-01 E= -2210.08081379960 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08081379960 IErMin=13 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-03 0.942D-03-0.793D-04-0.521D-04-0.708D-03-0.251D-02 Coeff-Com: -0.520D-02-0.172D-01 0.120D-02 0.505D-01 0.155D+00 0.309D+00 Coeff-Com: 0.510D+00 Coeff: -0.484D-03 0.942D-03-0.793D-04-0.521D-04-0.708D-03-0.251D-02 Coeff: -0.520D-02-0.172D-01 0.120D-02 0.505D-01 0.155D+00 0.309D+00 Coeff: 0.510D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=5.15D-07 DE=-1.38D-10 OVMax= 2.49D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 2.10D+00 4.29D-01 3.28D-01 6.35D-01 CP: 8.99D-01 9.53D-01 1.06D+00 1.10D+00 9.03D-01 CP: 7.55D-01 8.01D-01 8.30D-01 E= -2210.08081379965 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08081379965 IErMin=14 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 5.99D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-04 0.152D-03 0.201D-03 0.784D-04 0.262D-04-0.174D-03 Coeff-Com: -0.783D-03-0.763D-02-0.791D-02 0.326D-02 0.441D-01 0.132D+00 Coeff-Com: 0.334D+00 0.502D+00 Coeff: -0.815D-04 0.152D-03 0.201D-03 0.784D-04 0.262D-04-0.174D-03 Coeff: -0.783D-03-0.763D-02-0.791D-02 0.326D-02 0.441D-01 0.132D+00 Coeff: 0.334D+00 0.502D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=1.77D-07 DE=-4.91D-11 OVMax= 8.14D-07 SCF Done: E(RB+HF-LYP) = -2210.08081380 A.U. after 14 cycles Convg = 0.8496D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521094779717D+03 PE=-1.268192568832D+04 EE= 5.301661719899D+03 Leave Link 502 at Wed Jul 30 03:52:26 2008, MaxMem= 1009254400 cpu: 2191.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6735 LenP2D= 26084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 03:52:48 2008, MaxMem= 1009254400 cpu: 42.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 03:52:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 03:55:33 2008, MaxMem= 1009254400 cpu: 573.5 (Enter /share/apps//g03/l716.exe) Dipole = 5.50498637D-02 8.69508373D-03-3.92162928D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002971969 -0.000639641 0.000574040 2 29 -0.001247006 -0.000002090 -0.002582392 3 29 -0.001737994 0.000699286 0.000317113 4 29 0.002195217 0.000291778 0.001346544 5 29 0.001366307 -0.000698661 -0.000363162 6 29 -0.001786473 -0.000140252 -0.000346362 7 29 -0.000654157 0.000319609 -0.000151388 8 29 -0.001229822 0.000540868 0.001691561 9 29 0.000232499 -0.000071209 -0.001490750 10 29 0.000727133 -0.000187500 0.000588458 11 7 -0.001337502 -0.000075665 0.001541653 12 6 0.002290522 -0.000024175 -0.001350542 13 6 -0.001779071 0.000038423 -0.000707539 14 6 0.000105378 -0.000054432 0.000820426 15 1 -0.000503707 0.000027249 0.000164660 16 6 0.000141632 -0.000044284 0.000516775 17 1 0.000440825 -0.000008517 -0.000124640 18 6 -0.000319452 0.000054161 -0.001017165 19 1 -0.000109899 -0.000014688 0.000110103 20 1 0.000138806 -0.000005651 0.000088693 21 1 0.000094795 -0.000004611 0.000373912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971969 RMS 0.000976459 Leave Link 716 at Wed Jul 30 03:55:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001457212 RMS 0.000278183 Search for a local minimum. Step number 47 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 Trust test= 1.30D+00 RLast= 2.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00310 0.00425 0.01060 0.01890 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02142 Eigenvalues --- 0.02177 0.02209 0.02312 0.02394 0.03060 Eigenvalues --- 0.03243 0.03834 0.04937 0.05714 0.06220 Eigenvalues --- 0.06478 0.07177 0.07477 0.07623 0.07849 Eigenvalues --- 0.07951 0.08360 0.08952 0.09163 0.09368 Eigenvalues --- 0.09486 0.10139 0.10427 0.11428 0.11599 Eigenvalues --- 0.12109 0.12572 0.15971 0.16001 0.16004 Eigenvalues --- 0.16133 0.16426 0.19727 0.22025 0.23234 Eigenvalues --- 0.24618 0.33178 0.33638 0.33968 0.34038 Eigenvalues --- 0.36560 0.41029 0.44312 0.45655 0.45977 Eigenvalues --- 0.54664 0.831081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.53568820D-04. Quartic linear search produced a step of 0.56831. Iteration 1 RMS(Cart)= 0.01283717 RMS(Int)= 0.00026294 Iteration 2 RMS(Cart)= 0.00013097 RMS(Int)= 0.00018091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83680 -0.00080 0.00905 -0.01139 -0.00216 4.83464 R2 4.87488 0.00005 0.03075 0.00112 0.03201 4.90688 R3 6.64610 0.00082 0.03579 0.08603 0.12154 6.76764 R4 4.75494 -0.00050 0.00922 -0.00344 0.00610 4.76104 R5 3.87111 -0.00029 0.00048 -0.00344 -0.00297 3.86814 R6 7.50972 -0.00048 0.05137 0.02093 0.07224 7.58196 R7 4.77449 -0.00146 -0.03665 -0.02914 -0.06576 4.70873 R8 5.12069 -0.00008 0.02287 0.02348 0.04643 5.16711 R9 4.71139 -0.00039 0.02417 0.00750 0.03186 4.74325 R10 4.70883 -0.00024 0.00962 -0.00862 0.00113 4.70996 R11 4.85021 0.00004 0.01162 0.00256 0.01410 4.86430 R12 4.74503 -0.00042 0.01082 -0.01024 0.00071 4.74574 R13 4.85197 -0.00049 0.01061 -0.00005 0.01041 4.86238 R14 4.65747 -0.00015 0.00756 -0.01195 -0.00431 4.65316 R15 4.70798 -0.00021 0.00259 0.00346 0.00619 4.71417 R16 4.87902 -0.00043 0.00708 0.00842 0.01541 4.89443 R17 4.77594 -0.00029 0.00111 -0.01217 -0.01109 4.76485 R18 5.01529 -0.00041 -0.00455 0.00168 -0.00296 5.01233 R19 4.80984 -0.00039 -0.00129 -0.00986 -0.01162 4.79821 R20 4.57986 -0.00029 0.00276 0.00753 0.01035 4.59021 R21 4.59925 0.00010 0.01146 0.00276 0.01393 4.61318 R22 4.66731 0.00026 0.01298 0.00568 0.01854 4.68585 R23 4.61464 0.00045 -0.00272 0.01876 0.01637 4.63101 R24 4.84913 -0.00037 -0.01069 -0.01261 -0.02318 4.82595 R25 4.78170 0.00036 -0.00220 -0.00123 -0.00355 4.77815 R26 2.56851 0.00141 -0.00462 0.00179 -0.00283 2.56568 R27 2.57205 0.00102 -0.00663 0.00206 -0.00457 2.56748 R28 2.65415 -0.00057 0.00175 -0.00080 0.00095 2.65510 R29 2.05301 -0.00040 0.00120 -0.00053 0.00067 2.05367 R30 2.65301 -0.00035 0.00283 -0.00071 0.00212 2.65514 R31 2.05253 -0.00041 0.00126 -0.00048 0.00078 2.05331 R32 2.65941 0.00049 -0.00025 0.00038 0.00013 2.65954 R33 2.05143 -0.00015 0.00031 -0.00012 0.00019 2.05162 R34 2.66042 0.00036 -0.00148 0.00039 -0.00109 2.65933 R35 2.05149 -0.00016 0.00032 -0.00012 0.00020 2.05169 R36 2.05427 -0.00038 0.00138 -0.00055 0.00083 2.05509 A1 1.45951 0.00000 -0.00463 0.00046 -0.00419 1.45531 A2 2.66765 0.00002 -0.00110 -0.00039 -0.00225 2.66540 A3 1.08247 0.00007 -0.00502 -0.01646 -0.02163 1.06084 A4 2.38601 -0.00007 -0.00875 0.00605 -0.00247 2.38354 A5 2.14020 -0.00005 0.00218 0.00067 0.00304 2.14323 A6 2.55253 -0.00014 0.01017 -0.00056 0.00944 2.56198 A7 1.38363 -0.00001 -0.00306 -0.00539 -0.00869 1.37494 A8 1.01826 0.00021 -0.00297 -0.00310 -0.00618 1.01209 A9 1.80358 -0.00006 -0.00835 0.00301 -0.00535 1.79823 A10 1.61785 0.00009 -0.00782 -0.00305 -0.01095 1.60689 A11 1.43653 0.00020 -0.00289 -0.00411 -0.00718 1.42935 A12 1.05292 0.00025 0.00001 0.00170 0.00154 1.05446 A13 1.69585 0.00018 -0.00306 0.00710 0.00398 1.69982 A14 2.18883 0.00015 0.00959 0.00750 0.01710 2.20592 A15 2.04879 0.00008 0.00420 -0.00002 0.00403 2.05282 A16 1.70340 0.00016 -0.00060 0.00518 0.00450 1.70790 A17 1.06877 0.00022 0.00146 0.00373 0.00503 1.07380 A18 1.44451 0.00010 -0.00106 -0.00723 -0.00851 1.43601 A19 2.65288 -0.00010 0.00429 0.00530 0.00918 2.66207 A20 2.02594 -0.00029 -0.01069 -0.00704 -0.01755 2.00839 A21 2.09576 -0.00030 -0.00087 -0.00027 -0.00108 2.09468 A22 1.72017 -0.00007 0.00157 -0.00686 -0.00538 1.71479 A23 1.97841 0.00002 0.00140 0.00912 0.01061 1.98902 A24 2.09467 -0.00014 -0.00175 -0.00410 -0.00591 2.08876 A25 2.08642 0.00016 0.00570 0.00070 0.00622 2.09264 A26 1.74154 -0.00017 0.00000 -0.01415 -0.01423 1.72732 A27 1.40531 0.00014 -0.00016 -0.00817 -0.00840 1.39690 A28 1.14231 0.00004 -0.00191 -0.01932 -0.02133 1.12098 A29 2.61371 0.00001 0.00085 0.02318 0.02391 2.63763 A30 2.14752 -0.00015 -0.00347 0.00046 -0.00305 2.14447 A31 2.11224 0.00000 0.00061 0.00274 0.00331 2.11555 A32 1.71805 0.00005 0.00014 0.00555 0.00574 1.72378 A33 1.99680 0.00010 0.00028 0.02092 0.02131 2.01811 A34 1.84574 -0.00016 -0.00079 -0.01388 -0.01455 1.83120 A35 1.76720 -0.00016 -0.00158 -0.01274 -0.01436 1.75283 A36 1.72776 -0.00001 -0.00029 -0.01281 -0.01316 1.71460 A37 1.12806 -0.00008 -0.00133 -0.02091 -0.02237 1.10568 A38 1.43814 0.00003 -0.00067 -0.00746 -0.00836 1.42977 A39 2.16506 -0.00009 -0.00181 -0.00247 -0.00450 2.16056 A40 2.44189 0.00001 0.00655 0.01450 0.02109 2.46298 A41 2.10636 -0.00031 0.00075 0.00003 0.00063 2.10698 A42 2.00811 -0.00009 0.00267 0.01833 0.02106 2.02918 A43 1.77498 -0.00004 -0.00004 0.00795 0.00787 1.78285 A44 2.08116 -0.00031 -0.01087 -0.00543 -0.01637 2.06479 A45 2.54216 -0.00020 -0.00108 -0.00420 -0.00580 2.53636 A46 2.00500 -0.00015 0.00114 -0.00316 -0.00184 2.00316 A47 1.98884 0.00001 0.00336 0.00680 0.01024 1.99908 A48 1.71281 -0.00003 0.00108 -0.00282 -0.00180 1.71101 A49 2.11130 -0.00093 -0.00093 0.00401 0.00307 2.11437 A50 2.09880 0.00084 -0.00092 -0.00377 -0.00469 2.09411 A51 2.07300 0.00009 0.00188 -0.00023 0.00164 2.07465 A52 2.13512 -0.00034 0.00038 -0.00047 -0.00010 2.13502 A53 2.03274 -0.00019 0.00408 -0.00156 0.00251 2.03526 A54 2.11532 0.00053 -0.00445 0.00204 -0.00242 2.11291 A55 2.13443 -0.00029 0.00041 -0.00037 0.00004 2.13447 A56 2.03277 -0.00006 0.00461 -0.00121 0.00340 2.03617 A57 2.11599 0.00036 -0.00502 0.00157 -0.00345 2.11254 A58 2.07414 0.00028 -0.00197 0.00083 -0.00114 2.07300 A59 2.09072 -0.00016 0.00125 -0.00039 0.00086 2.09158 A60 2.11832 -0.00012 0.00073 -0.00045 0.00028 2.11860 A61 2.07429 0.00026 -0.00176 0.00063 -0.00113 2.07316 A62 2.09126 -0.00017 0.00076 -0.00030 0.00046 2.09172 A63 2.11763 -0.00009 0.00100 -0.00033 0.00067 2.11830 A64 2.07539 0.00000 0.00107 -0.00040 0.00068 2.07607 A65 2.10441 -0.00004 -0.00084 0.00009 -0.00074 2.10366 A66 2.10339 0.00003 -0.00024 0.00030 0.00006 2.10346 D1 -0.82415 -0.00004 -0.00653 0.00187 -0.00453 -0.82868 D2 0.33973 -0.00005 -0.00307 -0.00235 -0.00543 0.33431 D3 2.55984 0.00016 0.02382 -0.00392 0.01953 2.57938 D4 -2.55946 0.00015 0.02729 -0.00813 0.01863 -2.54083 D5 0.62440 -0.00045 -0.00705 -0.01468 -0.02181 0.60259 D6 -0.82721 -0.00027 -0.00516 -0.02165 -0.02660 -0.85380 D7 -1.88907 -0.00026 -0.01250 0.00052 -0.01248 -1.90156 D8 2.94251 -0.00008 -0.01061 -0.00645 -0.01727 2.92524 D9 -0.68187 0.00019 0.00327 0.00582 0.00892 -0.67295 D10 0.37384 0.00018 0.00358 -0.00035 0.00317 0.37700 D11 2.32928 0.00010 -0.01326 0.00873 -0.00473 2.32455 D12 -2.89819 0.00008 -0.01295 0.00257 -0.01049 -2.90868 D13 1.32601 -0.00007 0.00802 0.02048 0.02832 1.35433 D14 -0.14547 0.00021 0.00383 0.01282 0.01684 -0.12863 D15 -2.62701 -0.00020 -0.00929 0.00609 -0.00389 -2.63090 D16 2.18470 0.00008 -0.01348 -0.00158 -0.01538 2.16932 D17 -0.96041 -0.00016 -0.02953 0.00796 -0.02151 -0.98192 D18 2.19503 -0.00020 -0.03148 0.00790 -0.02352 2.17151 D19 -2.83093 -0.00006 0.00454 -0.01370 -0.00927 -2.84020 D20 0.32451 -0.00010 0.00258 -0.01376 -0.01128 0.31323 D21 2.46835 0.00007 0.00684 0.00119 0.00775 2.47610 D22 -0.65940 0.00003 0.00488 0.00113 0.00574 -0.65366 D23 1.51629 0.00015 0.01687 0.01596 0.03316 1.54945 D24 -1.61146 0.00011 0.01492 0.01591 0.03115 -1.58031 D25 -0.50156 -0.00011 -0.00051 -0.00225 -0.00283 -0.50439 D26 0.49271 -0.00002 -0.00155 -0.00179 -0.00343 0.48928 D27 0.28189 0.00011 0.00264 -0.01316 -0.01047 0.27142 D28 -0.92152 -0.00015 -0.00476 -0.01519 -0.01997 -0.94149 D29 0.11441 -0.00056 -0.02837 -0.00410 -0.03287 0.08153 D30 -1.02066 -0.00010 -0.01047 0.00525 -0.00480 -1.02546 D31 1.44328 0.00007 0.01048 0.01403 0.02412 1.46741 D32 0.15572 0.00033 0.02399 0.01134 0.03477 0.19048 D33 -0.76750 -0.00025 -0.00227 -0.00821 -0.01047 -0.77796 D34 0.27516 -0.00022 -0.00129 -0.00811 -0.00936 0.26580 D35 0.27044 -0.00009 -0.00421 -0.00447 -0.00863 0.26181 D36 1.31309 -0.00006 -0.00322 -0.00438 -0.00752 1.30557 D37 1.63833 0.00014 0.00586 0.00382 0.00956 1.64790 D38 0.52920 0.00004 -0.00136 0.01024 0.00879 0.53799 D39 0.97982 0.00013 0.00860 0.00445 0.01301 0.99283 D40 -0.12931 0.00002 0.00138 0.01087 0.01224 -0.11708 D41 -1.99050 0.00016 -0.00551 -0.01497 -0.02046 -2.01097 D42 0.00221 0.00017 0.00789 0.01784 0.02577 0.02798 D43 -1.27396 0.00024 -0.00767 -0.01387 -0.02153 -1.29549 D44 0.71876 0.00024 0.00574 0.01894 0.02471 0.74346 D45 -0.25114 0.00005 0.00325 0.00448 0.00770 -0.24344 D46 -1.43169 0.00011 -0.00145 -0.00254 -0.00410 -1.43579 D47 0.68445 -0.00005 0.00070 0.00124 0.00185 0.68631 D48 -0.49610 0.00002 -0.00400 -0.00578 -0.00994 -0.50605 D49 0.59914 0.00010 0.00066 -0.00128 -0.00060 0.59854 D50 -0.57728 0.00006 -0.00252 -0.00685 -0.00933 -0.58661 D51 -0.27236 0.00010 0.00390 0.00410 0.00799 -0.26437 D52 -1.44879 0.00005 0.00073 -0.00147 -0.00074 -1.44953 D53 -1.48571 0.00030 0.00119 0.02100 0.02241 -1.46330 D54 0.00902 -0.00004 -0.00204 0.02872 0.02681 0.03582 D55 -0.72607 0.00045 0.00640 0.01592 0.02238 -0.70369 D56 0.76865 0.00010 0.00317 0.02364 0.02678 0.79543 D57 1.91633 0.00006 0.00915 0.00930 0.01880 1.93513 D58 1.10749 0.00030 0.01287 0.02637 0.03943 1.14691 D59 0.75439 -0.00025 -0.00140 -0.00646 -0.00776 0.74662 D60 -0.05446 -0.00001 0.00233 0.01061 0.01286 -0.04159 D61 0.25167 -0.00005 -0.00336 -0.00458 -0.00789 0.24379 D62 1.29075 -0.00014 -0.00126 -0.00806 -0.00925 1.28150 D63 -0.82566 0.00003 -0.00231 -0.00754 -0.00966 -0.83532 D64 0.21342 -0.00006 -0.00021 -0.01103 -0.01103 0.20239 D65 -1.08188 0.00054 0.02877 0.00620 0.03541 -1.04647 D66 -0.24433 0.00051 0.02416 -0.00129 0.02318 -0.22116 D67 0.06684 -0.00008 0.00331 0.00225 0.00566 0.07249 D68 0.90438 -0.00011 -0.00130 -0.00524 -0.00657 0.89780 D69 2.25615 0.00015 0.01133 0.02150 0.03244 2.28860 D70 0.62535 -0.00007 0.01008 -0.01096 -0.00119 0.62415 D71 0.42186 0.00036 0.00391 0.02407 0.02771 0.44957 D72 -1.20895 0.00014 0.00266 -0.00840 -0.00592 -1.21487 D73 -0.45821 -0.00006 -0.00291 -0.02343 -0.02631 -0.48452 D74 0.79269 -0.00015 -0.00289 -0.01146 -0.01426 0.77843 D75 -1.34366 -0.00006 -0.00155 -0.01831 -0.02000 -1.36366 D76 -0.09275 -0.00015 -0.00153 -0.00633 -0.00795 -0.10070 D77 -0.97400 0.00020 0.00198 0.00749 0.00963 -0.96438 D78 0.15168 -0.00003 -0.00025 0.00513 0.00503 0.15671 D79 0.09431 0.00014 0.00196 0.00608 0.00814 0.10245 D80 1.21999 -0.00010 -0.00027 0.00373 0.00355 1.22354 D81 1.24100 0.00015 0.00039 0.00862 0.00918 1.25018 D82 0.17565 0.00008 -0.00109 0.00830 0.00733 0.18298 D83 0.09306 0.00014 0.00179 0.00613 0.00801 0.10107 D84 -0.97229 0.00007 0.00030 0.00581 0.00616 -0.96613 D85 -0.48202 -0.00013 -0.00597 -0.02101 -0.02696 -0.50898 D86 0.76833 -0.00020 -0.00448 -0.01037 -0.01486 0.75347 D87 -1.34351 -0.00006 -0.00321 -0.01680 -0.02006 -1.36357 D88 -0.09315 -0.00013 -0.00172 -0.00615 -0.00796 -0.10111 D89 -2.06359 0.00007 -0.00484 -0.00523 -0.00966 -2.07325 D90 0.07885 -0.00009 0.00065 0.00383 0.00459 0.08344 D91 -1.30540 0.00002 -0.00333 -0.01747 -0.02040 -1.32581 D92 0.83703 -0.00014 0.00216 -0.00842 -0.00615 0.83088 D93 0.75478 -0.00052 -0.02478 -0.01694 -0.04169 0.71309 D94 -0.07577 -0.00011 -0.00275 -0.00283 -0.00604 -0.08180 D95 -0.30110 -0.00024 -0.02133 -0.01617 -0.03728 -0.33838 D96 -1.13164 0.00017 0.00070 -0.00206 -0.00162 -1.13327 D97 -3.12766 -0.00004 -0.00216 0.00008 -0.00209 -3.12975 D98 0.01343 -0.00004 -0.00184 -0.00023 -0.00207 0.01135 D99 0.00029 0.00001 -0.00026 0.00011 -0.00015 0.00014 D100 3.14137 0.00000 0.00006 -0.00020 -0.00013 3.14124 D101 3.12854 0.00002 0.00203 0.00016 0.00219 3.13073 D102 -0.01328 0.00002 0.00209 -0.00029 0.00179 -0.01149 D103 0.00049 -0.00001 0.00014 0.00007 0.00021 0.00070 D104 -3.14133 -0.00001 0.00020 -0.00039 -0.00019 -3.14151 D105 -0.00081 0.00000 0.00020 -0.00022 -0.00002 -0.00083 D106 3.14110 0.00000 -0.00011 0.00005 -0.00006 3.14104 D107 3.14131 0.00000 -0.00014 0.00010 -0.00004 3.14127 D108 0.00004 0.00000 -0.00045 0.00037 -0.00008 -0.00004 D109 -0.00072 0.00000 0.00004 -0.00013 -0.00009 -0.00081 D110 3.14065 0.00000 0.00009 -0.00020 -0.00011 3.14054 D111 3.14111 0.00001 -0.00002 0.00035 0.00032 3.14143 D112 -0.00071 0.00001 0.00002 0.00028 0.00030 -0.00041 D113 0.00056 0.00000 -0.00001 0.00015 0.00014 0.00069 D114 -3.14069 -0.00001 0.00033 -0.00006 0.00027 -3.14042 D115 -3.14136 -0.00001 0.00030 -0.00012 0.00018 -3.14118 D116 0.00058 -0.00001 0.00064 -0.00033 0.00031 0.00089 D117 0.00017 0.00000 -0.00010 0.00002 -0.00008 0.00008 D118 3.14142 0.00001 -0.00044 0.00023 -0.00021 3.14120 D119 -3.14120 0.00000 -0.00015 0.00009 -0.00006 -3.14126 D120 0.00005 0.00001 -0.00049 0.00029 -0.00019 -0.00014 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.078089 0.001800 NO RMS Displacement 0.012834 0.001200 NO Predicted change in Energy=-1.968771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 03:55:55 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.622559 -0.237315 -0.043626 2 29 0 -0.920678 0.100529 6.404772 3 29 0 2.321672 0.104373 4.041534 4 29 0 -1.958795 -0.177929 4.156747 5 29 0 0.250458 -1.250414 4.335984 6 29 0 1.588560 -1.349655 2.047987 7 29 0 -0.784969 -0.833410 2.055402 8 29 0 -1.360661 1.562324 2.334124 9 29 0 1.018633 1.023475 2.101389 10 29 0 0.072072 1.291171 4.430685 11 7 0 0.305955 -0.124896 -2.062798 12 6 0 1.344851 -0.111193 -2.936783 13 6 0 -0.960707 -0.048524 -2.548263 14 6 0 1.156708 -0.020635 -4.326200 15 1 0 2.341855 -0.173713 -2.508861 16 6 0 -1.233302 0.043338 -3.923539 17 1 0 -1.764654 -0.062322 -1.817441 18 6 0 -0.155661 0.057587 -4.828447 19 1 0 2.016991 -0.012463 -4.988417 20 1 0 -2.261303 0.101380 -4.267934 21 1 0 -0.334275 0.127489 -5.898908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.639093 0.000000 3 Cu 4.437597 4.012199 0.000000 4 Cu 4.930522 2.491755 4.291313 0.000000 5 Cu 4.510633 2.734317 2.492403 2.462346 0.000000 6 Cu 2.558379 5.232674 2.574078 4.289934 2.652413 7 Cu 2.596610 4.450582 3.804652 2.494629 2.539106 8 Cu 3.581279 4.347482 4.312824 2.590019 3.809808 9 Cu 2.519435 4.809559 2.511339 3.812210 3.279341 10 Cu 4.760122 2.510020 2.573058 2.521452 2.549596 11 N 2.046932 8.558924 6.432616 6.619263 6.497252 12 C 2.984622 9.614682 7.049649 7.825388 7.442356 13 C 2.969104 8.954365 7.363614 6.780124 7.092554 14 C 4.321192 10.930872 8.449363 9.038334 8.795855 15 H 3.006228 9.495904 6.556327 7.932587 7.237757 16 C 4.310072 10.333200 8.722612 8.115807 8.490881 17 H 2.979234 8.267020 7.145170 5.978460 6.583076 18 C 4.856656 11.259321 9.209557 9.167359 9.266208 19 H 5.142563 11.766369 9.035845 9.973379 9.570665 20 H 5.126027 10.756577 9.489517 8.434736 9.064420 21 H 5.944152 12.317676 10.289168 10.190611 10.343769 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.429034 0.000000 8 Cu 4.154443 2.479646 0.000000 9 Cu 2.441191 2.589038 2.450625 0.000000 10 Cu 3.866645 3.300050 2.553784 2.528489 0.000000 11 N 4.477015 4.318758 4.995722 4.378026 6.650208 12 C 5.142093 5.475367 6.156535 5.174656 7.606982 13 C 5.414538 4.673399 5.156792 5.165871 7.181026 14 C 6.525569 6.719788 7.294026 6.513304 8.920779 15 H 4.766043 5.571779 6.338529 4.943539 7.446818 16 C 6.749998 6.059491 6.440644 6.506277 8.547172 17 H 5.276629 4.068572 4.476403 4.927765 6.651661 18 C 7.232426 6.969741 7.417458 7.094683 9.343721 19 H 7.175139 7.624980 8.216331 7.234310 9.705754 20 H 7.537759 6.560333 6.821487 7.223331 9.084394 21 H 8.308574 8.024805 8.419920 8.163204 10.402873 11 12 13 14 15 11 N 0.000000 12 C 1.357698 0.000000 13 C 1.358654 2.338904 0.000000 14 C 2.420256 1.405019 2.765010 0.000000 15 H 2.084765 1.086757 3.305168 2.175023 0.000000 16 C 2.420738 2.764859 1.405038 2.424536 3.850996 17 H 2.086034 3.305199 1.086564 3.850969 4.165799 18 C 2.809841 2.420417 2.420455 1.407367 3.416367 19 H 3.391097 2.161185 3.849979 1.085673 2.505940 20 H 3.391849 3.849870 2.161317 3.420684 4.935491 21 H 3.897350 3.413300 3.413242 2.172184 4.329528 16 17 18 19 20 16 C 0.000000 17 H 2.174660 0.000000 18 C 1.407257 3.416050 0.000000 19 H 3.420743 4.935424 2.179659 0.000000 20 H 1.085708 2.505668 2.179409 4.340029 0.000000 21 H 2.171961 4.329017 1.087509 2.525278 2.524717 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3006551 0.0899936 0.0814287 Leave Link 202 at Wed Jul 30 03:56:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3645.1739167555 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 03:56:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6731 LenP2D= 26063. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 03:56:35 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 03:56:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.76392985459 Leave Link 401 at Wed Jul 30 03:57:13 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08055318893 DIIS: error= 6.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08055318893 IErMin= 1 ErrMin= 6.14D-04 ErrMax= 6.14D-04 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=1.14D-02 OVMax= 1.22D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.47D-04 CP: 1.00D+00 E= -2210.08104473336 Delta-E= -0.000491544428 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08104473336 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.703D-01 0.930D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.702D-01 0.930D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.86D-05 MaxDP=1.93D-03 DE=-4.92D-04 OVMax= 2.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.73D-05 CP: 1.00D+00 1.03D+00 E= -2210.08098052762 Delta-E= 0.000064205740 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08104473336 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.41D-05 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.188D-01 0.713D+00 0.306D+00 Coeff-En: 0.000D+00 0.746D+00 0.254D+00 Coeff: -0.658D-02 0.734D+00 0.272D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=1.31D-03 DE= 6.42D-05 OVMax= 1.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 1.04D+00 4.62D-01 E= -2210.08106975061 Delta-E= -0.000089222997 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08106975061 IErMin= 4 ErrMin= 7.31D-05 ErrMax= 7.31D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.360D+00 0.126D+00 0.527D+00 Coeff: -0.135D-01 0.360D+00 0.126D+00 0.527D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=4.24D-04 DE=-8.92D-05 OVMax= 9.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.05D+00 4.40D-01 8.70D-01 E= -2210.08107137830 Delta-E= -0.000001627680 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08107137830 IErMin= 5 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.759D-01 0.126D-01 0.380D+00 0.535D+00 Coeff: -0.427D-02 0.759D-01 0.126D-01 0.380D+00 0.535D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.49D-04 DE=-1.63D-06 OVMax= 7.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 1.05D+00 4.43D-01 9.19D-01 8.67D-01 E= -2210.08107184340 Delta-E= -0.000000465102 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08107184340 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03-0.266D-01-0.222D-01 0.196D+00 0.420D+00 0.433D+00 Coeff: -0.176D-03-0.266D-01-0.222D-01 0.196D+00 0.420D+00 0.433D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=7.05D-05 DE=-4.65D-07 OVMax= 3.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.05D+00 4.49D-01 9.67D-01 9.59D-01 CP: 7.26D-01 E= -2210.08107199982 Delta-E= -0.000000156427 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08107199982 IErMin= 7 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-03-0.391D-01-0.215D-01 0.743D-01 0.224D+00 0.306D+00 Coeff-Com: 0.455D+00 Coeff: 0.823D-03-0.391D-01-0.215D-01 0.743D-01 0.224D+00 0.306D+00 Coeff: 0.455D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.05D-05 DE=-1.56D-07 OVMax= 1.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.05D+00 4.54D-01 1.00D+00 9.52D-01 CP: 7.87D-01 8.87D-01 E= -2210.08107203049 Delta-E= -0.000000030665 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08107203049 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.212D-01-0.100D-01 0.107D-01 0.674D-01 0.951D-01 Coeff-Com: 0.281D+00 0.577D+00 Coeff: 0.611D-03-0.212D-01-0.100D-01 0.107D-01 0.674D-01 0.951D-01 Coeff: 0.281D+00 0.577D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=2.17D-05 DE=-3.07D-08 OVMax= 1.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.95D-07 CP: 1.00D+00 1.05D+00 4.56D-01 1.02D+00 9.83D-01 CP: 7.83D-01 1.02D+00 9.59D-01 E= -2210.08107203659 Delta-E= -0.000000006102 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08107203659 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.370D-02-0.101D-02-0.121D-01-0.125D-01-0.220D-01 Coeff-Com: 0.433D-01 0.434D+00 0.574D+00 Coeff: 0.202D-03-0.370D-02-0.101D-02-0.121D-01-0.125D-01-0.220D-01 Coeff: 0.433D-01 0.434D+00 0.574D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=1.07D-05 DE=-6.10D-09 OVMax= 8.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.05D+00 4.57D-01 1.02D+00 9.96D-01 CP: 8.04D-01 1.06D+00 1.15D+00 7.55D-01 E= -2210.08107203835 Delta-E= -0.000000001763 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08107203835 IErMin=10 ErrMin= 9.25D-07 ErrMax= 9.25D-07 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04 0.150D-02 0.120D-02-0.105D-01-0.233D-01-0.371D-01 Coeff-Com: -0.303D-01 0.216D+00 0.471D+00 0.411D+00 Coeff: 0.281D-04 0.150D-02 0.120D-02-0.105D-01-0.233D-01-0.371D-01 Coeff: -0.303D-01 0.216D+00 0.471D+00 0.411D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.82D-06 DE=-1.76D-09 OVMax= 2.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.05D+00 4.57D-01 1.02D+00 9.98D-01 CP: 8.16D-01 1.09D+00 1.19D+00 8.52D-01 7.76D-01 E= -2210.08107203898 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08107203898 IErMin=11 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 5.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.187D-02 0.101D-02-0.436D-02-0.132D-01-0.202D-01 Coeff-Com: -0.305D-01 0.415D-01 0.210D+00 0.253D+00 0.561D+00 Coeff: -0.246D-04 0.187D-02 0.101D-02-0.436D-02-0.132D-01-0.202D-01 Coeff: -0.305D-01 0.415D-01 0.210D+00 0.253D+00 0.561D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=1.52D-06 DE=-6.24D-10 OVMax= 1.14D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 1.05D+00 4.57D-01 1.02D+00 9.97D-01 CP: 8.19D-01 1.11D+00 1.21D+00 8.89D-01 7.71D-01 CP: 7.81D-01 E= -2210.08107203894 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08107203898 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04 0.106D-02 0.489D-03-0.105D-02-0.527D-02-0.843D-02 Coeff-Com: -0.163D-01-0.772D-02 0.678D-01 0.109D+00 0.392D+00 0.468D+00 Coeff: -0.217D-04 0.106D-02 0.489D-03-0.105D-02-0.527D-02-0.843D-02 Coeff: -0.163D-01-0.772D-02 0.678D-01 0.109D+00 0.392D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=7.22D-07 DE= 3.73D-11 OVMax= 3.84D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.05D+00 4.57D-01 1.02D+00 9.98D-01 CP: 8.19D-01 1.11D+00 1.22D+00 9.07D-01 7.64D-01 CP: 8.66D-01 7.99D-01 E= -2210.08107203906 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08107203906 IErMin=13 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.399D-03 0.160D-03-0.329D-04-0.134D-02-0.229D-02 Coeff-Com: -0.594D-02-0.119D-01 0.113D-01 0.368D-01 0.157D+00 0.342D+00 Coeff-Com: 0.473D+00 Coeff: -0.105D-04 0.399D-03 0.160D-03-0.329D-04-0.134D-02-0.229D-02 Coeff: -0.594D-02-0.119D-01 0.113D-01 0.368D-01 0.157D+00 0.342D+00 Coeff: 0.473D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=4.93D-07 DE=-1.25D-10 OVMax= 1.65D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.05D+00 4.57D-01 1.02D+00 9.98D-01 CP: 8.19D-01 1.11D+00 1.22D+00 9.06D-01 7.87D-01 CP: 8.48D-01 8.91D-01 7.37D-01 E= -2210.08107203908 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08107203908 IErMin=14 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-05 0.235D-04-0.400D-05 0.264D-03 0.390D-03 0.388D-03 Coeff-Com: -0.623D-04-0.695D-02-0.104D-01-0.147D-02 0.166D-01 0.137D+00 Coeff-Com: 0.371D+00 0.494D+00 Coeff: -0.244D-05 0.235D-04-0.400D-05 0.264D-03 0.390D-03 0.388D-03 Coeff: -0.623D-04-0.695D-02-0.104D-01-0.147D-02 0.166D-01 0.137D+00 Coeff: 0.371D+00 0.494D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=1.62D-07 DE=-1.91D-11 OVMax= 7.97D-07 SCF Done: E(RB+HF-LYP) = -2210.08107204 A.U. after 14 cycles Convg = 0.7059D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521103385213D+03 PE=-1.267412633336D+04 EE= 5.297767959353D+03 Leave Link 502 at Wed Jul 30 04:06:18 2008, MaxMem= 1009254400 cpu: 2109.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6731 LenP2D= 26063. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 04:06:40 2008, MaxMem= 1009254400 cpu: 40.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 04:06:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 04:09:27 2008, MaxMem= 1009254400 cpu: 574.8 (Enter /share/apps//g03/l716.exe) Dipole = 6.29388917D-02 5.58872345D-03-3.93635171D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002878315 -0.000773127 0.001364337 2 29 -0.000349903 0.000420699 -0.002098087 3 29 -0.002160526 0.000758739 0.000283046 4 29 0.001462351 0.000129377 0.000212239 5 29 0.001456436 -0.000599483 -0.000224365 6 29 -0.002196296 0.000678044 -0.000307098 7 29 -0.000964294 0.000258986 -0.000546351 8 29 -0.000814915 -0.000088112 0.001437232 9 29 0.000596618 0.000009877 -0.001756828 10 29 0.000996161 -0.000719197 0.001329329 11 7 -0.000654268 -0.000171918 0.003265937 12 6 0.003746326 0.000014441 -0.002830707 13 6 -0.004255751 0.000190206 -0.002254140 14 6 0.000000315 -0.000075061 0.001330621 15 1 -0.000831411 0.000032828 0.000302653 16 6 0.000222741 -0.000087962 0.001403736 17 1 0.000857204 -0.000016029 -0.000063593 18 6 -0.000167754 0.000086969 -0.001848851 19 1 -0.000166802 -0.000024566 0.000208107 20 1 0.000232054 -0.000014578 0.000146044 21 1 0.000113399 -0.000010134 0.000646738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255751 RMS 0.001305605 Leave Link 716 at Wed Jul 30 04:09:38 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002825225 RMS 0.000390545 Search for a local minimum. Step number 48 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 48 Trust test= 1.31D+00 RLast= 2.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00300 0.00432 0.00900 0.01825 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02142 Eigenvalues --- 0.02178 0.02210 0.02324 0.02417 0.03060 Eigenvalues --- 0.03121 0.03834 0.04917 0.05665 0.06167 Eigenvalues --- 0.06442 0.07104 0.07458 0.07563 0.07735 Eigenvalues --- 0.07922 0.08371 0.09123 0.09156 0.09354 Eigenvalues --- 0.09484 0.10009 0.10457 0.11420 0.11536 Eigenvalues --- 0.12206 0.12618 0.15987 0.16001 0.16010 Eigenvalues --- 0.16136 0.16559 0.19580 0.22025 0.23256 Eigenvalues --- 0.24645 0.33178 0.33638 0.33968 0.34036 Eigenvalues --- 0.36539 0.41027 0.44414 0.45662 0.46019 Eigenvalues --- 0.54731 0.907811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21915425D-04. Quartic linear search produced a step of 0.42983. Iteration 1 RMS(Cart)= 0.01302045 RMS(Int)= 0.00025911 Iteration 2 RMS(Cart)= 0.00022648 RMS(Int)= 0.00013556 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83464 -0.00106 -0.00093 -0.01672 -0.01777 4.81687 R2 4.90688 -0.00009 0.01376 0.02996 0.04388 4.95076 R3 6.76764 0.00046 0.05224 -0.03032 0.02180 6.78943 R4 4.76104 -0.00054 0.00262 -0.00741 -0.00472 4.75632 R5 3.86814 -0.00017 -0.00127 -0.00074 -0.00201 3.86613 R6 7.58196 -0.00071 0.03105 0.01081 0.04173 7.62369 R7 4.70873 -0.00072 -0.02826 -0.04030 -0.06865 4.64009 R8 5.16711 0.00000 0.01995 0.00914 0.02918 5.19629 R9 4.74325 -0.00067 0.01369 0.01646 0.03021 4.77346 R10 4.70996 -0.00025 0.00049 -0.00332 -0.00273 4.70723 R11 4.86430 0.00001 0.00606 0.00775 0.01370 4.87800 R12 4.74574 -0.00048 0.00031 -0.00071 -0.00034 4.74540 R13 4.86238 -0.00076 0.00447 -0.01394 -0.00959 4.85279 R14 4.65316 -0.00004 -0.00185 0.00634 0.00434 4.65750 R15 4.71417 -0.00031 0.00266 -0.00312 -0.00028 4.71388 R16 4.89443 -0.00059 0.00662 -0.01009 -0.00337 4.89105 R17 4.76485 -0.00005 -0.00477 -0.00589 -0.01058 4.75428 R18 5.01233 -0.00050 -0.00127 -0.01426 -0.01567 4.99666 R19 4.79821 -0.00018 -0.00500 -0.00213 -0.00711 4.79110 R20 4.59021 -0.00041 0.00445 -0.00189 0.00278 4.59299 R21 4.61318 -0.00026 0.00599 0.00224 0.00812 4.62130 R22 4.68585 0.00004 0.00797 0.00132 0.00914 4.69499 R23 4.63101 0.00040 0.00704 0.00294 0.01018 4.64119 R24 4.82595 -0.00017 -0.00996 -0.00454 -0.01444 4.81151 R25 4.77815 0.00052 -0.00152 0.01021 0.00866 4.78682 R26 2.56568 0.00264 -0.00122 0.00100 -0.00022 2.56546 R27 2.56748 0.00283 -0.00196 0.00015 -0.00181 2.56567 R28 2.65510 -0.00094 0.00041 -0.00044 -0.00003 2.65507 R29 2.05367 -0.00065 0.00029 -0.00031 -0.00003 2.05365 R30 2.65514 -0.00101 0.00091 0.00009 0.00100 2.65614 R31 2.05331 -0.00068 0.00034 -0.00035 -0.00002 2.05329 R32 2.65954 0.00068 0.00006 0.00035 0.00041 2.65995 R33 2.05162 -0.00026 0.00008 -0.00009 -0.00001 2.05162 R34 2.65933 0.00083 -0.00047 -0.00007 -0.00054 2.65879 R35 2.05169 -0.00027 0.00009 -0.00011 -0.00002 2.05167 R36 2.05509 -0.00066 0.00035 -0.00024 0.00011 2.05520 A1 1.45531 -0.00005 -0.00180 -0.00290 -0.00477 1.45054 A2 2.66540 0.00010 -0.00097 0.00006 -0.00211 2.66329 A3 1.06084 0.00017 -0.00930 0.01547 0.00612 1.06696 A4 2.38354 -0.00014 -0.00106 -0.02441 -0.02540 2.35814 A5 2.14323 -0.00007 0.00131 -0.00458 -0.00314 2.14010 A6 2.56198 -0.00018 0.00406 0.00735 0.01134 2.57331 A7 1.37494 0.00000 -0.00374 -0.00186 -0.00580 1.36914 A8 1.01209 0.00015 -0.00265 0.00065 -0.00209 1.00999 A9 1.79823 -0.00003 -0.00230 -0.00600 -0.00834 1.78989 A10 1.60689 0.00016 -0.00471 0.00452 -0.00024 1.60665 A11 1.42935 0.00022 -0.00309 0.00914 0.00595 1.43529 A12 1.05446 0.00021 0.00066 0.00572 0.00628 1.06074 A13 1.69982 0.00013 0.00171 -0.00264 -0.00099 1.69883 A14 2.20592 0.00009 0.00735 0.01070 0.01820 2.22412 A15 2.05282 -0.00006 0.00173 0.01129 0.01300 2.06582 A16 1.70790 0.00009 0.00193 -0.00257 -0.00075 1.70715 A17 1.07380 0.00010 0.00216 0.00363 0.00569 1.07949 A18 1.43601 0.00014 -0.00366 0.00878 0.00508 1.44108 A19 2.66207 -0.00018 0.00395 -0.00183 0.00172 2.66378 A20 2.00839 -0.00021 -0.00754 -0.00826 -0.01580 1.99259 A21 2.09468 -0.00026 -0.00046 -0.00761 -0.00800 2.08668 A22 1.71479 -0.00003 -0.00231 0.00898 0.00670 1.72149 A23 1.98902 -0.00009 0.00456 -0.00322 0.00140 1.99042 A24 2.08876 -0.00005 -0.00254 -0.00059 -0.00314 2.08562 A25 2.09264 0.00024 0.00267 0.00834 0.01102 2.10366 A26 1.72732 -0.00004 -0.00612 0.00626 0.00020 1.72752 A27 1.39690 0.00022 -0.00361 0.01043 0.00679 1.40369 A28 1.12098 0.00019 -0.00917 0.01962 0.01048 1.13146 A29 2.63763 -0.00002 0.01028 -0.02066 -0.01051 2.62712 A30 2.14447 -0.00022 -0.00131 -0.01327 -0.01470 2.12976 A31 2.11555 -0.00003 0.00142 -0.00483 -0.00360 2.11194 A32 1.72378 -0.00003 0.00247 -0.00340 -0.00102 1.72276 A33 2.01811 -0.00004 0.00916 -0.01787 -0.00876 2.00935 A34 1.83120 -0.00011 -0.00625 0.01007 0.00382 1.83501 A35 1.75283 -0.00011 -0.00617 0.00425 -0.00197 1.75087 A36 1.71460 0.00009 -0.00566 0.01062 0.00494 1.71954 A37 1.10568 0.00004 -0.00962 0.01879 0.00920 1.11488 A38 1.42977 0.00009 -0.00359 0.00769 0.00409 1.43386 A39 2.16056 -0.00005 -0.00193 -0.00090 -0.00297 2.15759 A40 2.46298 -0.00007 0.00907 -0.01025 -0.00121 2.46177 A41 2.10698 -0.00036 0.00027 -0.01057 -0.01037 2.09661 A42 2.02918 -0.00022 0.00905 -0.02008 -0.01106 2.01811 A43 1.78285 -0.00012 0.00338 -0.00776 -0.00444 1.77841 A44 2.06479 -0.00023 -0.00704 -0.01021 -0.01725 2.04754 A45 2.53636 -0.00005 -0.00249 0.00088 -0.00183 2.53452 A46 2.00316 -0.00007 -0.00079 0.00059 -0.00016 2.00300 A47 1.99908 -0.00005 0.00440 -0.00268 0.00174 2.00082 A48 1.71101 -0.00007 -0.00077 0.00773 0.00696 1.71797 A49 2.11437 -0.00091 0.00132 -0.00470 -0.00338 2.11099 A50 2.09411 0.00115 -0.00202 0.00445 0.00243 2.09654 A51 2.07465 -0.00023 0.00071 0.00027 0.00098 2.07563 A52 2.13502 -0.00046 -0.00004 -0.00040 -0.00044 2.13458 A53 2.03526 -0.00039 0.00108 -0.00046 0.00062 2.03588 A54 2.11291 0.00085 -0.00104 0.00086 -0.00018 2.11272 A55 2.13447 -0.00043 0.00002 -0.00032 -0.00030 2.13417 A56 2.03617 -0.00033 0.00146 -0.00016 0.00130 2.03747 A57 2.11254 0.00076 -0.00148 0.00048 -0.00100 2.11154 A58 2.07300 0.00057 -0.00049 0.00026 -0.00023 2.07278 A59 2.09158 -0.00035 0.00037 0.00001 0.00038 2.09196 A60 2.11860 -0.00022 0.00012 -0.00027 -0.00015 2.11845 A61 2.07316 0.00050 -0.00049 0.00024 -0.00025 2.07291 A62 2.09172 -0.00032 0.00020 -0.00024 -0.00004 2.09168 A63 2.11830 -0.00018 0.00029 0.00000 0.00029 2.11859 A64 2.07607 0.00005 0.00029 -0.00006 0.00023 2.07630 A65 2.10366 -0.00003 -0.00032 -0.00013 -0.00045 2.10321 A66 2.10346 -0.00002 0.00003 0.00019 0.00022 2.10368 D1 -0.82868 -0.00009 -0.00195 -0.00699 -0.00892 -0.83760 D2 0.33431 -0.00002 -0.00233 -0.00402 -0.00642 0.32789 D3 2.57938 0.00011 0.00840 0.04482 0.05295 2.63232 D4 -2.54083 0.00019 0.00801 0.04779 0.05546 -2.48537 D5 0.60259 -0.00047 -0.00937 -0.01789 -0.02711 0.57547 D6 -0.85380 -0.00017 -0.01143 0.00993 -0.00150 -0.85530 D7 -1.90156 -0.00029 -0.00537 -0.03305 -0.03840 -1.93996 D8 2.92524 0.00000 -0.00742 -0.00524 -0.01278 2.91246 D9 -0.67295 0.00009 0.00384 0.00727 0.01109 -0.66186 D10 0.37700 0.00014 0.00136 0.00906 0.01042 0.38743 D11 2.32455 0.00002 -0.00203 -0.01982 -0.02195 2.30260 D12 -2.90868 0.00007 -0.00451 -0.01804 -0.02262 -2.93130 D13 1.35433 -0.00012 0.01217 -0.01532 -0.00315 1.35119 D14 -0.12863 0.00030 0.00724 -0.00071 0.00674 -0.12189 D15 -2.63090 -0.00024 -0.00167 -0.03390 -0.03598 -2.66688 D16 2.16932 0.00018 -0.00661 -0.01930 -0.02609 2.14323 D17 -0.98192 -0.00014 -0.00924 -0.05094 -0.06013 -1.04205 D18 2.17151 -0.00017 -0.01011 -0.05403 -0.06408 2.10743 D19 -2.84020 -0.00006 -0.00398 0.01151 0.00731 -2.83289 D20 0.31323 -0.00009 -0.00485 0.00842 0.00336 0.31658 D21 2.47610 0.00009 0.00333 0.01014 0.01333 2.48943 D22 -0.65366 0.00005 0.00247 0.00705 0.00938 -0.64428 D23 1.54945 0.00010 0.01425 0.00972 0.02427 1.57371 D24 -1.58031 0.00007 0.01339 0.00663 0.02031 -1.56000 D25 -0.50439 0.00000 -0.00122 -0.00130 -0.00247 -0.50686 D26 0.48928 0.00003 -0.00147 0.00016 -0.00131 0.48796 D27 0.27142 0.00005 -0.00450 0.01818 0.01385 0.28527 D28 -0.94149 -0.00009 -0.00858 0.00606 -0.00271 -0.94420 D29 0.08153 -0.00047 -0.01413 -0.02896 -0.04319 0.03834 D30 -1.02546 -0.00010 -0.00206 -0.01710 -0.01892 -1.04438 D31 1.46741 0.00001 0.01037 -0.00313 0.00704 1.47444 D32 0.19048 0.00022 0.01494 0.01037 0.02498 0.21546 D33 -0.77796 -0.00020 -0.00450 -0.00711 -0.01159 -0.78956 D34 0.26580 -0.00022 -0.00402 -0.00201 -0.00608 0.25973 D35 0.26181 0.00003 -0.00371 -0.00645 -0.01009 0.25171 D36 1.30557 0.00000 -0.00323 -0.00135 -0.00458 1.30100 D37 1.64790 0.00017 0.00411 0.00493 0.00904 1.65694 D38 0.53799 -0.00001 0.00378 -0.01019 -0.00649 0.53151 D39 0.99283 0.00021 0.00559 0.00396 0.00964 1.00247 D40 -0.11708 0.00003 0.00526 -0.01116 -0.00589 -0.12296 D41 -2.01097 0.00020 -0.00880 0.01530 0.00650 -2.00446 D42 0.02798 0.00005 0.01108 -0.00970 0.00137 0.02936 D43 -1.29549 0.00033 -0.00925 0.01614 0.00686 -1.28862 D44 0.74346 0.00017 0.01062 -0.00887 0.00173 0.74520 D45 -0.24344 -0.00006 0.00331 0.00417 0.00752 -0.23592 D46 -1.43579 0.00011 -0.00176 0.00616 0.00440 -1.43139 D47 0.68631 -0.00016 0.00080 0.00432 0.00511 0.69141 D48 -0.50605 0.00001 -0.00427 0.00631 0.00199 -0.50406 D49 0.59854 0.00003 -0.00026 0.01220 0.01189 0.61043 D50 -0.58661 0.00002 -0.00401 0.01070 0.00667 -0.57994 D51 -0.26437 -0.00001 0.00344 0.00661 0.01001 -0.25436 D52 -1.44953 -0.00002 -0.00032 0.00512 0.00479 -1.44474 D53 -1.46330 0.00046 0.00963 0.00296 0.01227 -1.45102 D54 0.03582 -0.00004 0.01152 -0.03241 -0.02101 0.01481 D55 -0.70369 0.00042 0.00962 0.01832 0.02778 -0.67591 D56 0.79543 -0.00008 0.01151 -0.01705 -0.00551 0.78992 D57 1.93513 0.00004 0.00808 -0.00226 0.00613 1.94126 D58 1.14691 0.00021 0.01695 -0.00743 0.00973 1.15665 D59 0.74662 -0.00013 -0.00334 -0.00843 -0.01173 0.73489 D60 -0.04159 0.00003 0.00553 -0.01360 -0.00812 -0.04972 D61 0.24379 0.00006 -0.00339 -0.00438 -0.00778 0.23600 D62 1.28150 -0.00005 -0.00398 -0.00056 -0.00455 1.27695 D63 -0.83532 0.00012 -0.00415 0.00095 -0.00323 -0.83855 D64 0.20239 0.00001 -0.00474 0.00477 0.00001 0.20240 D65 -1.04647 0.00038 0.01522 0.02844 0.04382 -1.00265 D66 -0.22116 0.00045 0.00996 0.03205 0.04211 -0.17905 D67 0.07249 -0.00007 0.00243 -0.00169 0.00089 0.07338 D68 0.89780 0.00000 -0.00283 0.00193 -0.00082 0.89698 D69 2.28860 0.00003 0.01394 -0.00384 0.00987 2.29847 D70 0.62415 -0.00007 -0.00051 0.02009 0.01934 0.64350 D71 0.44957 0.00030 0.01191 -0.00843 0.00344 0.45302 D72 -1.21487 0.00019 -0.00255 0.01550 0.01291 -1.20195 D73 -0.48452 0.00003 -0.01131 0.02104 0.00969 -0.47484 D74 0.77843 -0.00014 -0.00613 0.00816 0.00199 0.78042 D75 -1.36366 0.00000 -0.00860 0.01575 0.00708 -1.35658 D76 -0.10070 -0.00017 -0.00342 0.00286 -0.00062 -0.10132 D77 -0.96438 0.00017 0.00414 -0.00143 0.00270 -0.96168 D78 0.15671 -0.00006 0.00216 -0.00806 -0.00585 0.15086 D79 0.10245 0.00015 0.00350 -0.00308 0.00048 0.10293 D80 1.22354 -0.00008 0.00153 -0.00971 -0.00807 1.21546 D81 1.25018 0.00010 0.00395 -0.00700 -0.00310 1.24709 D82 0.18298 0.00002 0.00315 -0.00844 -0.00531 0.17767 D83 0.10107 0.00016 0.00344 -0.00288 0.00062 0.10169 D84 -0.96613 0.00009 0.00265 -0.00433 -0.00159 -0.96772 D85 -0.50898 -0.00011 -0.01159 0.01772 0.00615 -0.50283 D86 0.75347 -0.00021 -0.00639 0.00700 0.00067 0.75415 D87 -1.36357 -0.00005 -0.00862 0.01383 0.00510 -1.35846 D88 -0.10111 -0.00015 -0.00342 0.00311 -0.00038 -0.10149 D89 -2.07325 0.00000 -0.00415 -0.00050 -0.00451 -2.07776 D90 0.08344 -0.00004 0.00197 -0.00784 -0.00581 0.07763 D91 -1.32581 -0.00001 -0.00877 0.01315 0.00453 -1.32128 D92 0.83088 -0.00005 -0.00264 0.00580 0.00322 0.83411 D93 0.71309 -0.00051 -0.01792 -0.01124 -0.02916 0.68393 D94 -0.08180 -0.00025 -0.00259 -0.00121 -0.00403 -0.08583 D95 -0.33838 -0.00012 -0.01602 -0.00012 -0.01597 -0.35434 D96 -1.13327 0.00014 -0.00070 0.00992 0.00916 -1.12410 D97 -3.12975 -0.00004 -0.00090 -0.00308 -0.00398 -3.13373 D98 0.01135 -0.00004 -0.00089 -0.00299 -0.00388 0.00748 D99 0.00014 0.00001 -0.00006 0.00000 -0.00006 0.00008 D100 3.14124 0.00001 -0.00006 0.00009 0.00004 3.14128 D101 3.13073 0.00002 0.00094 0.00261 0.00356 3.13428 D102 -0.01149 0.00002 0.00077 0.00304 0.00381 -0.00768 D103 0.00070 -0.00001 0.00009 -0.00037 -0.00029 0.00041 D104 -3.14151 -0.00001 -0.00008 0.00005 -0.00003 -3.14155 D105 -0.00083 0.00000 -0.00001 0.00031 0.00030 -0.00053 D106 3.14104 0.00000 -0.00003 0.00017 0.00014 3.14118 D107 3.14127 0.00000 -0.00002 0.00021 0.00020 3.14147 D108 -0.00004 0.00001 -0.00004 0.00008 0.00004 0.00000 D109 -0.00081 0.00001 -0.00004 0.00042 0.00038 -0.00043 D110 3.14054 0.00001 -0.00005 0.00044 0.00039 3.14093 D111 3.14143 0.00000 0.00014 -0.00002 0.00012 3.14155 D112 -0.00041 0.00000 0.00013 -0.00001 0.00013 -0.00028 D113 0.00069 0.00000 0.00006 -0.00025 -0.00019 0.00050 D114 -3.14042 -0.00001 0.00012 -0.00032 -0.00020 -3.14063 D115 -3.14118 -0.00001 0.00008 -0.00011 -0.00003 -3.14122 D116 0.00089 -0.00002 0.00013 -0.00018 -0.00005 0.00084 D117 0.00008 0.00000 -0.00004 -0.00009 -0.00013 -0.00005 D118 3.14120 0.00001 -0.00009 -0.00003 -0.00012 3.14108 D119 -3.14126 0.00000 -0.00003 -0.00011 -0.00014 -3.14140 D120 -0.00014 0.00001 -0.00008 -0.00004 -0.00013 -0.00027 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.091730 0.001800 NO RMS Displacement 0.013054 0.001200 NO Predicted change in Energy=-1.455074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 04:09:49 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.653963 -0.212650 -0.046519 2 29 0 -0.969219 0.077816 6.389888 3 29 0 2.317063 0.093188 4.049896 4 29 0 -1.955782 -0.167973 4.154845 5 29 0 0.245679 -1.263796 4.319795 6 29 0 1.580666 -1.348064 2.038987 7 29 0 -0.793511 -0.827921 2.048660 8 29 0 -1.345551 1.576524 2.342856 9 29 0 1.038319 1.035610 2.105013 10 29 0 0.076787 1.287972 4.434871 11 7 0 0.317249 -0.111920 -2.061973 12 6 0 1.350243 -0.102024 -2.942799 13 6 0 -0.952417 -0.044436 -2.538137 14 6 0 1.152044 -0.024238 -4.331574 15 1 0 2.350506 -0.157238 -2.521567 16 6 0 -1.235400 0.034919 -3.912636 17 1 0 -1.751725 -0.054827 -1.802200 18 6 0 -0.164394 0.045151 -4.825001 19 1 0 2.007372 -0.018762 -5.000198 20 1 0 -2.266067 0.086577 -4.249967 21 1 0 -0.350518 0.105287 -5.894835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.644277 0.000000 3 Cu 4.431711 4.034284 0.000000 4 Cu 4.946133 2.455429 4.282106 0.000000 5 Cu 4.509579 2.749761 2.490960 2.464644 0.000000 6 Cu 2.548976 5.240743 2.581326 4.286716 2.644121 7 Cu 2.619831 4.438185 3.811700 2.494478 2.535342 8 Cu 3.592814 4.331999 4.304534 2.588235 3.808900 9 Cu 2.516937 4.827808 2.511158 3.822966 3.289499 10 Cu 4.761077 2.526004 2.567986 2.515855 2.559939 11 N 2.045868 8.551313 6.433994 6.619565 6.485284 12 C 2.980853 9.618279 7.061915 7.830116 7.437409 13 C 2.969328 8.928877 7.355992 6.768900 7.067779 14 C 4.318018 10.929772 8.462866 9.038725 8.786591 15 H 3.001199 9.512616 6.576319 7.944729 7.242859 16 C 4.310202 10.306051 8.719249 8.102121 8.464820 17 H 2.982391 8.230444 7.129094 5.961613 6.552103 18 C 4.854900 11.243778 9.215408 9.159265 9.247097 19 H 5.138896 11.772998 9.056084 9.977158 9.566397 20 H 5.126898 10.718601 9.481185 8.414389 9.031789 21 H 5.942462 12.300323 10.296301 10.180747 10.323202 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430506 0.000000 8 Cu 4.148288 2.484483 0.000000 9 Cu 2.445485 2.613718 2.456012 0.000000 10 Cu 3.866600 3.305816 2.546141 2.533075 0.000000 11 N 4.465663 4.317841 5.001826 4.381842 6.650300 12 C 5.140419 5.480627 6.166277 5.183813 7.614709 13 C 5.391291 4.655943 5.158115 5.166079 7.173381 14 C 6.520758 6.718518 7.304001 6.524252 8.929089 15 H 4.775916 5.587633 6.350542 4.954792 7.459924 16 C 6.727903 6.039604 6.443590 6.510244 8.542414 17 H 5.247095 4.042892 4.473005 4.923384 6.636838 18 C 7.218075 6.957389 7.424177 7.103001 9.346015 19 H 7.176298 7.627981 8.228455 7.248089 9.718809 20 H 7.510426 6.532797 6.821481 7.225331 9.075170 21 H 8.293807 8.010383 8.426991 8.172633 10.405967 11 12 13 14 15 11 N 0.000000 12 C 1.357582 0.000000 13 C 1.357695 2.338656 0.000000 14 C 2.419847 1.405001 2.765065 0.000000 15 H 2.085046 1.086744 3.304890 2.174885 0.000000 16 C 2.420172 2.764938 1.405569 2.424644 3.851067 17 H 2.085999 3.305359 1.086556 3.851044 4.166086 18 C 2.809088 2.420427 2.420486 1.407584 3.416356 19 H 3.390924 2.161398 3.850034 1.085668 2.506098 20 H 3.391201 3.849930 2.161760 3.420881 4.935541 21 H 3.896655 3.413221 3.413520 2.172154 4.329363 16 17 18 19 20 16 C 0.000000 17 H 2.174531 0.000000 18 C 1.406971 3.415690 0.000000 19 H 3.420708 4.935515 2.179758 0.000000 20 H 1.085696 2.505216 2.179315 4.340073 0.000000 21 H 2.171884 4.328819 1.087568 2.524957 2.524930 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.2995227 0.0900204 0.0815036 Leave Link 202 at Wed Jul 30 04:10:02 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.9031486408 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 04:10:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6733 LenP2D= 26069. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 04:10:35 2008, MaxMem= 1009254400 cpu: 40.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 04:10:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.99450478284 Leave Link 401 at Wed Jul 30 04:11:12 2008, MaxMem= 1009254400 cpu: 51.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08065062184 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08065062184 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.53D-04 MaxDP=1.15D-02 OVMax= 1.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 1.00D+00 E= -2210.08092711123 Delta-E= -0.000276489386 Rises=F Damp=T DIIS: error= 6.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08092711123 IErMin= 2 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D-01 BMatC= 8.36D-05 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: -0.856D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.850D+00 0.185D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=5.77D-03 DE=-2.76D-04 OVMax= 3.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 2.04D+00 E= -2210.08114331108 Delta-E= -0.000216199853 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08114331108 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 8.36D-05 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.742D+00 0.144D+01 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.263D+00 0.509D+00 0.754D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=4.31D-03 DE=-2.16D-04 OVMax= 7.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 2.13D+00 -6.74D-01 E= -2210.08083292478 Delta-E= 0.000310386302 Rises=F Damp=F DIIS: error= 6.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.08114331108 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 6.99D-04 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 8.36D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.308D+00 0.584D+00 0.520D+00 0.204D+00 Coeff-En: 0.000D+00 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.844D-01 0.160D+00 0.668D+00 0.257D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.42D-03 DE= 3.10D-04 OVMax= 4.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 2.11D+00 2.34D-01 3.48D-01 E= -2210.08123358313 Delta-E= -0.000400658351 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08123358313 IErMin= 5 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 8.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.744D-01 0.134D+00 0.450D+00 0.155D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.000D+00 0.829D+00 Coeff: -0.743D-01 0.134D+00 0.450D+00 0.155D+00 0.335D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=6.28D-04 DE=-4.01D-04 OVMax= 3.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.13D-06 CP: 1.00D+00 2.09D+00 4.53D-01 2.85D-01 6.40D-01 E= -2210.08124691764 Delta-E= -0.000013334508 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08124691764 IErMin= 6 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01-0.101D+00 0.198D+00 0.637D-01 0.277D+00 0.513D+00 Coeff: 0.506D-01-0.101D+00 0.198D+00 0.637D-01 0.277D+00 0.513D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=1.11D-04 DE=-1.33D-05 OVMax= 4.67D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 2.09D+00 4.58D-01 3.16D-01 6.86D-01 CP: 7.51D-01 E= -2210.08124719694 Delta-E= -0.000000279297 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08124719694 IErMin= 7 ErrMin= 8.86D-06 ErrMax= 8.86D-06 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-01-0.930D-01 0.747D-01 0.229D-01 0.144D+00 0.306D+00 Coeff-Com: 0.498D+00 Coeff: 0.475D-01-0.930D-01 0.747D-01 0.229D-01 0.144D+00 0.306D+00 Coeff: 0.498D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=4.22D-05 DE=-2.79D-07 OVMax= 1.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 2.09D+00 4.62D-01 3.23D-01 7.28D-01 CP: 7.71D-01 8.88D-01 E= -2210.08124723185 Delta-E= -0.000000034916 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08124723185 IErMin= 8 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01-0.471D-01 0.100D-01 0.263D-02 0.429D-01 0.112D+00 Coeff-Com: 0.317D+00 0.538D+00 Coeff: 0.244D-01-0.471D-01 0.100D-01 0.263D-02 0.429D-01 0.112D+00 Coeff: 0.317D+00 0.538D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=2.30D-05 DE=-3.49D-08 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 2.09D+00 4.65D-01 3.27D-01 7.41D-01 CP: 7.87D-01 9.76D-01 9.42D-01 E= -2210.08124723861 Delta-E= -0.000000006756 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08124723861 IErMin= 9 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 3.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.537D-02-0.142D-01-0.387D-02-0.161D-01-0.155D-01 Coeff-Com: 0.592D-01 0.407D+00 0.585D+00 Coeff: 0.295D-02-0.537D-02-0.142D-01-0.387D-02-0.161D-01-0.155D-01 Coeff: 0.592D-01 0.407D+00 0.585D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=8.29D-06 DE=-6.76D-09 OVMax= 8.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 2.09D+00 4.66D-01 3.28D-01 7.52D-01 CP: 8.19D-01 9.98D-01 1.13D+00 8.68D-01 E= -2210.08124724104 Delta-E= -0.000000002429 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08124724104 IErMin=10 ErrMin= 7.99D-07 ErrMax= 7.99D-07 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.412D-02-0.988D-02-0.250D-02-0.167D-01-0.285D-01 Coeff-Com: -0.200D-01 0.171D+00 0.428D+00 0.476D+00 Coeff: -0.202D-02 0.412D-02-0.988D-02-0.250D-02-0.167D-01-0.285D-01 Coeff: -0.200D-01 0.171D+00 0.428D+00 0.476D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=4.71D-06 DE=-2.43D-09 OVMax= 2.76D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 2.09D+00 4.66D-01 3.29D-01 7.53D-01 CP: 8.25D-01 1.02D+00 1.13D+00 9.35D-01 7.51D-01 E= -2210.08124724136 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08124724136 IErMin=11 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 6.10D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.357D-02-0.374D-02-0.920D-03-0.752D-02-0.171D-01 Coeff-Com: -0.222D-01 0.334D-01 0.169D+00 0.328D+00 0.519D+00 Coeff: -0.180D-02 0.357D-02-0.374D-02-0.920D-03-0.752D-02-0.171D-01 Coeff: -0.222D-01 0.334D-01 0.169D+00 0.328D+00 0.519D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=2.36D-06 DE=-3.19D-10 OVMax= 1.04D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 2.09D+00 4.67D-01 3.29D-01 7.53D-01 CP: 8.23D-01 1.04D+00 1.15D+00 9.63D-01 7.69D-01 CP: 7.55D-01 E= -2210.08124724147 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08124724147 IErMin=12 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.199D-02-0.848D-03-0.162D-03-0.254D-02-0.777D-02 Coeff-Com: -0.145D-01-0.840D-02 0.418D-01 0.152D+00 0.376D+00 0.463D+00 Coeff: -0.102D-02 0.199D-02-0.848D-03-0.162D-03-0.254D-02-0.777D-02 Coeff: -0.145D-01-0.840D-02 0.418D-01 0.152D+00 0.376D+00 0.463D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=7.20D-07 DE=-1.10D-10 OVMax= 3.91D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 2.09D+00 4.67D-01 3.29D-01 7.54D-01 CP: 8.23D-01 1.04D+00 1.17D+00 9.76D-01 7.99D-01 CP: 8.02D-01 7.50D-01 E= -2210.08124724152 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08124724152 IErMin=13 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03 0.735D-03 0.440D-04 0.534D-04-0.507D-03-0.232D-02 Coeff-Com: -0.580D-02-0.106D-01 0.265D-02 0.511D-01 0.167D+00 0.291D+00 Coeff-Com: 0.506D+00 Coeff: -0.380D-03 0.735D-03 0.440D-04 0.534D-04-0.507D-03-0.232D-02 Coeff: -0.580D-02-0.106D-01 0.265D-02 0.511D-01 0.167D+00 0.291D+00 Coeff: 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.16D-07 DE=-5.55D-11 OVMax= 1.56D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 2.09D+00 4.67D-01 3.29D-01 7.54D-01 CP: 8.24D-01 1.04D+00 1.17D+00 9.79D-01 8.12D-01 CP: 8.05D-01 8.13D-01 9.24D-01 E= -2210.08124724145 Delta-E= 0.000000000074 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.08124724152 IErMin=14 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-05-0.244D-04 0.279D-03 0.834D-04 0.371D-03 0.429D-03 Coeff-Com: -0.178D-03-0.602D-02-0.943D-02-0.583D-02 0.221D-01 0.957D-01 Coeff-Com: 0.410D+00 0.493D+00 Coeff: 0.942D-05-0.244D-04 0.279D-03 0.834D-04 0.371D-03 0.429D-03 Coeff: -0.178D-03-0.602D-02-0.943D-02-0.583D-02 0.221D-01 0.957D-01 Coeff: 0.410D+00 0.493D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=1.62D-07 DE= 7.37D-11 OVMax= 8.90D-07 SCF Done: E(RB+HF-LYP) = -2210.08124724 A.U. after 14 cycles Convg = 0.8811D-08 -V/T = 2.4529 S**2 = 0.0000 KE= 1.521108331361D+03 PE=-1.267159542877D+04 EE= 5.296502701528D+03 Leave Link 502 at Wed Jul 30 04:20:14 2008, MaxMem= 1009254400 cpu: 2108.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6733 LenP2D= 26069. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 04:20:35 2008, MaxMem= 1009254400 cpu: 39.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 04:20:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 04:23:19 2008, MaxMem= 1009254400 cpu: 567.0 (Enter /share/apps//g03/l716.exe) Dipole = 6.44248994D-02 3.66211952D-03-3.91937800D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002435902 -0.000929300 0.001695114 2 29 0.000525437 0.000769621 -0.000933910 3 29 -0.002131566 0.000697423 0.000230458 4 29 0.000590380 -0.000110666 -0.001006818 5 29 0.001288733 -0.000316412 -0.000081708 6 29 -0.001988547 0.001164175 -0.000238367 7 29 -0.000363017 0.001087661 -0.000854682 8 29 -0.000636427 -0.000369367 0.001056557 9 29 0.000028284 -0.000703572 -0.001622092 10 29 0.001066990 -0.001277797 0.001550323 11 7 -0.000022764 -0.000153631 0.003786710 12 6 0.003787915 0.000022658 -0.003253327 13 6 -0.004993060 0.000254556 -0.002883768 14 6 -0.000093381 -0.000054335 0.001381460 15 1 -0.000851551 0.000028208 0.000352852 16 6 0.000241849 -0.000100687 0.001767355 17 1 0.000938232 -0.000029660 0.000017329 18 6 -0.000000670 0.000070387 -0.002010837 19 1 -0.000154554 -0.000023739 0.000225156 20 1 0.000233138 -0.000019293 0.000139629 21 1 0.000098678 -0.000006227 0.000682565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993060 RMS 0.001386632 Leave Link 716 at Wed Jul 30 04:23:33 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003434752 RMS 0.000418444 Search for a local minimum. Step number 49 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 49 Trust test= 1.20D+00 RLast= 2.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00229 0.00439 0.00912 0.01881 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02142 Eigenvalues --- 0.02178 0.02210 0.02327 0.02439 0.03014 Eigenvalues --- 0.03064 0.03836 0.04934 0.05446 0.06066 Eigenvalues --- 0.06339 0.06917 0.07524 0.07593 0.07753 Eigenvalues --- 0.07936 0.08417 0.09190 0.09216 0.09361 Eigenvalues --- 0.09674 0.10048 0.10481 0.11387 0.11581 Eigenvalues --- 0.12213 0.12627 0.15995 0.16001 0.16021 Eigenvalues --- 0.16136 0.16663 0.19464 0.22025 0.23166 Eigenvalues --- 0.24721 0.33178 0.33637 0.33968 0.34029 Eigenvalues --- 0.36522 0.41030 0.44447 0.45649 0.46064 Eigenvalues --- 0.54806 0.891101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.39080555D-04. Quartic linear search produced a step of 0.32642. Iteration 1 RMS(Cart)= 0.01174103 RMS(Int)= 0.00028405 Iteration 2 RMS(Cart)= 0.00014238 RMS(Int)= 0.00012404 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81687 -0.00111 -0.00580 -0.02079 -0.02633 4.79053 R2 4.95076 -0.00039 0.01432 0.00834 0.02282 4.97358 R3 6.78943 0.00028 0.00712 0.11652 0.12317 6.91260 R4 4.75632 -0.00061 -0.00154 -0.00330 -0.00448 4.75184 R5 3.86613 -0.00007 -0.00066 -0.00314 -0.00380 3.86233 R6 7.62369 -0.00077 0.01362 0.00186 0.01548 7.63917 R7 4.64009 0.00022 -0.02241 -0.01595 -0.03828 4.60181 R8 5.19629 0.00012 0.00953 0.02740 0.03687 5.23317 R9 4.77346 -0.00071 0.00986 -0.00324 0.00675 4.78020 R10 4.70723 -0.00042 -0.00089 -0.01195 -0.01277 4.69446 R11 4.87800 -0.00001 0.00447 0.00958 0.01413 4.89213 R12 4.74540 -0.00036 -0.00011 -0.00885 -0.00897 4.73643 R13 4.85279 -0.00083 -0.00313 -0.00996 -0.01303 4.83976 R14 4.65750 0.00004 0.00142 -0.01063 -0.00894 4.64856 R15 4.71388 -0.00031 -0.00009 0.00212 0.00213 4.71601 R16 4.89105 -0.00064 -0.00110 0.00612 0.00492 4.89598 R17 4.75428 -0.00006 -0.00345 -0.00856 -0.01212 4.74215 R18 4.99666 -0.00042 -0.00511 -0.00322 -0.00840 4.98826 R19 4.79110 0.00006 -0.00232 -0.00897 -0.01167 4.77943 R20 4.59299 -0.00051 0.00091 0.00007 0.00086 4.59385 R21 4.62130 -0.00067 0.00265 0.00160 0.00390 4.62519 R22 4.69499 -0.00031 0.00298 0.00480 0.00789 4.70288 R23 4.64119 0.00021 0.00332 0.01582 0.01948 4.66067 R24 4.81151 0.00012 -0.00471 -0.01244 -0.01726 4.79425 R25 4.78682 0.00044 0.00283 0.00453 0.00735 4.79416 R26 2.56546 0.00285 -0.00007 0.00238 0.00231 2.56777 R27 2.56567 0.00343 -0.00059 0.00215 0.00156 2.56724 R28 2.65507 -0.00099 -0.00001 -0.00105 -0.00106 2.65401 R29 2.05365 -0.00065 -0.00001 -0.00069 -0.00070 2.05295 R30 2.65614 -0.00128 0.00033 -0.00095 -0.00062 2.65552 R31 2.05329 -0.00068 -0.00001 -0.00068 -0.00069 2.05261 R32 2.65995 0.00063 0.00013 0.00039 0.00052 2.66047 R33 2.05162 -0.00026 0.00000 -0.00016 -0.00016 2.05146 R34 2.65879 0.00098 -0.00018 0.00041 0.00024 2.65903 R35 2.05167 -0.00027 -0.00001 -0.00018 -0.00018 2.05149 R36 2.05520 -0.00069 0.00004 -0.00071 -0.00067 2.05453 A1 1.45054 -0.00006 -0.00156 -0.00330 -0.00495 1.44559 A2 2.66329 0.00010 -0.00069 0.00174 0.00072 2.66401 A3 1.06696 0.00005 0.00200 -0.02232 -0.02060 1.04636 A4 2.35814 -0.00011 -0.00829 0.00842 0.00027 2.35840 A5 2.14010 -0.00006 -0.00102 0.00249 0.00150 2.14159 A6 2.57331 -0.00010 0.00370 -0.00244 0.00112 2.57443 A7 1.36914 -0.00003 -0.00189 -0.00521 -0.00721 1.36193 A8 1.00999 0.00001 -0.00068 -0.00133 -0.00204 1.00795 A9 1.78989 0.00006 -0.00272 0.00525 0.00246 1.79235 A10 1.60665 0.00017 -0.00008 -0.00080 -0.00096 1.60569 A11 1.43529 0.00011 0.00194 -0.00450 -0.00272 1.43258 A12 1.06074 0.00011 0.00205 0.00460 0.00665 1.06738 A13 1.69883 0.00006 -0.00032 0.00914 0.00878 1.70761 A14 2.22412 0.00001 0.00594 0.00537 0.01113 2.23525 A15 2.06582 -0.00011 0.00424 -0.00546 -0.00131 2.06451 A16 1.70715 0.00007 -0.00024 0.00648 0.00623 1.71338 A17 1.07949 -0.00004 0.00186 0.00440 0.00624 1.08573 A18 1.44108 0.00008 0.00166 -0.00797 -0.00649 1.43459 A19 2.66378 -0.00014 0.00056 0.00303 0.00350 2.66728 A20 1.99259 -0.00008 -0.00516 -0.00636 -0.01151 1.98109 A21 2.08668 -0.00015 -0.00261 -0.00315 -0.00585 2.08083 A22 1.72149 -0.00004 0.00219 -0.00945 -0.00745 1.71404 A23 1.99042 -0.00016 0.00046 0.00813 0.00858 1.99900 A24 2.08562 0.00006 -0.00102 -0.00432 -0.00535 2.08027 A25 2.10366 0.00026 0.00360 0.00709 0.01059 2.11425 A26 1.72752 0.00000 0.00007 -0.01712 -0.01720 1.71032 A27 1.40369 0.00016 0.00222 -0.00777 -0.00562 1.39808 A28 1.13146 0.00009 0.00342 -0.02344 -0.02018 1.11128 A29 2.62712 0.00010 -0.00343 0.02958 0.02593 2.65305 A30 2.12976 -0.00017 -0.00480 -0.00129 -0.00609 2.12368 A31 2.11194 -0.00002 -0.00118 0.00345 0.00229 2.11424 A32 1.72276 -0.00002 -0.00033 0.00660 0.00636 1.72913 A33 2.00935 0.00003 -0.00286 0.02566 0.02300 2.03234 A34 1.83501 -0.00010 0.00125 -0.01705 -0.01575 1.81926 A35 1.75087 -0.00012 -0.00064 -0.01525 -0.01578 1.73509 A36 1.71954 0.00005 0.00161 -0.01392 -0.01243 1.70711 A37 1.11488 -0.00006 0.00300 -0.02552 -0.02273 1.09215 A38 1.43386 0.00004 0.00133 -0.00766 -0.00651 1.42735 A39 2.15759 0.00002 -0.00097 -0.00423 -0.00520 2.15239 A40 2.46177 0.00002 -0.00039 0.02208 0.02167 2.48344 A41 2.09661 -0.00025 -0.00339 -0.00274 -0.00625 2.09036 A42 2.01811 -0.00009 -0.00361 0.02160 0.01809 2.03620 A43 1.77841 -0.00009 -0.00145 0.00821 0.00685 1.78526 A44 2.04754 -0.00005 -0.00563 -0.00328 -0.00898 2.03855 A45 2.53452 0.00006 -0.00060 -0.00538 -0.00623 2.52829 A46 2.00300 0.00003 -0.00005 -0.00437 -0.00439 1.99860 A47 2.00082 -0.00004 0.00057 0.00705 0.00764 2.00846 A48 1.71797 -0.00016 0.00227 -0.00763 -0.00546 1.71251 A49 2.11099 -0.00066 -0.00110 -0.00258 -0.00369 2.10730 A50 2.09654 0.00109 0.00079 0.00298 0.00377 2.10031 A51 2.07563 -0.00043 0.00032 -0.00039 -0.00007 2.07556 A52 2.13458 -0.00041 -0.00014 -0.00045 -0.00059 2.13399 A53 2.03588 -0.00047 0.00020 -0.00195 -0.00174 2.03414 A54 2.11272 0.00088 -0.00006 0.00240 0.00234 2.11506 A55 2.13417 -0.00041 -0.00010 -0.00039 -0.00049 2.13369 A56 2.03747 -0.00046 0.00042 -0.00172 -0.00130 2.03617 A57 2.11154 0.00087 -0.00033 0.00211 0.00179 2.11333 A58 2.07278 0.00064 -0.00007 0.00087 0.00079 2.07357 A59 2.09196 -0.00041 0.00012 -0.00037 -0.00024 2.09172 A60 2.11845 -0.00023 -0.00005 -0.00050 -0.00055 2.11790 A61 2.07291 0.00055 -0.00008 0.00081 0.00073 2.07364 A62 2.09168 -0.00034 -0.00001 -0.00041 -0.00042 2.09126 A63 2.11859 -0.00022 0.00010 -0.00040 -0.00030 2.11829 A64 2.07630 0.00006 0.00008 -0.00045 -0.00037 2.07593 A65 2.10321 -0.00001 -0.00015 0.00014 -0.00001 2.10320 A66 2.10368 -0.00005 0.00007 0.00031 0.00038 2.10406 D1 -0.83760 -0.00009 -0.00291 -0.00063 -0.00335 -0.84095 D2 0.32789 -0.00002 -0.00209 -0.00392 -0.00601 0.32188 D3 2.63232 0.00009 0.01728 -0.00549 0.01181 2.64413 D4 -2.48537 0.00015 0.01810 -0.00877 0.00915 -2.47622 D5 0.57547 -0.00034 -0.00885 -0.02467 -0.03375 0.54173 D6 -0.85530 -0.00016 -0.00049 -0.03022 -0.03050 -0.88580 D7 -1.93996 -0.00019 -0.01253 -0.00358 -0.01642 -1.95637 D8 2.91246 -0.00001 -0.00417 -0.00913 -0.01317 2.89928 D9 -0.66186 0.00004 0.00362 0.00757 0.01099 -0.65086 D10 0.38743 0.00005 0.00340 0.00208 0.00546 0.39289 D11 2.30260 -0.00001 -0.00717 0.01044 0.00312 2.30572 D12 -2.93130 0.00001 -0.00738 0.00495 -0.00241 -2.93372 D13 1.35119 0.00003 -0.00103 0.02701 0.02578 1.37697 D14 -0.12189 0.00036 0.00220 0.02313 0.02545 -0.09644 D15 -2.66688 -0.00016 -0.01175 0.00674 -0.00522 -2.67210 D16 2.14323 0.00017 -0.00852 0.00286 -0.00555 2.13768 D17 -1.04205 -0.00011 -0.01963 0.00709 -0.01250 -1.05455 D18 2.10743 -0.00014 -0.02092 0.00589 -0.01500 2.09243 D19 -2.83289 -0.00012 0.00239 -0.01717 -0.01486 -2.84776 D20 0.31658 -0.00015 0.00110 -0.01838 -0.01736 0.29922 D21 2.48943 0.00008 0.00435 0.00173 0.00596 2.49539 D22 -0.64428 0.00005 0.00306 0.00052 0.00346 -0.64082 D23 1.57371 0.00014 0.00792 0.02408 0.03218 1.60589 D24 -1.56000 0.00011 0.00663 0.02287 0.02968 -1.53032 D25 -0.50686 0.00007 -0.00081 -0.00182 -0.00267 -0.50953 D26 0.48796 -0.00001 -0.00043 -0.00234 -0.00295 0.48501 D27 0.28527 -0.00008 0.00452 -0.01848 -0.01391 0.27136 D28 -0.94420 -0.00007 -0.00088 -0.01691 -0.01776 -0.96196 D29 0.03834 -0.00023 -0.01410 -0.00015 -0.01436 0.02398 D30 -1.04438 0.00001 -0.00618 0.01092 0.00491 -1.03947 D31 1.47444 0.00003 0.00230 0.01299 0.01519 1.48963 D32 0.21546 0.00012 0.00815 0.00959 0.01753 0.23299 D33 -0.78956 -0.00012 -0.00378 -0.01087 -0.01461 -0.80417 D34 0.25973 -0.00022 -0.00198 -0.01239 -0.01439 0.24534 D35 0.25171 0.00013 -0.00329 -0.00365 -0.00689 0.24483 D36 1.30100 0.00002 -0.00149 -0.00517 -0.00666 1.29434 D37 1.65694 0.00016 0.00295 0.01100 0.01387 1.67081 D38 0.53151 0.00002 -0.00212 0.01429 0.01210 0.54360 D39 1.00247 0.00022 0.00315 0.01119 0.01428 1.01675 D40 -0.12296 0.00009 -0.00192 0.01448 0.01251 -0.11046 D41 -2.00446 0.00004 0.00212 -0.02231 -0.02011 -2.02457 D42 0.02936 0.00007 0.00045 0.02209 0.02259 0.05195 D43 -1.28862 0.00016 0.00224 -0.01778 -0.01548 -1.30411 D44 0.74520 0.00020 0.00057 0.02662 0.02721 0.77241 D45 -0.23592 -0.00015 0.00246 0.00358 0.00599 -0.22993 D46 -1.43139 0.00005 0.00144 -0.00198 -0.00058 -1.43197 D47 0.69141 -0.00020 0.00167 -0.00181 -0.00020 0.69122 D48 -0.50406 -0.00001 0.00065 -0.00738 -0.00677 -0.51083 D49 0.61043 -0.00004 0.00388 -0.00240 0.00141 0.61184 D50 -0.57994 -0.00005 0.00218 -0.00984 -0.00764 -0.58758 D51 -0.25436 -0.00011 0.00327 0.00370 0.00690 -0.24746 D52 -1.44474 -0.00012 0.00156 -0.00374 -0.00215 -1.44689 D53 -1.45102 0.00046 0.00401 0.03467 0.03900 -1.41202 D54 0.01481 0.00013 -0.00686 0.04007 0.03335 0.04816 D55 -0.67591 0.00023 0.00907 0.02326 0.03263 -0.64329 D56 0.78992 -0.00009 -0.00180 0.02867 0.02698 0.81690 D57 1.94126 0.00000 0.00200 0.00933 0.01160 1.95286 D58 1.15665 0.00016 0.00318 0.03119 0.03439 1.19104 D59 0.73489 -0.00004 -0.00383 -0.00687 -0.01049 0.72440 D60 -0.04972 0.00013 -0.00265 0.01500 0.01230 -0.03742 D61 0.23600 0.00014 -0.00254 -0.00359 -0.00609 0.22991 D62 1.27695 0.00003 -0.00148 -0.00816 -0.00966 1.26729 D63 -0.83855 0.00013 -0.00105 -0.00716 -0.00803 -0.84658 D64 0.20240 0.00002 0.00000 -0.01173 -0.01160 0.19080 D65 -1.00265 0.00015 0.01430 0.00399 0.01848 -0.98416 D66 -0.17905 0.00021 0.01375 -0.00655 0.00723 -0.17182 D67 0.07338 -0.00001 0.00029 0.00415 0.00452 0.07790 D68 0.89698 0.00004 -0.00027 -0.00640 -0.00674 0.89024 D69 2.29847 0.00006 0.00322 0.02310 0.02614 2.32461 D70 0.64350 -0.00016 0.00631 -0.01836 -0.01218 0.63131 D71 0.45302 0.00030 0.00112 0.03369 0.03461 0.48763 D72 -1.20195 0.00008 0.00421 -0.00778 -0.00371 -1.20567 D73 -0.47484 -0.00003 0.00316 -0.02985 -0.02663 -0.50147 D74 0.78042 -0.00011 0.00065 -0.01577 -0.01500 0.76542 D75 -1.35658 -0.00007 0.00231 -0.02412 -0.02195 -1.37852 D76 -0.10132 -0.00015 -0.00020 -0.01005 -0.01031 -0.11163 D77 -0.96168 0.00006 0.00088 0.00985 0.01079 -0.95088 D78 0.15086 -0.00003 -0.00191 0.00718 0.00533 0.15619 D79 0.10293 0.00014 0.00016 0.00979 0.00994 0.11286 D80 1.21546 0.00004 -0.00264 0.00712 0.00448 1.21994 D81 1.24709 0.00007 -0.00101 0.01222 0.01137 1.25846 D82 0.17767 0.00002 -0.00173 0.01038 0.00878 0.18645 D83 0.10169 0.00014 0.00020 0.00993 0.01017 0.11186 D84 -0.96772 0.00009 -0.00052 0.00809 0.00758 -0.96014 D85 -0.50283 -0.00019 0.00201 -0.02880 -0.02669 -0.52952 D86 0.75415 -0.00016 0.00022 -0.01579 -0.01554 0.73860 D87 -1.35846 -0.00017 0.00167 -0.02271 -0.02097 -1.37944 D88 -0.10149 -0.00014 -0.00012 -0.00970 -0.00983 -0.11132 D89 -2.07776 -0.00010 -0.00147 -0.00536 -0.00665 -2.08441 D90 0.07763 0.00003 -0.00190 0.00426 0.00241 0.08004 D91 -1.32128 -0.00017 0.00148 -0.02012 -0.01856 -1.33984 D92 0.83411 -0.00004 0.00105 -0.01051 -0.00950 0.82461 D93 0.68393 -0.00041 -0.00952 -0.02497 -0.03463 0.64929 D94 -0.08583 -0.00034 -0.00132 -0.01188 -0.01355 -0.09938 D95 -0.35434 -0.00009 -0.00521 -0.01686 -0.02202 -0.37636 D96 -1.12410 -0.00003 0.00299 -0.00377 -0.00093 -1.12503 D97 -3.13373 -0.00003 -0.00130 -0.00123 -0.00252 -3.13624 D98 0.00748 -0.00003 -0.00127 -0.00124 -0.00250 0.00498 D99 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00004 D100 3.14128 0.00001 0.00001 -0.00003 -0.00002 3.14126 D101 3.13428 0.00002 0.00116 0.00113 0.00230 3.13658 D102 -0.00768 0.00002 0.00124 0.00090 0.00215 -0.00553 D103 0.00041 -0.00001 -0.00009 -0.00005 -0.00014 0.00027 D104 -3.14155 -0.00001 -0.00001 -0.00027 -0.00029 3.14135 D105 -0.00053 0.00000 0.00010 0.00009 0.00018 -0.00035 D106 3.14118 0.00001 0.00005 0.00017 0.00021 3.14139 D107 3.14147 0.00000 0.00006 0.00010 0.00016 -3.14156 D108 0.00000 0.00001 0.00001 0.00018 0.00019 0.00019 D109 -0.00043 0.00000 0.00012 0.00004 0.00016 -0.00026 D110 3.14093 0.00000 0.00013 -0.00005 0.00007 3.14100 D111 3.14155 0.00000 0.00004 0.00028 0.00032 -3.14132 D112 -0.00028 0.00000 0.00004 0.00018 0.00023 -0.00005 D113 0.00050 0.00000 -0.00006 -0.00009 -0.00015 0.00035 D114 -3.14063 -0.00001 -0.00007 -0.00022 -0.00029 -3.14092 D115 -3.14122 -0.00001 -0.00001 -0.00017 -0.00018 -3.14140 D116 0.00084 -0.00002 -0.00001 -0.00030 -0.00032 0.00052 D117 -0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00006 D118 3.14108 0.00001 -0.00004 0.00016 0.00012 3.14121 D119 -3.14140 0.00000 -0.00005 0.00013 0.00008 -3.14132 D120 -0.00027 0.00001 -0.00004 0.00026 0.00022 -0.00005 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.087623 0.001800 NO RMS Displacement 0.011724 0.001200 NO Predicted change in Energy=-1.368308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 04:23:50 2008, MaxMem= 1009254400 cpu: 17.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.660515 -0.212489 -0.053993 2 29 0 -0.965813 0.066657 6.402583 3 29 0 2.309903 0.100017 4.034002 4 29 0 -1.943270 -0.177061 4.185545 5 29 0 0.256571 -1.271022 4.308479 6 29 0 1.570889 -1.349845 2.020633 7 29 0 -0.796470 -0.798689 2.057995 8 29 0 -1.370845 1.600017 2.389224 9 29 0 1.011928 1.031603 2.102807 10 29 0 0.078259 1.286453 4.447907 11 7 0 0.318869 -0.111204 -2.066546 12 6 0 1.353615 -0.105186 -2.947239 13 6 0 -0.950974 -0.042381 -2.544399 14 6 0 1.156081 -0.030184 -4.335693 15 1 0 2.352310 -0.161341 -2.523367 16 6 0 -1.231721 0.034560 -3.919159 17 1 0 -1.749809 -0.050002 -1.808450 18 6 0 -0.159929 0.040753 -4.830829 19 1 0 2.011719 -0.027963 -5.003801 20 1 0 -2.261844 0.087441 -4.257649 21 1 0 -0.344674 0.099063 -5.900643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.664100 0.000000 3 Cu 4.419258 4.042475 0.000000 4 Cu 4.975402 2.435175 4.264882 0.000000 5 Cu 4.507197 2.769274 2.484202 2.459911 0.000000 6 Cu 2.535041 5.257644 2.588802 4.290872 2.639675 7 Cu 2.631906 4.433164 3.789701 2.495604 2.529164 8 Cu 3.657992 4.315356 4.301535 2.590839 3.817707 9 Cu 2.514566 4.830181 2.506413 3.812068 3.276834 10 Cu 4.780475 2.529574 2.561090 2.509439 2.567472 11 N 2.043857 8.567858 6.420710 6.649079 6.479970 12 C 2.977041 9.634751 7.049420 7.858194 7.430216 13 C 2.971188 8.947659 7.343635 6.804039 7.066093 14 C 4.314137 10.946340 8.449855 9.068574 8.778981 15 H 2.993760 9.525466 6.562713 7.966289 7.231711 16 C 4.310580 10.325217 8.706329 8.138631 8.462481 17 H 2.985663 8.249201 7.116039 5.998463 6.552349 18 C 4.853393 11.262312 9.202653 9.193626 9.242358 19 H 5.134239 11.788988 9.043627 10.005411 9.557421 20 H 5.128437 10.738747 9.468501 8.453342 9.031411 21 H 5.940605 12.318937 10.283188 10.215818 10.318178 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430958 0.000000 8 Cu 4.182265 2.488656 0.000000 9 Cu 2.447547 2.573380 2.466320 0.000000 10 Cu 3.881967 3.290083 2.537006 2.536962 0.000000 11 N 4.450485 4.327639 5.063328 4.378338 6.667041 12 C 5.126025 5.491464 6.229625 5.187678 7.632258 13 C 5.376689 4.666681 5.216742 5.157805 7.191486 14 C 6.505109 6.729212 7.366641 6.527055 8.946890 15 H 4.761418 5.595526 6.410757 4.961978 7.474361 16 C 6.712104 6.050630 6.501208 6.503240 8.561021 17 H 5.232447 4.052010 4.526217 4.908665 6.653566 18 C 7.202224 6.968913 7.485104 7.101432 9.365011 19 H 7.161311 7.638646 8.291494 7.254388 9.736567 20 H 7.494829 6.543692 6.874786 7.215569 9.093977 21 H 8.277398 8.021844 8.486918 8.170998 10.425029 11 12 13 14 15 11 N 0.000000 12 C 1.358806 0.000000 13 C 1.358522 2.340375 0.000000 14 C 2.420023 1.404439 2.765603 0.000000 15 H 2.084725 1.086376 3.305492 2.175474 0.000000 16 C 2.420279 2.765524 1.405241 2.424725 3.851219 17 H 2.085614 3.306224 1.086193 3.851174 4.165438 18 C 2.809555 2.420749 2.420831 1.407861 3.417099 19 H 3.391185 2.160675 3.850509 1.085584 2.507258 20 H 3.391235 3.850432 2.161124 3.420839 4.935590 21 H 3.896767 3.412989 3.413499 2.172104 4.329840 16 17 18 19 20 16 C 0.000000 17 H 2.175008 0.000000 18 C 1.407096 3.416245 0.000000 19 H 3.420565 4.935569 2.179609 0.000000 20 H 1.085599 2.505922 2.179166 4.339747 0.000000 21 H 2.171932 4.329280 1.087213 2.524490 2.524897 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3003625 0.0897158 0.0812904 Leave Link 202 at Wed Jul 30 04:24:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.7860955045 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 04:24:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6728 LenP2D= 26065. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 04:24:30 2008, MaxMem= 1009254400 cpu: 26.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 04:24:41 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.16362786032 Leave Link 401 at Wed Jul 30 04:25:13 2008, MaxMem= 1009254400 cpu: 64.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08099133891 DIIS: error= 5.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08099133891 IErMin= 1 ErrMin= 5.26D-04 ErrMax= 5.26D-04 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=9.15D-03 OVMax= 8.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.06D-04 CP: 1.00D+00 E= -2210.08139033610 Delta-E= -0.000398997187 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08139033610 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.109D+00 0.891D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D+00 0.892D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=4.29D-03 DE=-3.99D-04 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 1.01D+00 E= -2210.08133076144 Delta-E= 0.000059574654 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08139033610 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.84D-05 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01 Coeff-Com: -0.124D-01 0.690D+00 0.323D+00 Coeff-En: 0.000D+00 0.731D+00 0.269D+00 Coeff: -0.413D-02 0.717D+00 0.287D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=2.38D-03 DE= 5.96D-05 OVMax= 1.24D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 1.03D+00 4.79D-01 E= -2210.08141442372 Delta-E= -0.000083662278 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08141442372 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.385D+00 0.152D+00 0.475D+00 Coeff: -0.113D-01 0.385D+00 0.152D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=4.32D-04 DE=-8.37D-05 OVMax= 8.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.04D+00 4.35D-01 7.68D-01 E= -2210.08141624333 Delta-E= -0.000001819606 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08141624333 IErMin= 5 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.144D+00 0.471D-01 0.348D+00 0.467D+00 Coeff: -0.542D-02 0.144D+00 0.471D-01 0.348D+00 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=1.48D-04 DE=-1.82D-06 OVMax= 4.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.74D-06 CP: 1.00D+00 1.04D+00 4.37D-01 7.60D-01 8.01D-01 E= -2210.08141658659 Delta-E= -0.000000343269 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08141658659 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03-0.197D-01-0.182D-01 0.121D+00 0.378D+00 0.539D+00 Coeff: -0.341D-03-0.197D-01-0.182D-01 0.121D+00 0.378D+00 0.539D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=6.62D-05 DE=-3.43D-07 OVMax= 2.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.04D+00 4.41D-01 8.08D-01 8.76D-01 CP: 7.26D-01 E= -2210.08141671990 Delta-E= -0.000000133307 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08141671990 IErMin= 7 ErrMin= 5.13D-06 ErrMax= 5.13D-06 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.326D-01-0.199D-01 0.485D-01 0.235D+00 0.389D+00 Coeff-Com: 0.379D+00 Coeff: 0.364D-03-0.326D-01-0.199D-01 0.485D-01 0.235D+00 0.389D+00 Coeff: 0.379D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.88D-05 DE=-1.33D-07 OVMax= 9.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.71D-07 CP: 1.00D+00 1.04D+00 4.42D-01 8.30D-01 8.92D-01 CP: 7.32D-01 7.46D-01 E= -2210.08141674316 Delta-E= -0.000000023259 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08141674316 IErMin= 8 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.209D-01-0.111D-01 0.760D-02 0.927D-01 0.154D+00 Coeff-Com: 0.258D+00 0.519D+00 Coeff: 0.398D-03-0.209D-01-0.111D-01 0.760D-02 0.927D-01 0.154D+00 Coeff: 0.258D+00 0.519D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=1.78D-05 DE=-2.33D-08 OVMax= 7.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 1.04D+00 4.44D-01 8.37D-01 9.12D-01 CP: 7.32D-01 8.20D-01 9.07D-01 E= -2210.08141674716 Delta-E= -0.000000003997 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08141674716 IErMin= 9 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.622D-02-0.291D-02-0.417D-02 0.100D-01 0.863D-02 Coeff-Com: 0.728D-01 0.335D+00 0.586D+00 Coeff: 0.174D-03-0.622D-02-0.291D-02-0.417D-02 0.100D-01 0.863D-02 Coeff: 0.728D-01 0.335D+00 0.586D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=8.16D-06 DE=-4.00D-09 OVMax= 4.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.04D+00 4.44D-01 8.39D-01 9.22D-01 CP: 7.46D-01 8.24D-01 9.72D-01 1.09D+00 E= -2210.08141674806 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08141674806 IErMin=10 ErrMin= 5.69D-07 ErrMax= 5.69D-07 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-04 0.177D-03 0.209D-03-0.382D-02-0.128D-01-0.276D-01 Coeff-Com: -0.980D-02 0.993D-01 0.472D+00 0.483D+00 Coeff: 0.373D-04 0.177D-03 0.209D-03-0.382D-02-0.128D-01-0.276D-01 Coeff: -0.980D-02 0.993D-01 0.472D+00 0.483D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.32D-06 DE=-8.99D-10 OVMax= 2.68D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.04D+00 4.44D-01 8.40D-01 9.23D-01 CP: 7.47D-01 8.54D-01 1.05D+00 1.15D+00 7.11D-01 E= -2210.08141674848 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08141674848 IErMin=11 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 6.12D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.202D-02 0.101D-02-0.168D-02-0.135D-01-0.269D-01 Coeff-Com: -0.297D-01-0.162D-01 0.233D+00 0.371D+00 0.481D+00 Coeff: -0.196D-04 0.202D-02 0.101D-02-0.168D-02-0.135D-01-0.269D-01 Coeff: -0.297D-01-0.162D-01 0.233D+00 0.371D+00 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.60D-06 DE=-4.26D-10 OVMax= 1.27D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.04D+00 4.44D-01 8.41D-01 9.23D-01 CP: 7.48D-01 8.71D-01 1.07D+00 1.22D+00 7.52D-01 CP: 8.55D-01 E= -2210.08141674855 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08141674855 IErMin=12 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 6.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04 0.123D-02 0.609D-03-0.461D-03-0.652D-02-0.131D-01 Coeff-Com: -0.170D-01-0.238D-01 0.703D-01 0.163D+00 0.274D+00 0.552D+00 Coeff: -0.177D-04 0.123D-02 0.609D-03-0.461D-03-0.652D-02-0.131D-01 Coeff: -0.170D-01-0.238D-01 0.703D-01 0.163D+00 0.274D+00 0.552D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=5.93D-07 DE=-6.18D-11 OVMax= 3.99D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.04D+00 4.44D-01 8.41D-01 9.24D-01 CP: 7.48D-01 8.74D-01 1.08D+00 1.25D+00 7.70D-01 CP: 8.79D-01 8.40D-01 E= -2210.08141674853 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08141674855 IErMin=13 ErrMin= 6.48D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 4.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.543D-03 0.261D-03 0.293D-04-0.214D-02-0.441D-02 Coeff-Com: -0.779D-02-0.173D-01 0.390D-02 0.556D-01 0.120D+00 0.457D+00 Coeff-Com: 0.394D+00 Coeff: -0.100D-04 0.543D-03 0.261D-03 0.293D-04-0.214D-02-0.441D-02 Coeff: -0.779D-02-0.173D-01 0.390D-02 0.556D-01 0.120D+00 0.457D+00 Coeff: 0.394D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.90D-07 DE= 1.82D-11 OVMax= 1.47D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.04D+00 4.44D-01 8.41D-01 9.24D-01 CP: 7.48D-01 8.75D-01 1.08D+00 1.25D+00 7.83D-01 CP: 8.82D-01 9.46D-01 7.64D-01 E= -2210.08141674860 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08141674860 IErMin=14 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-06-0.474D-04-0.245D-04 0.146D-03 0.662D-03 0.112D-02 Coeff-Com: 0.194D-03-0.123D-02-0.144D-01-0.102D-01-0.722D-02 0.775D-01 Coeff-Com: 0.220D+00 0.734D+00 Coeff: -0.580D-06-0.474D-04-0.245D-04 0.146D-03 0.662D-03 0.112D-02 Coeff: 0.194D-03-0.123D-02-0.144D-01-0.102D-01-0.722D-02 0.775D-01 Coeff: 0.220D+00 0.734D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=1.35D-07 DE=-6.91D-11 OVMax= 8.52D-07 SCF Done: E(RB+HF-LYP) = -2210.08141675 A.U. after 14 cycles Convg = 0.6270D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521091947546D+03 PE=-1.267133546098D+04 EE= 5.296376001185D+03 Leave Link 502 at Wed Jul 30 04:34:36 2008, MaxMem= 1009254400 cpu: 2169.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6728 LenP2D= 26065. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 04:34:58 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 04:35:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 04:37:41 2008, MaxMem= 1009254400 cpu: 564.8 (Enter /share/apps//g03/l716.exe) Dipole = 6.49262515D-02 2.24998618D-03-3.93915433D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001914484 -0.000888872 0.001503391 2 29 0.001011175 0.000969890 -0.000102247 3 29 -0.001651356 0.000734327 0.000343864 4 29 -0.000357629 -0.000262222 -0.001921361 5 29 0.001259593 -0.000558732 0.000189058 6 29 -0.001778552 0.001249325 0.000150711 7 29 -0.001107597 0.000563426 -0.001161054 8 29 -0.000239522 -0.000566237 0.000760553 9 29 0.000267854 0.000145701 -0.001522601 10 29 0.001332378 -0.001375468 0.001754330 11 7 0.000163981 -0.000144304 0.002824059 12 6 0.002536988 0.000016500 -0.002347639 13 6 -0.003741456 0.000188634 -0.002439072 14 6 -0.000122681 -0.000021379 0.000919009 15 1 -0.000554539 0.000022928 0.000243928 16 6 0.000142943 -0.000073397 0.001421376 17 1 0.000668734 -0.000012996 0.000078517 18 6 0.000151976 0.000043688 -0.001417526 19 1 -0.000094698 -0.000013975 0.000164440 20 1 0.000155744 -0.000012625 0.000093014 21 1 0.000042181 -0.000004213 0.000465250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741456 RMS 0.001138443 Leave Link 716 at Wed Jul 30 04:37:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676513 RMS 0.000339012 Search for a local minimum. Step number 50 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 50 Trust test= 1.24D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00285 0.00456 0.00809 0.01916 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02142 Eigenvalues --- 0.02178 0.02209 0.02334 0.02468 0.02923 Eigenvalues --- 0.03064 0.03835 0.04706 0.05113 0.05937 Eigenvalues --- 0.06282 0.06823 0.07519 0.07629 0.07756 Eigenvalues --- 0.07967 0.08437 0.09063 0.09252 0.09467 Eigenvalues --- 0.09587 0.10107 0.10724 0.11350 0.11554 Eigenvalues --- 0.12166 0.12720 0.15996 0.16001 0.16032 Eigenvalues --- 0.16135 0.16635 0.19412 0.22025 0.23035 Eigenvalues --- 0.24766 0.33178 0.33637 0.33968 0.34023 Eigenvalues --- 0.36530 0.41034 0.44390 0.45621 0.46061 Eigenvalues --- 0.54829 0.813211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30133668D-04. Quartic linear search produced a step of 0.33198. Iteration 1 RMS(Cart)= 0.00772664 RMS(Int)= 0.00013802 Iteration 2 RMS(Cart)= 0.00011572 RMS(Int)= 0.00007556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79053 -0.00084 -0.00874 -0.02845 -0.03716 4.75337 R2 4.97358 -0.00025 0.00757 0.02924 0.03689 5.01047 R3 6.91260 0.00002 0.04089 -0.00797 0.03274 6.94534 R4 4.75184 -0.00028 -0.00149 -0.01036 -0.01170 4.74014 R5 3.86233 0.00010 -0.00126 -0.00225 -0.00351 3.85882 R6 7.63917 -0.00074 0.00514 -0.01262 -0.00751 7.63166 R7 4.60181 0.00091 -0.01271 -0.01574 -0.02848 4.57333 R8 5.23317 0.00023 0.01224 0.00704 0.01930 5.25247 R9 4.78020 -0.00071 0.00224 -0.00178 0.00051 4.78071 R10 4.69446 -0.00014 -0.00424 -0.00769 -0.01187 4.68259 R11 4.89213 0.00009 0.00469 0.01073 0.01535 4.90747 R12 4.73643 -0.00016 -0.00298 -0.00223 -0.00519 4.73125 R13 4.83976 -0.00083 -0.00433 -0.02608 -0.03037 4.80939 R14 4.64856 0.00025 -0.00297 0.00675 0.00379 4.65235 R15 4.71601 -0.00037 0.00071 -0.00609 -0.00530 4.71071 R16 4.89598 -0.00062 0.00163 -0.01536 -0.01372 4.88225 R17 4.74215 0.00031 -0.00402 -0.00164 -0.00573 4.73642 R18 4.98826 -0.00046 -0.00279 -0.01757 -0.02040 4.96787 R19 4.77943 0.00041 -0.00388 0.00190 -0.00195 4.77748 R20 4.59385 -0.00035 0.00028 -0.00772 -0.00734 4.58651 R21 4.62519 -0.00058 0.00129 -0.00197 -0.00087 4.62432 R22 4.70288 -0.00026 0.00262 -0.00299 -0.00042 4.70245 R23 4.66067 0.00017 0.00647 0.00206 0.00875 4.66942 R24 4.79425 0.00028 -0.00573 0.00089 -0.00494 4.78930 R25 4.79416 0.00044 0.00244 0.01623 0.01866 4.81283 R26 2.56777 0.00202 0.00077 0.00273 0.00350 2.57127 R27 2.56724 0.00268 0.00052 0.00204 0.00256 2.56980 R28 2.65401 -0.00067 -0.00035 -0.00113 -0.00148 2.65252 R29 2.05295 -0.00042 -0.00023 -0.00067 -0.00091 2.05205 R30 2.65552 -0.00104 -0.00021 -0.00097 -0.00118 2.65434 R31 2.05261 -0.00044 -0.00023 -0.00074 -0.00097 2.05164 R32 2.66047 0.00037 0.00017 0.00043 0.00060 2.66107 R33 2.05146 -0.00018 -0.00005 -0.00019 -0.00024 2.05122 R34 2.65903 0.00075 0.00008 0.00041 0.00049 2.65952 R35 2.05149 -0.00018 -0.00006 -0.00021 -0.00027 2.05121 R36 2.05453 -0.00047 -0.00022 -0.00071 -0.00094 2.05360 A1 1.44559 -0.00012 -0.00164 -0.00540 -0.00714 1.43845 A2 2.66401 0.00018 0.00024 0.00170 0.00131 2.66532 A3 1.04636 0.00017 -0.00684 0.01150 0.00454 1.05090 A4 2.35840 -0.00017 0.00009 -0.02195 -0.02172 2.33668 A5 2.14159 -0.00007 0.00050 -0.00501 -0.00454 2.13706 A6 2.57443 -0.00015 0.00037 0.00279 0.00287 2.57730 A7 1.36193 0.00001 -0.00239 -0.00074 -0.00318 1.35874 A8 1.00795 -0.00001 -0.00068 0.00086 0.00016 1.00811 A9 1.79235 0.00003 0.00082 -0.00291 -0.00211 1.79024 A10 1.60569 0.00019 -0.00032 0.00756 0.00722 1.61291 A11 1.43258 0.00012 -0.00090 0.00864 0.00764 1.44022 A12 1.06738 0.00008 0.00221 0.00597 0.00820 1.07558 A13 1.70761 -0.00003 0.00292 -0.00101 0.00189 1.70951 A14 2.23525 -0.00003 0.00370 0.00623 0.00994 2.24519 A15 2.06451 -0.00024 -0.00044 0.00479 0.00430 2.06881 A16 1.71338 0.00003 0.00207 -0.00190 0.00013 1.71351 A17 1.08573 -0.00012 0.00207 0.00110 0.00317 1.08890 A18 1.43459 0.00013 -0.00215 0.00829 0.00611 1.44070 A19 2.66728 -0.00022 0.00116 -0.00371 -0.00264 2.66465 A20 1.98109 -0.00004 -0.00382 -0.00528 -0.00911 1.97198 A21 2.08083 -0.00013 -0.00194 -0.00790 -0.00987 2.07096 A22 1.71404 0.00003 -0.00247 0.00702 0.00449 1.71854 A23 1.99900 -0.00025 0.00285 -0.00481 -0.00196 1.99704 A24 2.08027 0.00012 -0.00178 -0.00037 -0.00214 2.07813 A25 2.11425 0.00030 0.00352 0.01321 0.01679 2.13105 A26 1.71032 0.00016 -0.00571 0.00477 -0.00095 1.70936 A27 1.39808 0.00024 -0.00187 0.01017 0.00827 1.40635 A28 1.11128 0.00024 -0.00670 0.01641 0.00969 1.12096 A29 2.65305 0.00000 0.00861 -0.01447 -0.00611 2.64694 A30 2.12368 -0.00023 -0.00202 -0.01500 -0.01707 2.10661 A31 2.11424 -0.00009 0.00076 -0.00432 -0.00365 2.11059 A32 1.72913 -0.00010 0.00211 -0.00389 -0.00180 1.72732 A33 2.03234 -0.00016 0.00763 -0.01383 -0.00620 2.02615 A34 1.81926 -0.00005 -0.00523 0.00666 0.00138 1.82065 A35 1.73509 -0.00006 -0.00524 0.00097 -0.00425 1.73084 A36 1.70711 0.00015 -0.00413 0.00999 0.00580 1.71291 A37 1.09215 0.00012 -0.00755 0.01492 0.00732 1.09947 A38 1.42735 0.00012 -0.00216 0.00719 0.00503 1.43238 A39 2.15239 0.00002 -0.00173 -0.00221 -0.00398 2.14841 A40 2.48344 -0.00010 0.00719 -0.00536 0.00173 2.48517 A41 2.09036 -0.00024 -0.00208 -0.01220 -0.01431 2.07605 A42 2.03620 -0.00023 0.00600 -0.01765 -0.01162 2.02458 A43 1.78526 -0.00019 0.00227 -0.00879 -0.00645 1.77881 A44 2.03855 0.00001 -0.00298 -0.00569 -0.00870 2.02985 A45 2.52829 0.00019 -0.00207 0.00287 0.00066 2.52895 A46 1.99860 0.00009 -0.00146 0.00150 0.00002 1.99863 A47 2.00846 -0.00003 0.00254 -0.00295 -0.00042 2.00804 A48 1.71251 -0.00015 -0.00181 0.00320 0.00136 1.71387 A49 2.10730 -0.00038 -0.00122 -0.00920 -0.01042 2.09688 A50 2.10031 0.00081 0.00125 0.00967 0.01091 2.11122 A51 2.07556 -0.00044 -0.00002 -0.00046 -0.00048 2.07508 A52 2.13399 -0.00023 -0.00020 -0.00043 -0.00063 2.13336 A53 2.03414 -0.00034 -0.00058 -0.00185 -0.00243 2.03170 A54 2.11506 0.00057 0.00078 0.00229 0.00306 2.11812 A55 2.13369 -0.00024 -0.00016 -0.00037 -0.00053 2.13316 A56 2.03617 -0.00041 -0.00043 -0.00197 -0.00240 2.03377 A57 2.11333 0.00064 0.00059 0.00234 0.00293 2.11626 A58 2.07357 0.00046 0.00026 0.00084 0.00110 2.07467 A59 2.09172 -0.00030 -0.00008 -0.00038 -0.00046 2.09126 A60 2.11790 -0.00016 -0.00018 -0.00045 -0.00064 2.11726 A61 2.07364 0.00040 0.00024 0.00086 0.00111 2.07474 A62 2.09126 -0.00024 -0.00014 -0.00051 -0.00065 2.09061 A63 2.11829 -0.00016 -0.00010 -0.00036 -0.00046 2.11783 A64 2.07593 0.00005 -0.00012 -0.00045 -0.00057 2.07536 A65 2.10320 0.00002 0.00000 0.00023 0.00022 2.10343 A66 2.10406 -0.00006 0.00013 0.00022 0.00035 2.10440 D1 -0.84095 -0.00013 -0.00111 -0.00928 -0.01028 -0.85123 D2 0.32188 0.00004 -0.00199 -0.00596 -0.00800 0.31388 D3 2.64413 0.00004 0.00392 0.03868 0.04271 2.68685 D4 -2.47622 0.00020 0.00304 0.04200 0.04499 -2.43122 D5 0.54173 -0.00033 -0.01120 -0.02412 -0.03528 0.50645 D6 -0.88580 -0.00004 -0.01013 0.00361 -0.00649 -0.89230 D7 -1.95637 -0.00020 -0.00545 -0.03036 -0.03574 -1.99211 D8 2.89928 0.00009 -0.00437 -0.00264 -0.00696 2.89232 D9 -0.65086 -0.00008 0.00365 0.00789 0.01149 -0.63937 D10 0.39289 0.00003 0.00181 0.00977 0.01157 0.40446 D11 2.30572 -0.00009 0.00104 -0.01599 -0.01486 2.29086 D12 -2.93372 0.00001 -0.00080 -0.01411 -0.01479 -2.94850 D13 1.37697 -0.00004 0.00856 -0.00892 -0.00041 1.37655 D14 -0.09644 0.00039 0.00845 0.01064 0.01922 -0.07722 D15 -2.67210 -0.00018 -0.00173 -0.03209 -0.03386 -2.70596 D16 2.13768 0.00025 -0.00184 -0.01252 -0.01422 2.12346 D17 -1.05455 -0.00010 -0.00415 -0.04684 -0.05105 -1.10560 D18 2.09243 -0.00011 -0.00498 -0.05026 -0.05531 2.03712 D19 -2.84776 -0.00008 -0.00493 0.00515 0.00023 -2.84752 D20 0.29922 -0.00009 -0.00576 0.00173 -0.00402 0.29520 D21 2.49539 0.00007 0.00198 0.00949 0.01141 2.50679 D22 -0.64082 0.00006 0.00115 0.00606 0.00715 -0.63367 D23 1.60589 0.00006 0.01068 0.01540 0.02619 1.63208 D24 -1.53032 0.00005 0.00985 0.01197 0.02194 -1.50838 D25 -0.50953 0.00015 -0.00089 -0.00041 -0.00125 -0.51078 D26 0.48501 0.00006 -0.00098 0.00019 -0.00083 0.48419 D27 0.27136 -0.00009 -0.00462 0.01256 0.00794 0.27930 D28 -0.96196 0.00001 -0.00590 0.00523 -0.00068 -0.96264 D29 0.02398 -0.00012 -0.00477 -0.01950 -0.02421 -0.00023 D30 -1.03947 -0.00001 0.00163 -0.01135 -0.00970 -1.04917 D31 1.48963 -0.00001 0.00504 -0.00377 0.00122 1.49085 D32 0.23299 0.00004 0.00582 0.00620 0.01193 0.24492 D33 -0.80417 -0.00002 -0.00485 -0.00720 -0.01207 -0.81624 D34 0.24534 -0.00018 -0.00478 -0.00496 -0.00985 0.23549 D35 0.24483 0.00019 -0.00229 -0.00251 -0.00474 0.24009 D36 1.29434 0.00003 -0.00221 -0.00026 -0.00252 1.29182 D37 1.67081 0.00017 0.00461 0.01111 0.01575 1.68656 D38 0.54360 -0.00002 0.00402 -0.00574 -0.00178 0.54183 D39 1.01675 0.00025 0.00474 0.01080 0.01560 1.03235 D40 -0.11046 0.00007 0.00415 -0.00605 -0.00193 -0.11238 D41 -2.02457 0.00012 -0.00668 0.00889 0.00224 -2.02233 D42 0.05195 -0.00006 0.00750 -0.00728 0.00026 0.05220 D43 -1.30411 0.00027 -0.00514 0.01233 0.00724 -1.29687 D44 0.77241 0.00009 0.00903 -0.00384 0.00526 0.77767 D45 -0.22993 -0.00020 0.00199 0.00073 0.00272 -0.22721 D46 -1.43197 0.00004 -0.00019 0.00535 0.00515 -1.42682 D47 0.69122 -0.00027 -0.00007 -0.00111 -0.00116 0.69006 D48 -0.51083 -0.00003 -0.00225 0.00350 0.00127 -0.50956 D49 0.61184 -0.00011 0.00047 0.00840 0.00881 0.62066 D50 -0.58758 -0.00009 -0.00254 0.00583 0.00329 -0.58430 D51 -0.24746 -0.00016 0.00229 0.00312 0.00536 -0.24211 D52 -1.44689 -0.00013 -0.00072 0.00056 -0.00017 -1.44706 D53 -1.41202 0.00053 0.01295 0.01386 0.02676 -1.38526 D54 0.04816 0.00007 0.01107 -0.02153 -0.01040 0.03776 D55 -0.64329 0.00020 0.01083 0.02085 0.03164 -0.61165 D56 0.81690 -0.00026 0.00896 -0.01454 -0.00552 0.81137 D57 1.95286 0.00000 0.00385 -0.00479 -0.00080 1.95206 D58 1.19104 0.00003 0.01142 -0.00562 0.00584 1.19688 D59 0.72440 0.00010 -0.00348 -0.00718 -0.01059 0.71382 D60 -0.03742 0.00013 0.00408 -0.00801 -0.00395 -0.04136 D61 0.22991 0.00020 -0.00202 -0.00082 -0.00284 0.22707 D62 1.26729 0.00014 -0.00321 0.00122 -0.00205 1.26524 D63 -0.84658 0.00016 -0.00267 0.00291 0.00025 -0.84633 D64 0.19080 0.00009 -0.00385 0.00494 0.00105 0.19185 D65 -0.98416 -0.00002 0.00614 0.02077 0.02694 -0.95722 D66 -0.17182 0.00014 0.00240 0.02216 0.02448 -0.14733 D67 0.07790 -0.00003 0.00150 0.00184 0.00349 0.08139 D68 0.89024 0.00012 -0.00224 0.00323 0.00103 0.89127 D69 2.32461 -0.00009 0.00868 -0.00378 0.00485 2.32946 D70 0.63131 -0.00010 -0.00404 0.01196 0.00788 0.63919 D71 0.48763 0.00020 0.01149 -0.00135 0.01012 0.49775 D72 -1.20567 0.00018 -0.00123 0.01439 0.01314 -1.19252 D73 -0.50147 0.00007 -0.00884 0.01460 0.00577 -0.49571 D74 0.76542 -0.00013 -0.00498 0.00336 -0.00160 0.76382 D75 -1.37852 0.00003 -0.00729 0.01066 0.00335 -1.37517 D76 -0.11163 -0.00017 -0.00342 -0.00058 -0.00402 -0.11565 D77 -0.95088 0.00003 0.00358 -0.00030 0.00320 -0.94768 D78 0.15619 -0.00006 0.00177 -0.00652 -0.00476 0.15143 D79 0.11286 0.00016 0.00330 0.00024 0.00352 0.11638 D80 1.21994 0.00006 0.00149 -0.00599 -0.00445 1.21550 D81 1.25846 -0.00003 0.00377 -0.00479 -0.00103 1.25742 D82 0.18645 -0.00004 0.00291 -0.00697 -0.00406 0.18239 D83 0.11186 0.00016 0.00338 0.00053 0.00390 0.11576 D84 -0.96014 0.00014 0.00252 -0.00166 0.00087 -0.95927 D85 -0.52952 -0.00013 -0.00886 0.01043 0.00157 -0.52795 D86 0.73860 -0.00018 -0.00516 0.00228 -0.00278 0.73582 D87 -1.37944 -0.00011 -0.00696 0.00799 0.00095 -1.37849 D88 -0.11132 -0.00016 -0.00326 -0.00016 -0.00341 -0.11472 D89 -2.08441 -0.00014 -0.00221 -0.00234 -0.00443 -2.08884 D90 0.08004 0.00007 0.00080 -0.00550 -0.00464 0.07541 D91 -1.33984 -0.00014 -0.00616 0.00826 0.00214 -1.33770 D92 0.82461 0.00008 -0.00315 0.00510 0.00193 0.82655 D93 0.64929 -0.00037 -0.01150 -0.01710 -0.02874 0.62055 D94 -0.09938 -0.00042 -0.00450 -0.01214 -0.01682 -0.11619 D95 -0.37636 0.00001 -0.00731 0.00158 -0.00570 -0.38206 D96 -1.12503 -0.00003 -0.00031 0.00654 0.00622 -1.11880 D97 -3.13624 -0.00001 -0.00084 -0.00320 -0.00401 -3.14026 D98 0.00498 -0.00002 -0.00083 -0.00350 -0.00431 0.00067 D99 0.00004 0.00001 -0.00001 0.00021 0.00019 0.00023 D100 3.14126 0.00000 -0.00001 -0.00009 -0.00010 3.14116 D101 3.13658 0.00001 0.00076 0.00308 0.00387 3.14045 D102 -0.00553 0.00002 0.00071 0.00331 0.00404 -0.00149 D103 0.00027 0.00000 -0.00005 -0.00025 -0.00030 -0.00003 D104 3.14135 0.00000 -0.00010 -0.00003 -0.00013 3.14122 D105 -0.00035 0.00000 0.00006 -0.00007 0.00000 -0.00035 D106 3.14139 0.00000 0.00007 0.00002 0.00009 3.14148 D107 -3.14156 0.00000 0.00005 0.00024 0.00031 -3.14125 D108 0.00019 0.00001 0.00006 0.00033 0.00040 0.00059 D109 -0.00026 0.00000 0.00005 0.00016 0.00022 -0.00004 D110 3.14100 0.00000 0.00002 0.00024 0.00026 3.14126 D111 -3.14132 0.00000 0.00011 -0.00007 0.00004 -3.14128 D112 -0.00005 0.00000 0.00008 0.00000 0.00008 0.00003 D113 0.00035 0.00000 -0.00005 -0.00003 -0.00008 0.00027 D114 -3.14092 -0.00001 -0.00010 -0.00024 -0.00034 -3.14126 D115 -3.14140 0.00000 -0.00006 -0.00012 -0.00017 -3.14157 D116 0.00052 -0.00001 -0.00011 -0.00033 -0.00043 0.00009 D117 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D118 3.14121 0.00001 0.00004 0.00020 0.00024 3.14144 D119 -3.14132 0.00000 0.00003 -0.00009 -0.00006 -3.14138 D120 -0.00005 0.00001 0.00007 0.00012 0.00020 0.00014 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.038363 0.001800 NO RMS Displacement 0.007746 0.001200 NO Predicted change in Energy=-1.319412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 04:38:04 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.680816 -0.198346 -0.056247 2 29 0 -0.972695 0.053348 6.397223 3 29 0 2.300014 0.097471 4.031442 4 29 0 -1.937297 -0.172082 4.189141 5 29 0 0.257976 -1.281623 4.292743 6 29 0 1.552656 -1.345325 2.005657 7 29 0 -0.810195 -0.792803 2.054099 8 29 0 -1.365878 1.607243 2.405226 9 29 0 1.019664 1.041227 2.097951 10 29 0 0.087330 1.281133 4.455829 11 7 0 0.318541 -0.102414 -2.063562 12 6 0 1.354691 -0.099282 -2.945477 13 6 0 -0.952495 -0.039523 -2.542914 14 6 0 1.156238 -0.033058 -4.333454 15 1 0 2.352038 -0.150360 -2.519025 16 6 0 -1.231886 0.028600 -3.917777 17 1 0 -1.749532 -0.044807 -1.805753 18 6 0 -0.159987 0.031914 -4.829738 19 1 0 2.011665 -0.032940 -5.001631 20 1 0 -2.261864 0.077141 -4.256897 21 1 0 -0.344492 0.083683 -5.899427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.666688 0.000000 3 Cu 4.406644 4.038501 0.000000 4 Cu 4.987838 2.420104 4.248804 0.000000 5 Cu 4.501777 2.779485 2.477922 2.461918 0.000000 6 Cu 2.515376 5.255429 2.596923 4.280640 2.628881 7 Cu 2.651425 4.427765 3.791553 2.492801 2.528134 8 Cu 3.675318 4.301769 4.285178 2.583577 3.813813 9 Cu 2.508373 4.840365 2.503668 3.819531 3.285257 10 Cu 4.785386 2.529845 2.545021 2.506406 2.573604 11 N 2.041999 8.560166 6.412118 6.647553 6.465046 12 C 2.968429 9.629437 7.043418 7.857815 7.415695 13 C 2.979336 8.940642 7.336194 6.804996 7.052252 14 C 4.306720 10.940166 8.443739 9.067740 8.762252 15 H 2.976669 9.518131 6.555360 7.962309 7.215610 16 C 4.315246 10.318286 8.698801 8.140025 8.446835 17 H 2.998489 8.240263 7.105766 5.999184 6.538460 18 C 4.852441 11.256359 9.196544 9.194598 9.226036 19 H 5.123996 11.783366 9.038614 10.004197 9.540441 20 H 5.136216 10.731859 9.460851 8.455946 9.016217 21 H 5.939153 12.312723 10.276953 10.216734 10.300842 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.427075 0.000000 8 Cu 4.170750 2.488432 0.000000 9 Cu 2.447086 2.591134 2.470952 0.000000 10 Cu 3.879279 3.297737 2.534390 2.546839 0.000000 11 N 4.430171 4.325022 5.072501 4.372377 6.668592 12 C 5.109358 5.492127 6.240492 5.181619 7.634859 13 C 5.354475 4.660494 5.231330 5.157040 7.197761 14 C 6.485639 6.726433 7.379801 6.521941 8.951042 15 H 4.747599 5.596956 6.415631 4.950916 7.471724 16 C 6.687931 6.042833 6.518469 6.502606 8.568923 17 H 5.207940 4.042315 4.539692 4.907834 6.658798 18 C 7.180011 6.963487 7.502036 7.099519 9.372485 19 H 7.143887 7.636989 8.304187 7.248584 9.740297 20 H 7.469508 6.533974 6.894047 7.216785 9.103840 21 H 8.254186 8.015216 8.504806 8.169203 10.433201 11 12 13 14 15 11 N 0.000000 12 C 1.360658 0.000000 13 C 1.359877 2.342805 0.000000 14 C 2.420527 1.403656 2.766375 0.000000 15 H 2.084431 1.085896 3.306477 2.176200 0.000000 16 C 2.420558 2.766244 1.404617 2.424815 3.851369 17 H 2.084877 3.307286 1.085680 3.851352 4.164466 18 C 2.810474 2.421137 2.421309 1.408179 3.418024 19 H 3.391716 2.159580 3.851178 1.085456 2.508579 20 H 3.391378 3.851028 2.160045 3.420735 4.935589 21 H 3.897192 3.412700 3.413360 2.172117 4.330493 16 17 18 19 20 16 C 0.000000 17 H 2.175774 0.000000 18 C 1.407356 3.417166 0.000000 19 H 3.420402 4.935623 2.179410 0.000000 20 H 1.085455 2.507082 2.179008 4.339331 0.000000 21 H 2.171966 4.329990 1.086718 2.524107 2.524730 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3009487 0.0897096 0.0814107 Leave Link 202 at Wed Jul 30 04:38:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3645.1261041618 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 04:38:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6728 LenP2D= 26069. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 04:38:43 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 04:38:54 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.77317898724 Leave Link 401 at Wed Jul 30 04:39:18 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08132136160 DIIS: error= 8.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08132136160 IErMin= 1 ErrMin= 8.62D-04 ErrMax= 8.62D-04 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=6.27D-03 OVMax= 9.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-04 CP: 1.00D+00 E= -2210.08157326228 Delta-E= -0.000251900678 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08157326228 IErMin= 2 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.107D+00 0.893D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.893D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=2.54D-03 DE=-2.52D-04 OVMax= 2.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.30D-05 CP: 1.00D+00 1.00D+00 E= -2210.08154010753 Delta-E= 0.000033154750 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08157326228 IErMin= 2 ErrMin= 2.17D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 6.97D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.168D-01 0.680D+00 0.337D+00 Coeff-En: 0.000D+00 0.708D+00 0.292D+00 Coeff: -0.542D-02 0.699D+00 0.306D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=1.60D-03 DE= 3.32D-05 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.03D+00 4.74D-01 E= -2210.08159078074 Delta-E= -0.000050673212 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08159078074 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 9.51D-07 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.364D+00 0.163D+00 0.486D+00 Coeff: -0.134D-01 0.364D+00 0.163D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=3.39D-04 DE=-5.07D-05 OVMax= 7.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.04D+00 4.36D-01 8.16D-01 E= -2210.08159164142 Delta-E= -0.000000860684 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08159164142 IErMin= 5 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 9.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.913D-01 0.344D-01 0.403D+00 0.476D+00 Coeff: -0.539D-02 0.913D-01 0.344D-01 0.403D+00 0.476D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=1.84D-04 DE=-8.61D-07 OVMax= 5.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.01D-06 CP: 1.00D+00 1.04D+00 4.45D-01 8.52D-01 7.37D-01 E= -2210.08159204018 Delta-E= -0.000000398760 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08159204018 IErMin= 6 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.490D-02-0.742D-02 0.208D+00 0.336D+00 0.469D+00 Coeff: -0.128D-02-0.490D-02-0.742D-02 0.208D+00 0.336D+00 0.469D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=6.31D-05 DE=-3.99D-07 OVMax= 2.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.04D+00 4.52D-01 8.89D-01 8.22D-01 CP: 7.71D-01 E= -2210.08159212378 Delta-E= -0.000000083595 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08159212378 IErMin= 7 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.310D-01-0.174D-01 0.814D-01 0.158D+00 0.355D+00 Coeff-Com: 0.454D+00 Coeff: 0.361D-03-0.310D-01-0.174D-01 0.814D-01 0.158D+00 0.355D+00 Coeff: 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.16D-05 DE=-8.36D-08 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.17D-07 CP: 1.00D+00 1.04D+00 4.54D-01 9.23D-01 8.33D-01 CP: 8.71D-01 7.55D-01 E= -2210.08159214718 Delta-E= -0.000000023400 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08159214718 IErMin= 8 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.215D-01-0.115D-01 0.219D-01 0.542D-01 0.172D+00 Coeff-Com: 0.317D+00 0.467D+00 Coeff: 0.516D-03-0.215D-01-0.115D-01 0.219D-01 0.542D-01 0.172D+00 Coeff: 0.317D+00 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=1.65D-05 DE=-2.34D-08 OVMax= 6.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.04D+00 4.56D-01 9.35D-01 8.35D-01 CP: 8.71D-01 8.41D-01 8.56D-01 E= -2210.08159215100 Delta-E= -0.000000003824 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08159215100 IErMin= 9 ErrMin= 8.02D-07 ErrMax= 8.02D-07 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.528D-02-0.259D-02-0.567D-02-0.497D-02-0.153D-02 Coeff-Com: 0.453D-01 0.313D+00 0.662D+00 Coeff: 0.224D-03-0.528D-02-0.259D-02-0.567D-02-0.497D-02-0.153D-02 Coeff: 0.453D-01 0.313D+00 0.662D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=6.46D-06 DE=-3.82D-09 OVMax= 5.89D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.04D+00 4.57D-01 9.39D-01 8.53D-01 CP: 8.99D-01 8.57D-01 9.96D-01 9.37D-01 E= -2210.08159215194 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08159215194 IErMin=10 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04 0.269D-03 0.242D-03-0.714D-02-0.126D-01-0.317D-01 Coeff-Com: -0.259D-01 0.129D+00 0.462D+00 0.486D+00 Coeff: 0.606D-04 0.269D-03 0.242D-03-0.714D-02-0.126D-01-0.317D-01 Coeff: -0.259D-01 0.129D+00 0.462D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.62D-06 DE=-9.42D-10 OVMax= 1.86D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.04D+00 4.57D-01 9.40D-01 8.55D-01 CP: 9.04D-01 8.75D-01 1.02D+00 1.01D+00 8.86D-01 E= -2210.08159215207 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08159215207 IErMin=11 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-05 0.144D-02 0.740D-03-0.331D-02-0.820D-02-0.242D-01 Coeff-Com: -0.314D-01 0.188D-01 0.191D+00 0.387D+00 0.469D+00 Coeff: -0.808D-05 0.144D-02 0.740D-03-0.331D-02-0.820D-02-0.242D-01 Coeff: -0.314D-01 0.188D-01 0.191D+00 0.387D+00 0.469D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.16D-06 DE=-1.22D-10 OVMax= 8.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.04D+00 4.57D-01 9.41D-01 8.55D-01 CP: 9.07D-01 8.88D-01 1.06D+00 1.05D+00 8.91D-01 CP: 6.77D-01 E= -2210.08159215223 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08159215223 IErMin=12 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.108D-02 0.519D-03-0.990D-03-0.380D-02-0.125D-01 Coeff-Com: -0.192D-01-0.122D-01 0.550D-01 0.189D+00 0.329D+00 0.474D+00 Coeff: -0.186D-04 0.108D-02 0.519D-03-0.990D-03-0.380D-02-0.125D-01 Coeff: -0.192D-01-0.122D-01 0.550D-01 0.189D+00 0.329D+00 0.474D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.69D-07 DE=-1.61D-10 OVMax= 3.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.04D+00 4.57D-01 9.41D-01 8.55D-01 CP: 9.08D-01 8.89D-01 1.07D+00 1.06D+00 9.08D-01 CP: 7.20D-01 8.92D-01 E= -2210.08159215221 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08159215223 IErMin=13 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 7.63D-13 BMatP= 7.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-05 0.386D-03 0.175D-03-0.221D-04-0.861D-03-0.332D-02 Coeff-Com: -0.539D-02-0.105D-01 0.336D-02 0.416D-01 0.123D+00 0.275D+00 Coeff-Com: 0.577D+00 Coeff: -0.928D-05 0.386D-03 0.175D-03-0.221D-04-0.861D-03-0.332D-02 Coeff: -0.539D-02-0.105D-01 0.336D-02 0.416D-01 0.123D+00 0.275D+00 Coeff: 0.577D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.90D-07 DE= 2.00D-11 OVMax= 1.39D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 1.00D+00 1.04D+00 4.57D-01 9.41D-01 8.55D-01 CP: 9.08D-01 8.90D-01 1.07D+00 1.07D+00 9.21D-01 CP: 7.27D-01 8.97D-01 9.58D-01 E= -2210.08159215223 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08159215223 IErMin=14 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 7.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.569D-04 0.215D-04 0.197D-03 0.158D-03 0.706D-04 Coeff-Com: -0.247D-03-0.524D-02-0.667D-02-0.798D-02 0.226D-01 0.974D-01 Coeff-Com: 0.435D+00 0.464D+00 Coeff: -0.305D-05 0.569D-04 0.215D-04 0.197D-03 0.158D-03 0.706D-04 Coeff: -0.247D-03-0.524D-02-0.667D-02-0.798D-02 0.226D-01 0.974D-01 Coeff: 0.435D+00 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=1.07D-07 DE=-2.46D-11 OVMax= 5.19D-07 SCF Done: E(RB+HF-LYP) = -2210.08159215 A.U. after 14 cycles Convg = 0.5586D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521078736638D+03 PE=-1.267398956339D+04 EE= 5.297703130434D+03 Leave Link 502 at Wed Jul 30 04:48:31 2008, MaxMem= 1009254400 cpu: 2138.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6728 LenP2D= 26069. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 04:48:53 2008, MaxMem= 1009254400 cpu: 43.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 04:49:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 04:51:39 2008, MaxMem= 1009254400 cpu: 571.5 (Enter /share/apps//g03/l716.exe) Dipole = 5.93732153D-02 1.15922002D-03-3.92934339D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001006289 -0.000844453 0.001070550 2 29 0.001275429 0.000993535 0.000719506 3 29 -0.000922264 0.000593969 0.000335643 4 29 -0.000948413 -0.000420937 -0.002350311 5 29 0.000904400 -0.000589661 0.000396601 6 29 -0.000947987 0.001032168 0.000586451 7 29 -0.000837868 0.001011222 -0.001352246 8 29 -0.000134936 -0.000415628 0.000466217 9 29 -0.000302356 0.000001390 -0.001077915 10 29 0.001217713 -0.001380207 0.001459800 11 7 0.000519409 -0.000090446 0.001276315 12 6 0.000730878 0.000054905 -0.001069108 13 6 -0.001822392 0.000088168 -0.001455408 14 6 -0.000149093 -0.000002709 0.000281068 15 1 -0.000155312 0.000000215 0.000102387 16 6 0.000017176 -0.000033495 0.000805498 17 1 0.000260656 -0.000002011 0.000123522 18 6 0.000273337 0.000014437 -0.000562333 19 1 -0.000010600 -0.000002227 0.000065647 20 1 0.000043595 -0.000006883 0.000020360 21 1 -0.000017660 -0.000001350 0.000157754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350311 RMS 0.000782864 Leave Link 716 at Wed Jul 30 04:51:51 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001448123 RMS 0.000228198 Search for a local minimum. Step number 51 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 50 51 Trust test= 1.33D+00 RLast= 1.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00238 0.00459 0.00900 0.01842 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02142 Eigenvalues --- 0.02177 0.02209 0.02341 0.02517 0.02705 Eigenvalues --- 0.03064 0.03834 0.04076 0.05159 0.05865 Eigenvalues --- 0.06242 0.06920 0.07537 0.07664 0.07757 Eigenvalues --- 0.08029 0.08481 0.08881 0.09293 0.09535 Eigenvalues --- 0.09634 0.10277 0.10814 0.11313 0.11632 Eigenvalues --- 0.12091 0.12895 0.15997 0.16002 0.16029 Eigenvalues --- 0.16133 0.16579 0.19669 0.22025 0.23051 Eigenvalues --- 0.24791 0.33178 0.33639 0.33968 0.34031 Eigenvalues --- 0.36581 0.41037 0.44317 0.45617 0.46027 Eigenvalues --- 0.54798 0.784431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64242836D-04. Quartic linear search produced a step of 0.58280. Iteration 1 RMS(Cart)= 0.01052712 RMS(Int)= 0.00018073 Iteration 2 RMS(Cart)= 0.00010510 RMS(Int)= 0.00009423 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75337 -0.00040 -0.02166 -0.01198 -0.03335 4.72002 R2 5.01047 -0.00033 0.02150 -0.00231 0.01920 5.02966 R3 6.94534 -0.00001 0.01908 0.06213 0.08092 7.02627 R4 4.74014 -0.00006 -0.00682 0.00115 -0.00542 4.73472 R5 3.85882 0.00030 -0.00205 -0.00037 -0.00242 3.85640 R6 7.63166 -0.00057 -0.00438 -0.02523 -0.02963 7.60203 R7 4.57333 0.00135 -0.01660 0.01904 0.00244 4.57578 R8 5.25247 0.00026 0.01125 0.00449 0.01579 5.26825 R9 4.78071 -0.00055 0.00030 -0.02421 -0.02386 4.75685 R10 4.68259 -0.00007 -0.00692 -0.00429 -0.01112 4.67147 R11 4.90747 0.00009 0.00894 0.00719 0.01609 4.92357 R12 4.73125 0.00009 -0.00302 -0.00093 -0.00397 4.72728 R13 4.80939 -0.00063 -0.01770 -0.01208 -0.02964 4.77975 R14 4.65235 0.00034 0.00221 0.00011 0.00246 4.65481 R15 4.71071 -0.00031 -0.00309 -0.00273 -0.00578 4.70493 R16 4.88225 -0.00048 -0.00800 -0.00313 -0.01118 4.87108 R17 4.73642 0.00032 -0.00334 0.00456 0.00116 4.73758 R18 4.96787 -0.00035 -0.01189 -0.00579 -0.01763 4.95024 R19 4.77748 0.00066 -0.00113 0.00414 0.00286 4.78034 R20 4.58651 -0.00018 -0.00428 -0.00571 -0.01001 4.57649 R21 4.62432 -0.00057 -0.00051 -0.00284 -0.00370 4.62062 R22 4.70245 -0.00034 -0.00025 -0.00025 -0.00051 4.70195 R23 4.66942 0.00004 0.00510 0.00259 0.00793 4.67736 R24 4.78930 0.00043 -0.00288 0.00177 -0.00128 4.78803 R25 4.81283 0.00025 0.01088 0.00634 0.01720 4.83003 R26 2.57127 0.00079 0.00204 0.00165 0.00369 2.57496 R27 2.56980 0.00145 0.00149 0.00182 0.00331 2.57311 R28 2.65252 -0.00021 -0.00086 -0.00060 -0.00146 2.65106 R29 2.05205 -0.00010 -0.00053 -0.00034 -0.00087 2.05118 R30 2.65434 -0.00058 -0.00069 -0.00093 -0.00162 2.65272 R31 2.05164 -0.00011 -0.00056 -0.00036 -0.00092 2.05072 R32 2.66107 0.00004 0.00035 0.00007 0.00042 2.66150 R33 2.05122 -0.00005 -0.00014 -0.00008 -0.00022 2.05100 R34 2.65952 0.00039 0.00029 0.00045 0.00074 2.66025 R35 2.05121 -0.00005 -0.00016 -0.00009 -0.00025 2.05096 R36 2.05360 -0.00015 -0.00055 -0.00043 -0.00097 2.05263 A1 1.43845 -0.00012 -0.00416 -0.00384 -0.00809 1.43035 A2 2.66532 0.00017 0.00077 0.00408 0.00454 2.66986 A3 1.05090 0.00007 0.00265 -0.01266 -0.01021 1.04070 A4 2.33668 -0.00013 -0.01266 0.00857 -0.00396 2.33272 A5 2.13706 -0.00005 -0.00264 0.00271 -0.00002 2.13704 A6 2.57730 -0.00007 0.00167 -0.00507 -0.00370 2.57360 A7 1.35874 0.00002 -0.00186 0.00114 -0.00073 1.35802 A8 1.00811 -0.00006 0.00009 0.00196 0.00203 1.01014 A9 1.79024 0.00004 -0.00123 0.00369 0.00248 1.79272 A10 1.61291 0.00012 0.00421 0.00080 0.00499 1.61789 A11 1.44022 0.00002 0.00445 -0.00323 0.00109 1.44131 A12 1.07558 0.00000 0.00478 0.00239 0.00722 1.08280 A13 1.70951 -0.00010 0.00110 0.00416 0.00527 1.71478 A14 2.24519 -0.00007 0.00579 -0.00420 0.00147 2.24667 A15 2.06881 -0.00024 0.00251 -0.01057 -0.00808 2.06074 A16 1.71351 0.00004 0.00007 0.00399 0.00405 1.71756 A17 1.08890 -0.00017 0.00185 -0.00032 0.00154 1.09044 A18 1.44070 0.00009 0.00356 -0.00322 0.00028 1.44098 A19 2.66465 -0.00018 -0.00154 -0.00208 -0.00365 2.66099 A20 1.97198 0.00002 -0.00531 -0.00037 -0.00572 1.96626 A21 2.07096 -0.00005 -0.00575 -0.00229 -0.00809 2.06287 A22 1.71854 0.00003 0.00262 -0.00619 -0.00368 1.71486 A23 1.99704 -0.00026 -0.00114 0.00011 -0.00104 1.99600 A24 2.07813 0.00017 -0.00125 -0.00048 -0.00172 2.07641 A25 2.13105 0.00024 0.00979 0.00664 0.01646 2.14750 A26 1.70936 0.00019 -0.00056 -0.00660 -0.00726 1.70210 A27 1.40635 0.00018 0.00482 -0.00252 0.00224 1.40859 A28 1.12096 0.00012 0.00565 -0.01268 -0.00714 1.11382 A29 2.64694 0.00008 -0.00356 0.01760 0.01378 2.66072 A30 2.10661 -0.00015 -0.00995 -0.00059 -0.01050 2.09611 A31 2.11059 -0.00012 -0.00212 0.00122 -0.00085 2.10974 A32 1.72732 -0.00008 -0.00105 0.00232 0.00131 1.72864 A33 2.02615 -0.00011 -0.00361 0.01345 0.00994 2.03608 A34 1.82065 -0.00005 0.00081 -0.01019 -0.00943 1.81122 A35 1.73084 -0.00004 -0.00247 -0.00751 -0.00992 1.72092 A36 1.71291 0.00008 0.00338 -0.00624 -0.00299 1.70992 A37 1.09947 0.00006 0.00427 -0.01382 -0.00973 1.08975 A38 1.43238 0.00007 0.00293 -0.00313 -0.00024 1.43214 A39 2.14841 0.00006 -0.00232 -0.00240 -0.00468 2.14373 A40 2.48517 -0.00004 0.00101 0.01283 0.01365 2.49882 A41 2.07605 -0.00010 -0.00834 -0.00151 -0.00988 2.06617 A42 2.02458 -0.00011 -0.00677 0.01147 0.00480 2.02938 A43 1.77881 -0.00016 -0.00376 0.00231 -0.00129 1.77752 A44 2.02985 0.00010 -0.00507 0.00278 -0.00232 2.02753 A45 2.52895 0.00023 0.00039 -0.00134 -0.00111 2.52784 A46 1.99863 0.00014 0.00001 -0.00104 -0.00107 1.99756 A47 2.00804 0.00002 -0.00025 0.00253 0.00226 2.01030 A48 1.71387 -0.00017 0.00079 -0.00903 -0.00828 1.70559 A49 2.09688 0.00020 -0.00607 -0.00328 -0.00936 2.08753 A50 2.11122 0.00017 0.00636 0.00396 0.01032 2.12155 A51 2.07508 -0.00037 -0.00028 -0.00069 -0.00097 2.07411 A52 2.13336 0.00000 -0.00037 -0.00005 -0.00042 2.13294 A53 2.03170 -0.00016 -0.00142 -0.00127 -0.00269 2.02901 A54 2.11812 0.00016 0.00178 0.00133 0.00311 2.12123 A55 2.13316 -0.00002 -0.00031 -0.00004 -0.00034 2.13281 A56 2.03377 -0.00027 -0.00140 -0.00163 -0.00303 2.03074 A57 2.11626 0.00028 0.00171 0.00167 0.00337 2.11963 A58 2.07467 0.00020 0.00064 0.00055 0.00120 2.07587 A59 2.09126 -0.00015 -0.00027 -0.00036 -0.00063 2.09063 A60 2.11726 -0.00005 -0.00037 -0.00020 -0.00057 2.11669 A61 2.07474 0.00016 0.00064 0.00056 0.00121 2.07595 A62 2.09061 -0.00009 -0.00038 -0.00022 -0.00060 2.09001 A63 2.11783 -0.00007 -0.00027 -0.00035 -0.00061 2.11722 A64 2.07536 0.00002 -0.00033 -0.00034 -0.00068 2.07468 A65 2.10343 0.00003 0.00013 0.00032 0.00045 2.10387 A66 2.10440 -0.00006 0.00020 0.00003 0.00023 2.10463 D1 -0.85123 -0.00010 -0.00599 -0.00134 -0.00714 -0.85837 D2 0.31388 0.00008 -0.00466 -0.00068 -0.00537 0.30851 D3 2.68685 0.00000 0.02489 -0.01382 0.01134 2.69819 D4 -2.43122 0.00018 0.02622 -0.01317 0.01311 -2.41812 D5 0.50645 -0.00019 -0.02056 -0.01363 -0.03430 0.47215 D6 -0.89230 -0.00003 -0.00379 -0.01717 -0.02079 -0.91309 D7 -1.99211 -0.00010 -0.02083 0.00142 -0.01948 -2.01160 D8 2.89232 0.00006 -0.00406 -0.00212 -0.00597 2.88635 D9 -0.63937 -0.00014 0.00670 0.00055 0.00715 -0.63222 D10 0.40446 -0.00006 0.00674 -0.00006 0.00666 0.41112 D11 2.29086 -0.00011 -0.00866 0.00827 -0.00032 2.29054 D12 -2.94850 -0.00003 -0.00862 0.00767 -0.00081 -2.94931 D13 1.37655 0.00007 -0.00024 0.01591 0.01557 1.39212 D14 -0.07722 0.00035 0.01120 0.01859 0.03000 -0.04722 D15 -2.70596 -0.00010 -0.01973 0.01067 -0.00900 -2.71496 D16 2.12346 0.00018 -0.00829 0.01335 0.00543 2.12889 D17 -1.10560 -0.00006 -0.02975 0.01299 -0.01685 -1.12246 D18 2.03712 -0.00006 -0.03224 0.01249 -0.01983 2.01728 D19 -2.84752 -0.00011 0.00014 -0.01097 -0.01077 -2.85830 D20 0.29520 -0.00011 -0.00235 -0.01148 -0.01375 0.28144 D21 2.50679 0.00004 0.00665 -0.00156 0.00505 2.51185 D22 -0.63367 0.00004 0.00417 -0.00206 0.00207 -0.63160 D23 1.63208 0.00007 0.01527 0.00935 0.02468 1.65676 D24 -1.50838 0.00007 0.01278 0.00885 0.02169 -1.48669 D25 -0.51078 0.00016 -0.00073 0.00072 0.00000 -0.51078 D26 0.48419 0.00002 -0.00048 -0.00092 -0.00151 0.48268 D27 0.27930 -0.00015 0.00463 -0.01388 -0.00925 0.27005 D28 -0.96264 0.00001 -0.00040 -0.00647 -0.00684 -0.96948 D29 -0.00023 0.00006 -0.01411 0.00860 -0.00548 -0.00571 D30 -1.04917 0.00007 -0.00565 0.01046 0.00484 -1.04433 D31 1.49085 0.00003 0.00071 0.00385 0.00454 1.49539 D32 0.24492 0.00000 0.00695 0.00077 0.00764 0.25256 D33 -0.81624 0.00006 -0.00703 -0.00266 -0.00971 -0.82595 D34 0.23549 -0.00014 -0.00574 -0.00709 -0.01292 0.22257 D35 0.24009 0.00020 -0.00276 0.00311 0.00039 0.24047 D36 1.29182 -0.00001 -0.00147 -0.00133 -0.00282 1.28899 D37 1.68656 0.00012 0.00918 0.00830 0.01747 1.70403 D38 0.54183 0.00003 -0.00104 0.00974 0.00867 0.55050 D39 1.03235 0.00020 0.00909 0.00940 0.01849 1.05084 D40 -0.11238 0.00011 -0.00112 0.01083 0.00969 -0.10269 D41 -2.02233 0.00001 0.00130 -0.01383 -0.01247 -2.03480 D42 0.05220 -0.00004 0.00015 0.01123 0.01143 0.06363 D43 -1.29687 0.00014 0.00422 -0.00938 -0.00508 -1.30195 D44 0.77767 0.00009 0.00307 0.01568 0.01882 0.79649 D45 -0.22721 -0.00021 0.00158 -0.00290 -0.00133 -0.22854 D46 -1.42682 -0.00002 0.00300 -0.00156 0.00143 -1.42539 D47 0.69006 -0.00025 -0.00068 -0.00716 -0.00780 0.68225 D48 -0.50956 -0.00005 0.00074 -0.00582 -0.00504 -0.51459 D49 0.62066 -0.00015 0.00514 -0.00569 -0.00063 0.62003 D50 -0.58430 -0.00012 0.00192 -0.00860 -0.00672 -0.59101 D51 -0.24211 -0.00018 0.00312 -0.00263 0.00044 -0.24166 D52 -1.44706 -0.00014 -0.00010 -0.00554 -0.00565 -1.45271 D53 -1.38526 0.00044 0.01560 0.02413 0.03982 -1.34544 D54 0.03776 0.00018 -0.00606 0.02786 0.02183 0.05959 D55 -0.61165 0.00006 0.01844 0.00958 0.02818 -0.58348 D56 0.81137 -0.00020 -0.00322 0.01331 0.01018 0.82156 D57 1.95206 0.00000 -0.00047 0.00173 0.00131 1.95337 D58 1.19688 -0.00001 0.00341 0.01242 0.01581 1.21269 D59 0.71382 0.00018 -0.00617 0.00113 -0.00493 0.70888 D60 -0.04136 0.00017 -0.00230 0.01182 0.00957 -0.03179 D61 0.22707 0.00021 -0.00166 0.00301 0.00137 0.22844 D62 1.26524 0.00020 -0.00119 -0.00040 -0.00170 1.26354 D63 -0.84633 0.00010 0.00015 -0.00018 0.00000 -0.84633 D64 0.19185 0.00008 0.00061 -0.00360 -0.00307 0.18878 D65 -0.95722 -0.00019 0.01570 -0.00748 0.00832 -0.94890 D66 -0.14733 -0.00006 0.01427 -0.01241 0.00182 -0.14552 D67 0.08139 -0.00004 0.00203 0.00258 0.00475 0.08613 D68 0.89127 0.00010 0.00060 -0.00234 -0.00175 0.88952 D69 2.32946 -0.00006 0.00283 0.00769 0.01039 2.33985 D70 0.63919 -0.00014 0.00459 -0.01598 -0.01143 0.62776 D71 0.49775 0.00018 0.00590 0.01979 0.02556 0.52331 D72 -1.19252 0.00010 0.00766 -0.00388 0.00374 -1.18878 D73 -0.49571 0.00000 0.00336 -0.01785 -0.01448 -0.51018 D74 0.76382 -0.00014 -0.00093 -0.01159 -0.01247 0.75135 D75 -1.37517 -0.00003 0.00195 -0.01432 -0.01240 -1.38757 D76 -0.11565 -0.00016 -0.00234 -0.00805 -0.01039 -0.12604 D77 -0.94768 -0.00003 0.00187 0.00508 0.00690 -0.94078 D78 0.15143 -0.00002 -0.00277 0.00520 0.00240 0.15383 D79 0.11638 0.00015 0.00205 0.00791 0.00990 0.12628 D80 1.21550 0.00016 -0.00259 0.00803 0.00541 1.22090 D81 1.25742 -0.00006 -0.00060 0.00696 0.00637 1.26379 D82 0.18239 -0.00003 -0.00237 0.00586 0.00352 0.18591 D83 0.11576 0.00015 0.00227 0.00803 0.01028 0.12604 D84 -0.95927 0.00018 0.00051 0.00692 0.00744 -0.95184 D85 -0.52795 -0.00017 0.00092 -0.01898 -0.01809 -0.54603 D86 0.73582 -0.00015 -0.00162 -0.01187 -0.01344 0.72238 D87 -1.37849 -0.00017 0.00055 -0.01488 -0.01434 -1.39283 D88 -0.11472 -0.00016 -0.00199 -0.00777 -0.00969 -0.12441 D89 -2.08884 -0.00017 -0.00258 -0.00198 -0.00444 -2.09329 D90 0.07541 0.00012 -0.00270 0.00462 0.00197 0.07738 D91 -1.33770 -0.00020 0.00125 -0.01140 -0.01017 -1.34787 D92 0.82655 0.00009 0.00113 -0.00481 -0.00376 0.82279 D93 0.62055 -0.00025 -0.01675 -0.01554 -0.03253 0.58803 D94 -0.11619 -0.00038 -0.00980 -0.01482 -0.02491 -0.14111 D95 -0.38206 -0.00001 -0.00332 -0.00655 -0.00981 -0.39186 D96 -1.11880 -0.00014 0.00363 -0.00582 -0.00220 -1.12100 D97 -3.14026 0.00000 -0.00234 -0.00054 -0.00285 3.14008 D98 0.00067 0.00000 -0.00251 -0.00045 -0.00294 -0.00226 D99 0.00023 0.00000 0.00011 -0.00005 0.00006 0.00029 D100 3.14116 0.00000 -0.00006 0.00004 -0.00003 3.14113 D101 3.14045 0.00000 0.00226 0.00047 0.00276 -3.13998 D102 -0.00149 0.00001 0.00236 0.00062 0.00300 0.00151 D103 -0.00003 0.00000 -0.00018 -0.00002 -0.00020 -0.00023 D104 3.14122 0.00000 -0.00008 0.00013 0.00005 3.14126 D105 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D106 3.14148 0.00000 0.00005 0.00009 0.00014 -3.14157 D107 -3.14125 0.00000 0.00018 0.00000 0.00019 -3.14106 D108 0.00059 0.00000 0.00023 -0.00001 0.00023 0.00082 D109 -0.00004 0.00000 0.00013 0.00004 0.00017 0.00013 D110 3.14126 0.00000 0.00015 -0.00004 0.00012 3.14138 D111 -3.14128 0.00000 0.00002 -0.00011 -0.00008 -3.14136 D112 0.00003 0.00000 0.00005 -0.00019 -0.00014 -0.00011 D113 0.00027 0.00000 -0.00005 -0.00006 -0.00011 0.00016 D114 -3.14126 0.00000 -0.00020 -0.00009 -0.00029 -3.14155 D115 -3.14157 0.00000 -0.00010 -0.00006 -0.00016 3.14146 D116 0.00009 0.00000 -0.00025 -0.00009 -0.00034 -0.00025 D117 -0.00008 0.00000 -0.00001 0.00000 -0.00002 -0.00009 D118 3.14144 0.00000 0.00014 0.00003 0.00017 -3.14157 D119 -3.14138 0.00000 -0.00004 0.00008 0.00004 -3.14134 D120 0.00014 0.00000 0.00011 0.00011 0.00023 0.00037 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.068173 0.001800 NO RMS Displacement 0.010505 0.001200 NO Predicted change in Energy=-1.122704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 04:52:03 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.682147 -0.200095 -0.060616 2 29 0 -0.944518 0.049757 6.407774 3 29 0 2.291933 0.107095 4.019223 4 29 0 -1.928834 -0.179066 4.207336 5 29 0 0.268956 -1.288662 4.284529 6 29 0 1.533634 -1.342052 1.991105 7 29 0 -0.820135 -0.776292 2.059566 8 29 0 -1.382352 1.617270 2.441302 9 29 0 0.999533 1.041889 2.092124 10 29 0 0.095201 1.276552 4.471192 11 7 0 0.311476 -0.101616 -2.064971 12 6 0 1.353447 -0.101113 -2.943039 13 6 0 -0.958280 -0.038053 -2.552533 14 6 0 1.161424 -0.036995 -4.331236 15 1 0 2.347040 -0.152564 -2.509101 16 6 0 -1.228850 0.028166 -3.928379 17 1 0 -1.757068 -0.041289 -1.817980 18 6 0 -0.152081 0.028780 -4.835197 19 1 0 2.020169 -0.039090 -4.994950 20 1 0 -2.256715 0.077356 -4.273334 21 1 0 -0.330815 0.079220 -5.905408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.674469 0.000000 3 Cu 4.396688 4.022819 0.000000 4 Cu 5.003307 2.421397 4.234636 0.000000 5 Cu 4.498444 2.787839 2.472036 2.463217 0.000000 6 Cu 2.497729 5.252174 2.605439 4.272341 2.619553 7 Cu 2.661584 4.427724 3.782274 2.489740 2.529645 8 Cu 3.718140 4.287388 4.274440 2.577662 3.816903 9 Cu 2.505504 4.836165 2.501569 3.813159 3.282050 10 Cu 4.802320 2.517219 2.529335 2.507022 2.577859 11 N 2.040719 8.566670 6.401811 6.660842 6.459647 12 C 2.961216 9.630218 7.028314 7.868119 7.404332 13 C 2.987794 8.960748 7.333003 6.830643 7.058014 14 C 4.300523 10.943895 8.427869 9.081689 8.751833 15 H 2.961284 9.507152 6.533719 7.962055 7.194621 16 C 4.320139 10.340085 8.692901 8.168401 8.451587 17 H 3.010534 8.266289 7.105587 6.029338 6.549911 18 C 4.852314 11.270883 9.185864 9.217779 9.224009 19 H 5.115063 11.782163 9.019453 10.014802 9.525592 20 H 5.144015 10.761445 9.458203 8.490879 9.026741 21 H 5.938493 12.328501 10.265373 10.241482 10.298817 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421776 0.000000 8 Cu 4.178904 2.488162 0.000000 9 Cu 2.445126 2.572554 2.475150 0.000000 10 Cu 3.882912 3.296657 2.533714 2.555943 0.000000 11 N 4.414080 4.329842 5.111762 4.366058 6.683378 12 C 5.090989 5.496033 6.279216 5.175382 7.645388 13 C 5.343659 4.672851 5.278098 5.154818 7.222930 14 C 6.466352 6.731678 7.421230 6.515348 8.963535 15 H 4.725290 5.593993 6.445709 4.941029 7.472459 16 C 6.674511 6.055550 6.566707 6.499214 8.594438 17 H 5.199022 4.056283 4.586143 4.905205 6.687397 18 C 7.163743 6.973679 7.548795 7.095096 9.392921 19 H 7.123158 7.640483 8.343771 7.241328 9.749064 20 H 7.458194 6.549664 6.944219 7.214745 9.134348 21 H 8.237177 8.025717 8.552127 8.164378 10.454133 11 12 13 14 15 11 N 0.000000 12 C 1.362611 0.000000 13 C 1.361630 2.345326 0.000000 14 C 2.421269 1.402881 2.767115 0.000000 15 H 2.084075 1.085438 3.307588 2.176974 0.000000 16 C 2.421102 2.766923 1.403761 2.424860 3.851493 17 H 2.084111 3.308269 1.085192 3.851502 4.163380 18 C 2.811769 2.421519 2.421772 1.408403 3.418950 19 H 3.392391 2.158403 3.851825 1.085340 2.509813 20 H 3.391829 3.851599 2.158798 3.420542 4.935579 21 H 3.897973 3.412461 3.413097 2.172164 4.331227 16 17 18 19 20 16 C 0.000000 17 H 2.176609 0.000000 18 C 1.407746 3.418259 0.000000 19 H 3.420265 4.935652 2.179174 0.000000 20 H 1.085321 2.508484 2.178884 4.338897 0.000000 21 H 2.172030 4.330795 1.086204 2.523896 2.524433 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3025269 0.0894877 0.0813330 Leave Link 202 at Wed Jul 30 04:52:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3646.2991724287 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 04:52:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6725 LenP2D= 26060. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 04:52:42 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 04:52:54 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2342.54572270698 Leave Link 401 at Wed Jul 30 04:53:20 2008, MaxMem= 1009254400 cpu: 55.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08142966585 DIIS: error= 5.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08142966585 IErMin= 1 ErrMin= 5.78D-04 ErrMax= 5.78D-04 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.81D-04 MaxDP=7.06D-03 OVMax= 5.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-04 CP: 1.00D+00 E= -2210.08172809250 Delta-E= -0.000298426652 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08172809250 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.103D+00 0.897D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D+00 0.897D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.49D-05 MaxDP=3.56D-03 DE=-2.98D-04 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.32D-05 CP: 1.00D+00 1.00D+00 E= -2210.08168879216 Delta-E= 0.000039300344 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08172809250 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.178D-01 0.682D+00 0.335D+00 Coeff-En: 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.624D-02 0.710D+00 0.297D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.92D-03 DE= 3.93D-05 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 1.03D+00 4.50D-01 E= -2210.08174459846 Delta-E= -0.000055806299 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08174459846 IErMin= 4 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.406D+00 0.173D+00 0.435D+00 Coeff: -0.142D-01 0.406D+00 0.173D+00 0.435D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=3.54D-04 DE=-5.58D-05 OVMax= 7.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.89D-06 CP: 1.00D+00 1.04D+00 4.09D-01 7.44D-01 E= -2210.08174591732 Delta-E= -0.000001318862 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08174591732 IErMin= 5 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.143D+00 0.508D-01 0.336D+00 0.477D+00 Coeff: -0.630D-02 0.143D+00 0.508D-01 0.336D+00 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.40D-04 DE=-1.32D-06 OVMax= 2.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.04D+00 4.20D-01 7.35D-01 7.29D-01 E= -2210.08174616368 Delta-E= -0.000000246361 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08174616368 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-03-0.340D-02-0.126D-01 0.154D+00 0.357D+00 0.506D+00 Coeff: -0.844D-03-0.340D-02-0.126D-01 0.154D+00 0.357D+00 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.76D-05 DE=-2.46D-07 OVMax= 9.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.04D+00 4.17D-01 7.65D-01 7.94D-01 CP: 7.22D-01 E= -2210.08174623151 Delta-E= -0.000000067830 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08174623151 IErMin= 7 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.225D-01-0.171D-01 0.676D-01 0.200D+00 0.367D+00 Coeff-Com: 0.405D+00 Coeff: 0.218D-03-0.225D-01-0.171D-01 0.676D-01 0.200D+00 0.367D+00 Coeff: 0.405D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.08D-05 DE=-6.78D-08 OVMax= 4.99D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.91D-07 CP: 1.00D+00 1.04D+00 4.17D-01 7.93D-01 7.94D-01 CP: 7.16D-01 6.98D-01 E= -2210.08174624501 Delta-E= -0.000000013497 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08174624501 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.167D-01-0.103D-01 0.194D-01 0.821D-01 0.168D+00 Coeff-Com: 0.282D+00 0.475D+00 Coeff: 0.349D-03-0.167D-01-0.103D-01 0.194D-01 0.821D-01 0.168D+00 Coeff: 0.282D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=9.20D-06 DE=-1.35D-08 OVMax= 2.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 1.04D+00 4.18D-01 7.97D-01 8.03D-01 CP: 7.08D-01 7.47D-01 7.26D-01 E= -2210.08174624697 Delta-E= -0.000000001964 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08174624697 IErMin= 9 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.614D-02-0.318D-02-0.140D-03 0.159D-01 0.379D-01 Coeff-Com: 0.892D-01 0.304D+00 0.562D+00 Coeff: 0.175D-03-0.614D-02-0.318D-02-0.140D-03 0.159D-01 0.379D-01 Coeff: 0.892D-01 0.304D+00 0.562D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.24D-06 DE=-1.96D-09 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.04D+00 4.19D-01 7.98D-01 8.11D-01 CP: 7.20D-01 7.20D-01 7.66D-01 8.76D-01 E= -2210.08174624721 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08174624721 IErMin=10 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-04-0.150D-02-0.626D-03-0.229D-02-0.170D-02-0.108D-02 Coeff-Com: 0.144D-01 0.120D+00 0.391D+00 0.482D+00 Coeff: 0.602D-04-0.150D-02-0.626D-03-0.229D-02-0.170D-02-0.108D-02 Coeff: 0.144D-01 0.120D+00 0.391D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=2.01D-06 DE=-2.43D-10 OVMax= 7.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.92D-08 CP: 1.00D+00 1.04D+00 4.19D-01 7.98D-01 8.11D-01 CP: 7.23D-01 7.31D-01 8.04D-01 8.97D-01 7.49D-01 E= -2210.08174624741 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08174624741 IErMin=11 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-06 0.680D-03 0.456D-03-0.206D-02-0.691D-02-0.143D-01 Coeff-Com: -0.159D-01 0.604D-02 0.186D+00 0.408D+00 0.438D+00 Coeff: -0.796D-06 0.680D-03 0.456D-03-0.206D-02-0.691D-02-0.143D-01 Coeff: -0.159D-01 0.604D-02 0.186D+00 0.408D+00 0.438D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=9.84D-07 DE=-1.96D-10 OVMax= 3.67D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.04D+00 4.19D-01 7.99D-01 8.10D-01 CP: 7.22D-01 7.41D-01 8.14D-01 9.35D-01 8.03D-01 CP: 7.89D-01 E= -2210.08174624743 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08174624743 IErMin=12 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-05 0.608D-03 0.356D-03-0.911D-03-0.407D-02-0.927D-02 Coeff-Com: -0.110D-01-0.127D-01 0.579D-01 0.191D+00 0.239D+00 0.550D+00 Coeff: -0.797D-05 0.608D-03 0.356D-03-0.911D-03-0.407D-02-0.927D-02 Coeff: -0.110D-01-0.127D-01 0.579D-01 0.191D+00 0.239D+00 0.550D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=3.42D-07 DE=-1.64D-11 OVMax= 1.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.04D+00 4.19D-01 7.98D-01 8.11D-01 CP: 7.21D-01 7.44D-01 8.16D-01 9.63D-01 8.03D-01 CP: 8.18D-01 8.36D-01 E= -2210.08174624740 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08174624743 IErMin=13 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 5.81D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.286D-03 0.147D-03-0.169D-03-0.138D-02-0.331D-02 Coeff-Com: -0.493D-02-0.104D-01 0.332D-02 0.632D-01 0.733D-01 0.395D+00 Coeff-Com: 0.485D+00 Coeff: -0.543D-05 0.286D-03 0.147D-03-0.169D-03-0.138D-02-0.331D-02 Coeff: -0.493D-02-0.104D-01 0.332D-02 0.632D-01 0.733D-01 0.395D+00 Coeff: 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.80D-07 DE= 2.82D-11 OVMax= 8.76D-07 SCF Done: E(RB+HF-LYP) = -2210.08174625 A.U. after 13 cycles Convg = 0.9614D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521059783145D+03 PE=-1.267630460731D+04 EE= 5.298863905493D+03 Leave Link 502 at Wed Jul 30 05:01:45 2008, MaxMem= 1009254400 cpu: 1949.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6725 LenP2D= 26060. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 05:02:07 2008, MaxMem= 1009254400 cpu: 40.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:02:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 05:04:50 2008, MaxMem= 1009254400 cpu: 566.1 (Enter /share/apps//g03/l716.exe) Dipole = 5.38136811D-02 4.16541499D-04-3.94055693D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000168845 -0.000657290 0.000476581 2 29 0.001049683 0.000811069 0.000922841 3 29 -0.000158658 0.000448411 0.000267968 4 29 -0.001024817 -0.000489225 -0.002016966 5 29 0.000532850 -0.000679354 0.000544437 6 29 -0.000111366 0.000575615 0.001123417 7 29 -0.001367134 0.000656180 -0.001458315 8 29 -0.000023990 -0.000201985 0.000313763 9 29 -0.000170157 0.000652970 -0.000706572 10 29 0.001057517 -0.001125174 0.000993775 11 7 0.000699050 -0.000072130 -0.000512230 12 6 -0.001102465 0.000070956 0.000362867 13 6 0.000371313 -0.000011313 -0.000135631 14 6 -0.000119796 0.000025884 -0.000374206 15 1 0.000246949 -0.000013452 -0.000058851 16 6 -0.000105249 0.000002427 0.000011943 17 1 -0.000180173 0.000008209 0.000123427 18 6 0.000302682 -0.000013250 0.000365906 19 1 0.000064781 0.000008100 -0.000036644 20 1 -0.000065204 0.000002664 -0.000044685 21 1 -0.000064663 0.000000688 -0.000162823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016966 RMS 0.000608234 Leave Link 716 at Wed Jul 30 05:05:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001258119 RMS 0.000187975 Search for a local minimum. Step number 52 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 51 52 Trust test= 1.37D+00 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00267 0.00470 0.00870 0.01592 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02338 0.02413 0.02607 Eigenvalues --- 0.03068 0.03755 0.03853 0.05157 0.05811 Eigenvalues --- 0.06230 0.07006 0.07524 0.07648 0.07796 Eigenvalues --- 0.08045 0.08435 0.08675 0.09323 0.09497 Eigenvalues --- 0.09724 0.10272 0.10707 0.11331 0.11617 Eigenvalues --- 0.12065 0.12986 0.15991 0.16001 0.16011 Eigenvalues --- 0.16133 0.16497 0.20032 0.22026 0.23295 Eigenvalues --- 0.24722 0.33178 0.33641 0.33968 0.34047 Eigenvalues --- 0.36611 0.41036 0.44322 0.45662 0.45990 Eigenvalues --- 0.54722 0.833161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.35359267D-05. Quartic linear search produced a step of 0.63256. Iteration 1 RMS(Cart)= 0.00591899 RMS(Int)= 0.00009262 Iteration 2 RMS(Cart)= 0.00004219 RMS(Int)= 0.00008148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72002 0.00014 -0.02109 0.00060 -0.02018 4.69985 R2 5.02966 -0.00016 0.01214 -0.00158 0.01054 5.04021 R3 7.02627 -0.00007 0.05119 -0.01697 0.03397 7.06024 R4 4.73472 0.00026 -0.00343 0.00171 -0.00152 4.73320 R5 3.85640 0.00044 -0.00153 0.00120 -0.00033 3.85607 R6 7.60203 -0.00031 -0.01875 -0.01258 -0.03136 7.57067 R7 4.57578 0.00126 0.00155 0.01508 0.01667 4.59244 R8 5.26825 0.00020 0.00999 -0.00899 0.00104 5.26929 R9 4.75685 -0.00036 -0.01509 -0.01433 -0.02940 4.72746 R10 4.67147 0.00019 -0.00704 0.00404 -0.00296 4.66852 R11 4.92357 0.00005 0.01018 0.00015 0.01033 4.93390 R12 4.72728 0.00026 -0.00251 0.00445 0.00192 4.72920 R13 4.77975 -0.00040 -0.01875 -0.00613 -0.02475 4.75500 R14 4.65481 0.00034 0.00155 0.00688 0.00860 4.66341 R15 4.70493 -0.00026 -0.00366 -0.00432 -0.00799 4.69694 R16 4.87108 -0.00029 -0.00707 -0.00753 -0.01468 4.85640 R17 4.73758 0.00040 0.00074 0.00756 0.00829 4.74587 R18 4.95024 -0.00030 -0.01115 -0.00573 -0.01679 4.93345 R19 4.78034 0.00081 0.00181 0.01074 0.01234 4.79268 R20 4.57649 0.00015 -0.00633 -0.00177 -0.00818 4.56831 R21 4.62062 -0.00025 -0.00234 -0.00183 -0.00444 4.61618 R22 4.70195 -0.00019 -0.00032 -0.00262 -0.00291 4.69903 R23 4.67736 0.00008 0.00502 -0.00505 0.00012 4.67748 R24 4.78803 0.00040 -0.00081 0.00855 0.00760 4.79563 R25 4.83003 0.00011 0.01088 0.00378 0.01466 4.84469 R26 2.57496 -0.00053 0.00233 -0.00011 0.00222 2.57718 R27 2.57311 -0.00003 0.00209 0.00030 0.00240 2.57551 R28 2.65106 0.00025 -0.00093 0.00015 -0.00077 2.65029 R29 2.05118 0.00020 -0.00055 0.00014 -0.00040 2.05078 R30 2.65272 -0.00001 -0.00102 -0.00015 -0.00118 2.65155 R31 2.05072 0.00022 -0.00058 0.00014 -0.00045 2.05027 R32 2.66150 -0.00027 0.00027 -0.00020 0.00007 2.66157 R33 2.05100 0.00007 -0.00014 0.00004 -0.00010 2.05090 R34 2.66025 -0.00005 0.00047 0.00011 0.00057 2.66083 R35 2.05096 0.00008 -0.00016 0.00004 -0.00012 2.05084 R36 2.05263 0.00017 -0.00061 0.00009 -0.00052 2.05211 A1 1.43035 -0.00012 -0.00512 -0.00175 -0.00691 1.42345 A2 2.66986 0.00019 0.00287 0.00177 0.00469 2.67455 A3 1.04070 0.00012 -0.00646 0.00526 -0.00136 1.03934 A4 2.33272 -0.00014 -0.00251 -0.00293 -0.00535 2.32738 A5 2.13704 -0.00006 -0.00001 -0.00037 -0.00045 2.13658 A6 2.57360 -0.00008 -0.00234 -0.00108 -0.00359 2.57001 A7 1.35802 0.00004 -0.00046 0.00318 0.00271 1.36073 A8 1.01014 -0.00006 0.00128 0.00122 0.00249 1.01264 A9 1.79272 -0.00002 0.00157 -0.00197 -0.00037 1.79235 A10 1.61789 0.00006 0.00316 0.00078 0.00392 1.62181 A11 1.44131 0.00001 0.00069 0.00109 0.00167 1.44299 A12 1.08280 -0.00004 0.00456 -0.00105 0.00354 1.08634 A13 1.71478 -0.00015 0.00334 -0.00280 0.00055 1.71533 A14 2.24667 -0.00003 0.00093 -0.00300 -0.00221 2.24446 A15 2.06074 -0.00023 -0.00511 -0.00322 -0.00831 2.05242 A16 1.71756 0.00004 0.00256 -0.00091 0.00165 1.71921 A17 1.09044 -0.00016 0.00097 -0.00324 -0.00226 1.08818 A18 1.44098 0.00009 0.00018 0.00339 0.00349 1.44447 A19 2.66099 -0.00017 -0.00231 -0.00317 -0.00546 2.65554 A20 1.96626 0.00000 -0.00362 0.00090 -0.00274 1.96352 A21 2.06287 -0.00002 -0.00512 -0.00029 -0.00544 2.05743 A22 1.71486 0.00006 -0.00233 0.00234 -0.00008 1.71478 A23 1.99600 -0.00023 -0.00066 -0.00475 -0.00542 1.99058 A24 2.07641 0.00016 -0.00109 0.00196 0.00085 2.07726 A25 2.14750 0.00016 0.01041 0.00266 0.01306 2.16057 A26 1.70210 0.00025 -0.00459 0.00628 0.00158 1.70368 A27 1.40859 0.00019 0.00142 0.00397 0.00534 1.41392 A28 1.11382 0.00015 -0.00452 0.00616 0.00152 1.11534 A29 2.66072 0.00002 0.00872 -0.00502 0.00355 2.66427 A30 2.09611 -0.00013 -0.00664 -0.00256 -0.00913 2.08698 A31 2.10974 -0.00020 -0.00054 -0.00271 -0.00315 2.10659 A32 1.72864 -0.00011 0.00083 -0.00316 -0.00227 1.72637 A33 2.03608 -0.00019 0.00629 -0.00694 -0.00056 2.03553 A34 1.81122 -0.00004 -0.00597 0.00238 -0.00360 1.80761 A35 1.72092 -0.00001 -0.00627 0.00217 -0.00405 1.71687 A36 1.70992 0.00008 -0.00189 0.00451 0.00252 1.71243 A37 1.08975 0.00014 -0.00615 0.00651 0.00018 1.08993 A38 1.43214 0.00008 -0.00015 0.00286 0.00265 1.43478 A39 2.14373 0.00005 -0.00296 0.00001 -0.00289 2.14085 A40 2.49882 -0.00013 0.00863 -0.00414 0.00430 2.50312 A41 2.06617 -0.00005 -0.00625 -0.00077 -0.00702 2.05915 A42 2.02938 -0.00014 0.00304 -0.00603 -0.00290 2.02648 A43 1.77752 -0.00021 -0.00082 -0.00502 -0.00569 1.77183 A44 2.02753 0.00009 -0.00147 0.00131 -0.00016 2.02737 A45 2.52784 0.00026 -0.00071 0.00333 0.00251 2.53035 A46 1.99756 0.00016 -0.00068 0.00291 0.00220 1.99975 A47 2.01030 0.00007 0.00143 -0.00171 -0.00030 2.01000 A48 1.70559 -0.00009 -0.00524 -0.00124 -0.00652 1.69907 A49 2.08753 0.00071 -0.00592 0.00022 -0.00570 2.08182 A50 2.12155 -0.00049 0.00653 0.00014 0.00667 2.12822 A51 2.07411 -0.00021 -0.00061 -0.00036 -0.00097 2.07314 A52 2.13294 0.00021 -0.00026 0.00026 0.00000 2.13294 A53 2.02901 0.00005 -0.00170 0.00012 -0.00159 2.02742 A54 2.12123 -0.00026 0.00197 -0.00038 0.00159 2.12282 A55 2.13281 0.00018 -0.00022 0.00018 -0.00004 2.13277 A56 2.03074 -0.00006 -0.00191 -0.00023 -0.00215 2.02859 A57 2.11963 -0.00012 0.00213 0.00006 0.00219 2.12182 A58 2.07587 -0.00008 0.00076 -0.00007 0.00069 2.07656 A59 2.09063 0.00003 -0.00040 -0.00008 -0.00047 2.09016 A60 2.11669 0.00005 -0.00036 0.00014 -0.00022 2.11647 A61 2.07595 -0.00009 0.00076 -0.00001 0.00075 2.07671 A62 2.09001 0.00007 -0.00038 0.00005 -0.00033 2.08968 A63 2.11722 0.00002 -0.00039 -0.00004 -0.00043 2.11679 A64 2.07468 0.00000 -0.00043 -0.00001 -0.00043 2.07425 A65 2.10387 0.00004 0.00028 0.00015 0.00043 2.10430 A66 2.10463 -0.00004 0.00014 -0.00014 0.00001 2.10464 D1 -0.85837 -0.00008 -0.00451 -0.00268 -0.00704 -0.86541 D2 0.30851 0.00013 -0.00340 0.00101 -0.00238 0.30613 D3 2.69819 -0.00003 0.00718 -0.00031 0.00713 2.70532 D4 -2.41812 0.00019 0.00829 0.00338 0.01179 -2.40633 D5 0.47215 -0.00016 -0.02170 0.00036 -0.02151 0.45064 D6 -0.91309 0.00005 -0.01315 0.00436 -0.00863 -0.92172 D7 -2.01160 -0.00011 -0.01232 -0.00152 -0.01398 -2.02558 D8 2.88635 0.00010 -0.00378 0.00248 -0.00110 2.88525 D9 -0.63222 -0.00018 0.00452 -0.00273 0.00169 -0.63053 D10 0.41112 -0.00010 0.00421 -0.00045 0.00373 0.41485 D11 2.29054 -0.00012 -0.00020 -0.00311 -0.00327 2.28727 D12 -2.94931 -0.00004 -0.00051 -0.00083 -0.00123 -2.95053 D13 1.39212 0.00001 0.00985 -0.00328 0.00649 1.39861 D14 -0.04722 0.00027 0.01898 0.00296 0.02207 -0.02515 D15 -2.71496 -0.00010 -0.00569 -0.00135 -0.00691 -2.72186 D16 2.12889 0.00016 0.00344 0.00490 0.00867 2.13757 D17 -1.12246 -0.00002 -0.01066 -0.00314 -0.01387 -1.13632 D18 2.01728 -0.00001 -0.01255 -0.00304 -0.01566 2.00162 D19 -2.85830 -0.00008 -0.00681 0.00157 -0.00516 -2.86346 D20 0.28144 -0.00006 -0.00870 0.00167 -0.00696 0.27449 D21 2.51185 0.00001 0.00320 -0.00050 0.00271 2.51455 D22 -0.63160 0.00003 0.00131 -0.00040 0.00091 -0.63069 D23 1.65676 0.00000 0.01561 -0.00369 0.01191 1.66867 D24 -1.48669 0.00001 0.01372 -0.00359 0.01011 -1.47658 D25 -0.51078 0.00014 0.00000 0.00146 0.00141 -0.50937 D26 0.48268 0.00006 -0.00095 0.00088 -0.00019 0.48248 D27 0.27005 -0.00012 -0.00585 0.00217 -0.00366 0.26639 D28 -0.96948 0.00001 -0.00433 0.00414 -0.00016 -0.96964 D29 -0.00571 0.00012 -0.00346 -0.00016 -0.00363 -0.00934 D30 -1.04433 0.00004 0.00306 -0.00207 0.00102 -1.04331 D31 1.49539 0.00005 0.00287 -0.00256 0.00034 1.49572 D32 0.25256 0.00000 0.00483 0.00012 0.00491 0.25747 D33 -0.82595 0.00012 -0.00614 0.00347 -0.00268 -0.82863 D34 0.22257 -0.00008 -0.00817 0.00108 -0.00711 0.21546 D35 0.24047 0.00016 0.00024 0.00405 0.00431 0.24478 D36 1.28899 -0.00004 -0.00179 0.00166 -0.00012 1.28887 D37 1.70403 0.00006 0.01105 0.00139 0.01241 1.71644 D38 0.55050 0.00003 0.00549 -0.00156 0.00393 0.55443 D39 1.05084 0.00014 0.01170 0.00312 0.01479 1.06563 D40 -0.10269 0.00011 0.00613 0.00017 0.00631 -0.09638 D41 -2.03480 0.00008 -0.00789 0.00372 -0.00411 -2.03891 D42 0.06363 -0.00009 0.00723 -0.00429 0.00298 0.06661 D43 -1.30195 0.00017 -0.00321 0.00414 0.00098 -1.30096 D44 0.79649 0.00000 0.01190 -0.00387 0.00807 0.80456 D45 -0.22854 -0.00017 -0.00084 -0.00416 -0.00504 -0.23358 D46 -1.42539 -0.00004 0.00091 -0.00017 0.00071 -1.42468 D47 0.68225 -0.00021 -0.00494 -0.00500 -0.00992 0.67233 D48 -0.51459 -0.00008 -0.00319 -0.00101 -0.00417 -0.51877 D49 0.62003 -0.00016 -0.00040 -0.00222 -0.00265 0.61738 D50 -0.59101 -0.00010 -0.00425 -0.00063 -0.00490 -0.59592 D51 -0.24166 -0.00014 0.00028 -0.00364 -0.00336 -0.24502 D52 -1.45271 -0.00008 -0.00357 -0.00205 -0.00561 -1.45832 D53 -1.34544 0.00039 0.02519 -0.00019 0.02514 -1.32030 D54 0.05959 0.00012 0.01381 -0.00545 0.00835 0.06794 D55 -0.58348 0.00006 0.01782 -0.00325 0.01480 -0.56868 D56 0.82156 -0.00021 0.00644 -0.00851 -0.00200 0.81956 D57 1.95337 0.00003 0.00083 -0.00314 -0.00231 1.95106 D58 1.21269 -0.00006 0.01000 -0.00702 0.00297 1.21567 D59 0.70888 0.00022 -0.00312 0.00367 0.00063 0.70951 D60 -0.03179 0.00013 0.00605 -0.00022 0.00590 -0.02589 D61 0.22844 0.00018 0.00087 0.00428 0.00517 0.23361 D62 1.26354 0.00023 -0.00108 0.00485 0.00367 1.26722 D63 -0.84633 0.00003 0.00000 0.00380 0.00388 -0.84245 D64 0.18878 0.00008 -0.00194 0.00437 0.00238 0.19116 D65 -0.94890 -0.00028 0.00526 -0.00199 0.00336 -0.94554 D66 -0.14552 -0.00011 0.00115 0.00079 0.00195 -0.14357 D67 0.08613 -0.00009 0.00300 -0.00023 0.00281 0.08894 D68 0.88952 0.00009 -0.00111 0.00255 0.00140 0.89092 D69 2.33985 -0.00010 0.00657 -0.00559 0.00088 2.34074 D70 0.62776 -0.00006 -0.00723 0.00186 -0.00541 0.62236 D71 0.52331 0.00009 0.01617 -0.00400 0.01204 0.53535 D72 -1.18878 0.00012 0.00237 0.00345 0.00575 -1.18303 D73 -0.51018 0.00001 -0.00916 0.00469 -0.00445 -0.51463 D74 0.75135 -0.00017 -0.00789 -0.00065 -0.00848 0.74286 D75 -1.38757 0.00000 -0.00784 0.00425 -0.00363 -1.39120 D76 -0.12604 -0.00017 -0.00657 -0.00109 -0.00766 -0.13370 D77 -0.94078 0.00000 0.00436 -0.00143 0.00291 -0.93787 D78 0.15383 -0.00001 0.00152 -0.00112 0.00038 0.15421 D79 0.12628 0.00017 0.00626 0.00123 0.00743 0.13372 D80 1.22090 0.00016 0.00342 0.00153 0.00490 1.22580 D81 1.26379 -0.00011 0.00403 -0.00305 0.00102 1.26481 D82 0.18591 -0.00005 0.00223 -0.00286 -0.00058 0.18533 D83 0.12604 0.00016 0.00650 0.00113 0.00762 0.13366 D84 -0.95184 0.00022 0.00470 0.00133 0.00601 -0.94582 D85 -0.54603 -0.00009 -0.01144 0.00274 -0.00873 -0.55477 D86 0.72238 -0.00016 -0.00850 -0.00041 -0.00890 0.71348 D87 -1.39283 -0.00011 -0.00907 0.00197 -0.00708 -1.39991 D88 -0.12441 -0.00017 -0.00613 -0.00118 -0.00725 -0.13167 D89 -2.09329 -0.00015 -0.00281 -0.00016 -0.00291 -2.09620 D90 0.07738 0.00013 0.00125 0.00131 0.00260 0.07998 D91 -1.34787 -0.00015 -0.00643 0.00261 -0.00386 -1.35174 D92 0.82279 0.00014 -0.00238 0.00408 0.00165 0.82444 D93 0.58803 -0.00016 -0.02057 -0.00334 -0.02409 0.56394 D94 -0.14111 -0.00030 -0.01576 -0.00609 -0.02205 -0.16316 D95 -0.39186 0.00000 -0.00620 0.00109 -0.00507 -0.39694 D96 -1.12100 -0.00013 -0.00139 -0.00166 -0.00304 -1.12404 D97 3.14008 0.00001 -0.00180 0.00018 -0.00160 3.13848 D98 -0.00226 0.00001 -0.00186 0.00000 -0.00184 -0.00410 D99 0.00029 0.00000 0.00004 0.00009 0.00013 0.00042 D100 3.14113 0.00000 -0.00002 -0.00009 -0.00011 3.14102 D101 -3.13998 -0.00001 0.00175 0.00005 0.00181 -3.13817 D102 0.00151 -0.00001 0.00190 0.00002 0.00193 0.00344 D103 -0.00023 0.00001 -0.00012 0.00015 0.00002 -0.00020 D104 3.14126 0.00001 0.00003 0.00011 0.00014 3.14140 D105 -0.00026 0.00000 0.00006 -0.00024 -0.00018 -0.00044 D106 -3.14157 0.00000 0.00009 -0.00018 -0.00009 3.14153 D107 -3.14106 0.00000 0.00012 -0.00005 0.00008 -3.14099 D108 0.00082 0.00000 0.00015 0.00002 0.00017 0.00098 D109 0.00013 -0.00001 0.00011 -0.00023 -0.00011 0.00002 D110 3.14138 0.00000 0.00007 -0.00011 -0.00004 3.14134 D111 -3.14136 -0.00001 -0.00005 -0.00019 -0.00023 -3.14159 D112 -0.00011 -0.00001 -0.00009 -0.00008 -0.00016 -0.00027 D113 0.00016 0.00000 -0.00007 0.00015 0.00008 0.00024 D114 -3.14155 0.00001 -0.00019 0.00013 -0.00005 3.14158 D115 3.14146 0.00000 -0.00010 0.00009 -0.00001 3.14145 D116 -0.00025 0.00001 -0.00022 0.00007 -0.00014 -0.00040 D117 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00004 D118 -3.14157 0.00000 0.00011 0.00009 0.00019 -3.14138 D119 -3.14134 0.00000 0.00003 -0.00005 -0.00002 -3.14135 D120 0.00037 0.00000 0.00014 -0.00003 0.00012 0.00049 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.040613 0.001800 NO RMS Displacement 0.005916 0.001200 NO Predicted change in Energy=-7.609347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:05:15 2008, MaxMem= 1009254400 cpu: 8.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.683311 -0.201332 -0.062002 2 29 0 -0.923027 0.050414 6.410748 3 29 0 2.287864 0.113879 4.015756 4 29 0 -1.927563 -0.182249 4.210129 5 29 0 0.274781 -1.293330 4.281259 6 29 0 1.518735 -1.337721 1.986440 7 29 0 -0.830170 -0.770777 2.059052 8 29 0 -1.387911 1.619306 2.458690 9 29 0 0.991187 1.045225 2.088541 10 29 0 0.102654 1.270701 4.482746 11 7 0 0.306909 -0.101106 -2.065024 12 6 0 1.352204 -0.101609 -2.940966 13 6 0 -0.962181 -0.037565 -2.557838 14 6 0 1.164092 -0.038506 -4.329330 15 1 0 2.343693 -0.152845 -2.502747 16 6 0 -1.227423 0.027446 -3.934144 17 1 0 -1.761956 -0.039912 -1.824705 18 6 0 -0.147686 0.027115 -4.837899 19 1 0 2.024938 -0.041327 -4.990226 20 1 0 -2.254021 0.076568 -4.282665 21 1 0 -0.323118 0.076822 -5.908410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673843 0.000000 3 Cu 4.393411 4.006224 0.000000 4 Cu 5.006809 2.430216 4.230283 0.000000 5 Cu 4.497029 2.788390 2.470472 2.467769 0.000000 6 Cu 2.487052 5.240574 2.610905 4.261089 2.610667 7 Cu 2.667163 4.429474 3.785953 2.485512 2.536175 8 Cu 3.736116 4.277418 4.266390 2.569896 3.817034 9 Cu 2.504701 4.830666 2.502585 3.811421 3.284827 10 Cu 4.812357 2.501662 2.516238 2.511408 2.577690 11 N 2.040545 8.565887 6.398929 6.661606 6.457379 12 C 2.957329 9.625712 7.022669 7.867753 7.398754 13 C 2.993938 8.969103 7.334704 6.838003 7.062597 14 C 4.297413 10.941355 8.421791 9.083026 8.746868 15 H 2.952364 9.495428 6.524197 7.956582 7.183581 16 C 4.323972 10.349396 8.692850 8.177002 8.455408 17 H 3.018694 8.278566 7.108846 6.038784 6.557603 18 C 4.853034 11.275360 9.182954 9.223806 9.223941 19 H 5.110084 11.776295 9.011157 10.014423 9.517930 20 H 5.149675 10.775960 9.460122 8.503006 9.033950 21 H 5.938919 12.333785 10.261953 10.248229 10.298745 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.417447 0.000000 8 Cu 4.173202 2.486621 0.000000 9 Cu 2.442778 2.572174 2.475214 0.000000 10 Cu 3.878233 3.303346 2.537738 2.563698 0.000000 11 N 4.405917 4.330059 5.127984 4.362845 6.693047 12 C 5.082818 5.496428 6.294923 5.171219 7.652196 13 C 5.338148 4.676612 5.300190 5.155281 7.239839 14 C 6.457762 6.732364 7.438970 6.511025 8.971810 15 H 4.715643 5.591534 6.456100 4.934022 7.473008 16 C 6.667713 6.059156 6.590000 6.498527 8.611553 17 H 5.193464 4.060290 4.608729 4.906202 6.706596 18 C 7.156210 6.976413 7.570563 7.092894 9.406572 19 H 7.114124 7.640423 8.360119 7.235896 9.754681 20 H 7.452220 6.554595 6.969652 7.215396 9.154906 21 H 8.229339 8.028448 8.574462 8.161889 10.468179 11 12 13 14 15 11 N 0.000000 12 C 1.363787 0.000000 13 C 1.362899 2.346757 0.000000 14 C 2.421934 1.402471 2.767530 0.000000 15 H 2.083930 1.085224 3.308342 2.177370 0.000000 16 C 2.421634 2.767226 1.403139 2.424843 3.851529 17 H 2.083675 3.308752 1.084956 3.851611 4.162793 18 C 2.812815 2.421693 2.422037 1.408442 3.419399 19 H 3.392935 2.157701 3.852195 1.085287 2.510298 20 H 3.392324 3.851853 2.157986 3.420368 4.935556 21 H 3.898745 3.412370 3.412890 2.172231 4.331648 16 17 18 19 20 16 C 0.000000 17 H 2.177153 0.000000 18 C 1.408050 3.419020 0.000000 19 H 3.420218 4.935696 2.179032 0.000000 20 H 1.085257 2.509435 2.178848 4.338668 0.000000 21 H 2.172080 4.331343 1.085929 2.523963 2.524170 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3034476 0.0893998 0.0813344 Leave Link 202 at Wed Jul 30 05:05:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3647.0244511714 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:05:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6724 LenP2D= 26064. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 05:05:54 2008, MaxMem= 1009254400 cpu: 21.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:06:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2343.00004584422 Leave Link 401 at Wed Jul 30 05:06:30 2008, MaxMem= 1009254400 cpu: 53.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08173497246 DIIS: error= 3.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08173497246 IErMin= 1 ErrMin= 3.50D-04 ErrMax= 3.50D-04 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=4.92D-03 OVMax= 3.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 E= -2210.08184538830 Delta-E= -0.000110415837 Rises=F Damp=F DIIS: error= 8.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08184538830 IErMin= 2 ErrMin= 8.86D-05 ErrMax= 8.86D-05 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 7.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-01 0.904D+00 Coeff: 0.962D-01 0.904D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.02D-03 DE=-1.10D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.01D-05 CP: 1.00D+00 1.00D+00 E= -2210.08183087449 Delta-E= 0.000014513805 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08184538830 IErMin= 2 ErrMin= 8.86D-05 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 7.21D-06 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: -0.161D-01 0.683D+00 0.333D+00 Coeff-En: 0.000D+00 0.719D+00 0.281D+00 Coeff: -0.675D-02 0.704D+00 0.303D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=1.25D-03 DE= 1.45D-05 OVMax= 6.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.03D+00 4.61D-01 E= -2210.08185199739 Delta-E= -0.000021122893 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08185199739 IErMin= 4 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 7.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.378D+00 0.167D+00 0.468D+00 Coeff: -0.126D-01 0.378D+00 0.167D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.56D-04 DE=-2.11D-05 OVMax= 4.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 1.04D+00 4.23D-01 7.93D-01 E= -2210.08185241259 Delta-E= -0.000000415203 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08185241259 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.123D+00 0.492D-01 0.349D+00 0.485D+00 Coeff: -0.537D-02 0.123D+00 0.492D-01 0.349D+00 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=8.94D-05 DE=-4.15D-07 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.04D+00 4.33D-01 7.86D-01 7.26D-01 E= -2210.08185250527 Delta-E= -0.000000092680 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08185250527 IErMin= 6 ErrMin= 6.46D-06 ErrMax= 6.46D-06 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.571D-02-0.231D-02 0.173D+00 0.354D+00 0.470D+00 Coeff: -0.112D-02 0.571D-02-0.231D-02 0.173D+00 0.354D+00 0.470D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.74D-05 DE=-9.27D-08 OVMax= 6.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.04D+00 4.31D-01 8.07D-01 8.25D-01 CP: 7.59D-01 E= -2210.08185252522 Delta-E= -0.000000019952 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08185252522 IErMin= 7 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.233D-01-0.134D-01 0.564D-01 0.162D+00 0.348D+00 Coeff-Com: 0.470D+00 Coeff: 0.284D-03-0.233D-01-0.134D-01 0.564D-01 0.162D+00 0.348D+00 Coeff: 0.470D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=1.31D-05 DE=-2.00D-08 OVMax= 3.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.78D-07 CP: 1.00D+00 1.04D+00 4.34D-01 8.39D-01 8.12D-01 CP: 8.02D-01 6.74D-01 E= -2210.08185253058 Delta-E= -0.000000005358 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08185253058 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 5.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.189D-01-0.984D-02 0.180D-01 0.736D-01 0.188D+00 Coeff-Com: 0.351D+00 0.398D+00 Coeff: 0.397D-03-0.189D-01-0.984D-02 0.180D-01 0.736D-01 0.188D+00 Coeff: 0.351D+00 0.398D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=6.97D-06 DE=-5.36D-09 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.04D+00 4.35D-01 8.42D-01 8.20D-01 CP: 7.94D-01 7.38D-01 7.48D-01 E= -2210.08185253171 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08185253171 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.611D-02-0.284D-02-0.683D-03 0.133D-01 0.358D-01 Coeff-Com: 0.926D-01 0.244D+00 0.624D+00 Coeff: 0.170D-03-0.611D-02-0.284D-02-0.683D-03 0.133D-01 0.358D-01 Coeff: 0.926D-01 0.244D+00 0.624D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.70D-06 DE=-1.14D-09 OVMax= 1.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.91D-08 CP: 1.00D+00 1.04D+00 4.35D-01 8.44D-01 8.29D-01 CP: 8.00D-01 7.39D-01 7.96D-01 8.24D-01 E= -2210.08185253183 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08185253183 IErMin=10 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 8.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-04-0.132D-02-0.480D-03-0.318D-02-0.268D-02-0.631D-02 Coeff-Com: 0.409D-02 0.114D+00 0.472D+00 0.424D+00 Coeff: 0.589D-04-0.132D-02-0.480D-03-0.318D-02-0.268D-02-0.631D-02 Coeff: 0.409D-02 0.114D+00 0.472D+00 0.424D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=9.88D-07 DE=-1.13D-10 OVMax= 4.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.04D+00 4.35D-01 8.44D-01 8.30D-01 CP: 8.05D-01 7.44D-01 8.33D-01 8.63D-01 8.25D-01 E= -2210.08185253177 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08185253183 IErMin=11 ErrMin= 6.43D-08 ErrMax= 6.43D-08 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05 0.584D-03 0.331D-03-0.210D-02-0.549D-02-0.138D-01 Coeff-Com: -0.219D-01 0.214D-01 0.215D+00 0.302D+00 0.503D+00 Coeff: 0.279D-05 0.584D-03 0.331D-03-0.210D-02-0.549D-02-0.138D-01 Coeff: -0.219D-01 0.214D-01 0.215D+00 0.302D+00 0.503D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=4.87D-07 DE= 5.55D-11 OVMax= 2.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.04D+00 4.35D-01 8.44D-01 8.29D-01 CP: 8.06D-01 7.51D-01 8.58D-01 8.90D-01 8.65D-01 CP: 7.34D-01 E= -2210.08185253183 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08185253183 IErMin=12 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 6.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-05 0.719D-03 0.358D-03-0.868D-03-0.375D-02-0.992D-02 Coeff-Com: -0.180D-01-0.731D-02 0.753D-01 0.137D+00 0.356D+00 0.471D+00 Coeff: -0.949D-05 0.719D-03 0.358D-03-0.868D-03-0.375D-02-0.992D-02 Coeff: -0.180D-01-0.731D-02 0.753D-01 0.137D+00 0.356D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.10D-07 DE=-6.00D-11 OVMax= 1.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 1.04D+00 4.35D-01 8.44D-01 8.29D-01 CP: 8.06D-01 7.54D-01 8.64D-01 9.16D-01 8.53D-01 CP: 8.28D-01 8.33D-01 E= -2210.08185253192 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08185253192 IErMin=13 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.324D-03 0.156D-03-0.162D-03-0.130D-02-0.339D-02 Coeff-Com: -0.742D-02-0.814D-02 0.104D-01 0.381D-01 0.125D+00 0.298D+00 Coeff-Com: 0.548D+00 Coeff: -0.602D-05 0.324D-03 0.156D-03-0.162D-03-0.130D-02-0.339D-02 Coeff: -0.742D-02-0.814D-02 0.104D-01 0.381D-01 0.125D+00 0.298D+00 Coeff: 0.548D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=1.39D-07 DE=-8.28D-11 OVMax= 6.77D-07 SCF Done: E(RB+HF-LYP) = -2210.08185253 A.U. after 13 cycles Convg = 0.5591D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521049635858D+03 PE=-1.267774136108D+04 EE= 5.299585421518D+03 Leave Link 502 at Wed Jul 30 05:15:07 2008, MaxMem= 1009254400 cpu: 1991.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6724 LenP2D= 26064. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 05:15:28 2008, MaxMem= 1009254400 cpu: 40.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:15:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 05:18:11 2008, MaxMem= 1009254400 cpu: 565.3 (Enter /share/apps//g03/l716.exe) Dipole = 4.89285033D-02 1.37479685D-05-3.94180042D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000384359 -0.000506516 0.000062360 2 29 0.000596647 0.000483673 0.000890258 3 29 0.000312398 0.000235008 0.000107688 4 29 -0.000615439 -0.000505092 -0.001277477 5 29 0.000133363 -0.000592590 0.000513320 6 29 0.000555055 0.000165933 0.001431964 7 29 -0.001392758 0.000559375 -0.001419533 8 29 -0.000020402 0.000085487 0.000295838 9 29 -0.000187911 0.000822042 -0.000403051 10 29 0.000716987 -0.000748879 0.000338782 11 7 0.000726939 -0.000050422 -0.001714473 12 6 -0.002127124 0.000098399 0.001246236 13 6 0.001758650 -0.000092769 0.000877146 14 6 -0.000063631 0.000027808 -0.000730701 15 1 0.000451839 -0.000026016 -0.000154812 16 6 -0.000161491 0.000034277 -0.000536075 17 1 -0.000432214 0.000013606 0.000078881 18 6 0.000232803 -0.000024423 0.000900273 19 1 0.000097101 0.000012110 -0.000094515 20 1 -0.000120329 0.000008064 -0.000076611 21 1 -0.000076125 0.000000924 -0.000335499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127124 RMS 0.000683041 Leave Link 716 at Wed Jul 30 05:18:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001334618 RMS 0.000221589 Search for a local minimum. Step number 53 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 Trust test= 1.40D+00 RLast= 1.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00262 0.00474 0.00911 0.01303 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02176 0.02208 0.02232 0.02347 0.02627 Eigenvalues --- 0.03071 0.03637 0.03851 0.05123 0.05807 Eigenvalues --- 0.06220 0.07118 0.07460 0.07543 0.07866 Eigenvalues --- 0.08043 0.08135 0.08633 0.09317 0.09455 Eigenvalues --- 0.09802 0.10252 0.10508 0.11362 0.11629 Eigenvalues --- 0.12055 0.12901 0.15970 0.16001 0.16006 Eigenvalues --- 0.16133 0.16440 0.20069 0.22026 0.23476 Eigenvalues --- 0.24607 0.33178 0.33640 0.33968 0.34047 Eigenvalues --- 0.36569 0.41037 0.44392 0.45687 0.45995 Eigenvalues --- 0.54680 0.899271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.08135759D-05. Quartic linear search produced a step of 0.71067. Iteration 1 RMS(Cart)= 0.00475286 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00003903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69985 0.00048 -0.01434 0.00751 -0.00668 4.69317 R2 5.04021 -0.00011 0.00749 -0.00772 -0.00023 5.03997 R3 7.06024 -0.00002 0.02414 0.00742 0.03145 7.09168 R4 4.73320 0.00038 -0.00108 0.00539 0.00438 4.73758 R5 3.85607 0.00048 -0.00023 0.00233 0.00210 3.85817 R6 7.57067 -0.00006 -0.02229 -0.00148 -0.02382 7.54685 R7 4.59244 0.00088 0.01184 0.01038 0.02227 4.61472 R8 5.26929 0.00010 0.00074 -0.00304 -0.00227 5.26702 R9 4.72746 -0.00009 -0.02089 -0.00808 -0.02899 4.69846 R10 4.66852 0.00026 -0.00210 0.00485 0.00275 4.67127 R11 4.93390 -0.00005 0.00734 -0.00204 0.00530 4.93920 R12 4.72920 0.00033 0.00136 0.00383 0.00520 4.73440 R13 4.75500 -0.00019 -0.01759 0.00112 -0.01640 4.73860 R14 4.66341 0.00021 0.00611 0.00220 0.00838 4.67179 R15 4.69694 -0.00017 -0.00568 -0.00165 -0.00733 4.68960 R16 4.85640 -0.00010 -0.01043 -0.00048 -0.01092 4.84548 R17 4.74587 0.00028 0.00589 0.00513 0.01106 4.75694 R18 4.93345 -0.00023 -0.01193 -0.00172 -0.01359 4.91986 R19 4.79268 0.00076 0.00877 0.00797 0.01663 4.80931 R20 4.56831 0.00034 -0.00581 0.00241 -0.00344 4.56488 R21 4.61618 -0.00001 -0.00315 0.00007 -0.00318 4.61300 R22 4.69903 -0.00006 -0.00207 0.00051 -0.00156 4.69747 R23 4.67748 0.00009 0.00009 -0.00174 -0.00161 4.67587 R24 4.79563 0.00027 0.00540 0.00350 0.00884 4.80447 R25 4.84469 -0.00003 0.01041 -0.00119 0.00922 4.85391 R26 2.57718 -0.00133 0.00158 -0.00110 0.00048 2.57767 R27 2.57551 -0.00104 0.00170 -0.00059 0.00111 2.57662 R28 2.65029 0.00051 -0.00055 0.00049 -0.00006 2.65023 R29 2.05078 0.00035 -0.00029 0.00029 0.00001 2.05078 R30 2.65155 0.00039 -0.00084 0.00026 -0.00057 2.65098 R31 2.05027 0.00037 -0.00032 0.00030 -0.00001 2.05026 R32 2.66157 -0.00041 0.00005 -0.00025 -0.00019 2.66137 R33 2.05090 0.00013 -0.00007 0.00007 0.00000 2.05089 R34 2.66083 -0.00034 0.00041 -0.00009 0.00032 2.66115 R35 2.05084 0.00014 -0.00009 0.00008 0.00000 2.05084 R36 2.05211 0.00034 -0.00037 0.00029 -0.00008 2.05203 A1 1.42345 -0.00009 -0.00491 -0.00070 -0.00561 1.41783 A2 2.67455 0.00016 0.00333 0.00156 0.00492 2.67946 A3 1.03934 0.00010 -0.00097 -0.00215 -0.00320 1.03613 A4 2.32738 -0.00011 -0.00380 0.00391 0.00014 2.32751 A5 2.13658 -0.00005 -0.00032 0.00166 0.00130 2.13788 A6 2.57001 -0.00006 -0.00255 -0.00125 -0.00385 2.56616 A7 1.36073 0.00003 0.00192 0.00138 0.00328 1.36400 A8 1.01264 -0.00005 0.00177 0.00030 0.00205 1.01469 A9 1.79235 -0.00004 -0.00026 -0.00086 -0.00111 1.79124 A10 1.62181 0.00001 0.00279 -0.00215 0.00062 1.62244 A11 1.44299 0.00000 0.00119 -0.00217 -0.00102 1.44196 A12 1.08634 -0.00006 0.00251 -0.00166 0.00084 1.08718 A13 1.71533 -0.00014 0.00039 -0.00090 -0.00052 1.71480 A14 2.24446 0.00003 -0.00157 -0.00186 -0.00350 2.24096 A15 2.05242 -0.00014 -0.00591 -0.00415 -0.01002 2.04240 A16 1.71921 0.00005 0.00117 0.00112 0.00227 1.72147 A17 1.08818 -0.00011 -0.00160 -0.00186 -0.00347 1.08471 A18 1.44447 0.00007 0.00248 -0.00067 0.00177 1.44624 A19 2.65554 -0.00011 -0.00388 -0.00098 -0.00486 2.65068 A20 1.96352 0.00000 -0.00195 0.00007 -0.00189 1.96164 A21 2.05743 0.00000 -0.00387 0.00104 -0.00282 2.05461 A22 1.71478 0.00005 -0.00006 -0.00149 -0.00159 1.71319 A23 1.99058 -0.00014 -0.00385 -0.00115 -0.00502 1.98556 A24 2.07726 0.00013 0.00061 0.00124 0.00183 2.07909 A25 2.16057 0.00006 0.00928 -0.00054 0.00875 2.16932 A26 1.70368 0.00023 0.00112 0.00158 0.00264 1.70632 A27 1.41392 0.00015 0.00379 -0.00022 0.00355 1.41747 A28 1.11534 0.00009 0.00108 -0.00313 -0.00211 1.11323 A29 2.66427 0.00002 0.00253 0.00450 0.00699 2.67126 A30 2.08698 -0.00008 -0.00649 0.00151 -0.00494 2.08204 A31 2.10659 -0.00023 -0.00224 -0.00143 -0.00363 2.10296 A32 1.72637 -0.00009 -0.00161 -0.00056 -0.00215 1.72421 A33 2.03553 -0.00017 -0.00040 0.00168 0.00131 2.03684 A34 1.80761 -0.00005 -0.00256 -0.00285 -0.00542 1.80219 A35 1.71687 -0.00001 -0.00288 -0.00083 -0.00370 1.71317 A36 1.71243 0.00004 0.00179 -0.00136 0.00038 1.71281 A37 1.08993 0.00013 0.00013 -0.00256 -0.00252 1.08741 A38 1.43478 0.00005 0.00188 -0.00075 0.00110 1.43589 A39 2.14085 0.00002 -0.00205 -0.00018 -0.00222 2.13863 A40 2.50312 -0.00015 0.00306 0.00102 0.00394 2.50706 A41 2.05915 -0.00001 -0.00499 0.00199 -0.00300 2.05614 A42 2.02648 -0.00010 -0.00206 0.00325 0.00122 2.02770 A43 1.77183 -0.00020 -0.00405 -0.00090 -0.00489 1.76693 A44 2.02737 0.00006 -0.00011 0.00083 0.00071 2.02808 A45 2.53035 0.00021 0.00178 0.00090 0.00265 2.53299 A46 1.99975 0.00013 0.00156 0.00129 0.00282 2.00257 A47 2.01000 0.00010 -0.00021 0.00107 0.00084 2.01084 A48 1.69907 -0.00002 -0.00463 -0.00278 -0.00742 1.69164 A49 2.08182 0.00098 -0.00405 0.00359 -0.00046 2.08136 A50 2.12822 -0.00095 0.00474 -0.00359 0.00115 2.12936 A51 2.07314 -0.00004 -0.00069 0.00000 -0.00069 2.07245 A52 2.13294 0.00030 0.00000 0.00028 0.00028 2.13322 A53 2.02742 0.00018 -0.00113 0.00078 -0.00035 2.02707 A54 2.12282 -0.00048 0.00113 -0.00106 0.00007 2.12289 A55 2.13277 0.00027 -0.00003 0.00022 0.00020 2.13297 A56 2.02859 0.00011 -0.00153 0.00060 -0.00093 2.02767 A57 2.12182 -0.00037 0.00156 -0.00082 0.00073 2.12255 A58 2.07656 -0.00026 0.00049 -0.00034 0.00016 2.07671 A59 2.09016 0.00014 -0.00034 0.00008 -0.00025 2.08991 A60 2.11647 0.00011 -0.00016 0.00025 0.00009 2.11656 A61 2.07671 -0.00025 0.00054 -0.00033 0.00021 2.07692 A62 2.08968 0.00016 -0.00023 0.00020 -0.00004 2.08965 A63 2.11679 0.00009 -0.00030 0.00013 -0.00017 2.11662 A64 2.07425 -0.00002 -0.00031 0.00015 -0.00016 2.07409 A65 2.10430 0.00003 0.00030 0.00000 0.00030 2.10460 A66 2.10464 -0.00001 0.00000 -0.00015 -0.00015 2.10449 D1 -0.86541 -0.00004 -0.00500 0.00048 -0.00448 -0.86989 D2 0.30613 0.00016 -0.00169 0.00282 0.00115 0.30727 D3 2.70532 -0.00004 0.00506 -0.01018 -0.00501 2.70030 D4 -2.40633 0.00016 0.00838 -0.00784 0.00061 -2.40572 D5 0.45064 -0.00014 -0.01529 0.00102 -0.01436 0.43628 D6 -0.92172 0.00005 -0.00613 -0.00209 -0.00815 -0.92987 D7 -2.02558 -0.00010 -0.00994 0.00347 -0.00653 -2.03211 D8 2.88525 0.00009 -0.00078 0.00036 -0.00032 2.88493 D9 -0.63053 -0.00017 0.00120 -0.00379 -0.00263 -0.63316 D10 0.41485 -0.00013 0.00265 -0.00314 -0.00050 0.41435 D11 2.28727 -0.00009 -0.00232 0.00198 -0.00033 2.28694 D12 -2.95053 -0.00004 -0.00087 0.00263 0.00180 -2.94873 D13 1.39861 0.00000 0.00461 0.00370 0.00830 1.40691 D14 -0.02515 0.00017 0.01568 0.00351 0.01926 -0.00589 D15 -2.72186 -0.00008 -0.00491 0.00744 0.00260 -2.71926 D16 2.13757 0.00009 0.00616 0.00726 0.01356 2.15113 D17 -1.13632 0.00001 -0.00985 0.00973 -0.00014 -1.13646 D18 2.00162 0.00004 -0.01113 0.01074 -0.00041 2.00121 D19 -2.86346 -0.00008 -0.00367 -0.00272 -0.00637 -2.86983 D20 0.27449 -0.00005 -0.00494 -0.00171 -0.00664 0.26785 D21 2.51455 -0.00002 0.00192 -0.00275 -0.00081 2.51374 D22 -0.63069 0.00001 0.00065 -0.00174 -0.00108 -0.63177 D23 1.66867 -0.00003 0.00846 -0.00322 0.00523 1.67390 D24 -1.47658 0.00000 0.00719 -0.00221 0.00496 -1.47161 D25 -0.50937 0.00008 0.00100 0.00074 0.00171 -0.50767 D26 0.48248 0.00005 -0.00014 0.00016 -0.00004 0.48245 D27 0.26639 -0.00008 -0.00260 -0.00409 -0.00665 0.25975 D28 -0.96964 -0.00002 -0.00011 -0.00130 -0.00144 -0.97107 D29 -0.00934 0.00014 -0.00258 0.00279 0.00018 -0.00915 D30 -1.04331 0.00002 0.00073 0.00217 0.00292 -1.04039 D31 1.49572 0.00008 0.00024 0.00188 0.00215 1.49787 D32 0.25747 0.00001 0.00349 0.00192 0.00542 0.26289 D33 -0.82863 0.00013 -0.00190 0.00308 0.00117 -0.82745 D34 0.21546 -0.00003 -0.00505 0.00026 -0.00478 0.21068 D35 0.24478 0.00010 0.00306 0.00296 0.00602 0.25080 D36 1.28887 -0.00006 -0.00009 0.00014 0.00007 1.28894 D37 1.71644 0.00001 0.00882 -0.00054 0.00827 1.72471 D38 0.55443 0.00006 0.00279 0.00262 0.00542 0.55985 D39 1.06563 0.00005 0.01051 0.00106 0.01157 1.07720 D40 -0.09638 0.00010 0.00448 0.00421 0.00873 -0.08766 D41 -2.03891 0.00010 -0.00292 -0.00191 -0.00481 -2.04372 D42 0.06661 -0.00008 0.00212 0.00234 0.00447 0.07108 D43 -1.30096 0.00014 0.00070 -0.00210 -0.00138 -1.30234 D44 0.80456 -0.00004 0.00574 0.00215 0.00789 0.81246 D45 -0.23358 -0.00010 -0.00358 -0.00269 -0.00628 -0.23986 D46 -1.42468 -0.00007 0.00050 -0.00207 -0.00159 -1.42627 D47 0.67233 -0.00013 -0.00705 -0.00387 -0.01090 0.66143 D48 -0.51877 -0.00009 -0.00297 -0.00325 -0.00621 -0.52498 D49 0.61738 -0.00014 -0.00188 -0.00450 -0.00639 0.61099 D50 -0.59592 -0.00007 -0.00349 -0.00337 -0.00687 -0.60279 D51 -0.24502 -0.00008 -0.00239 -0.00278 -0.00513 -0.25015 D52 -1.45832 -0.00001 -0.00399 -0.00165 -0.00561 -1.46393 D53 -1.32030 0.00030 0.01787 0.00300 0.02089 -1.29941 D54 0.06794 0.00008 0.00593 0.00716 0.01301 0.08095 D55 -0.56868 0.00009 0.01052 -0.00241 0.00824 -0.56044 D56 0.81956 -0.00013 -0.00142 0.00175 0.00037 0.81993 D57 1.95106 0.00007 -0.00164 0.00179 0.00014 1.95120 D58 1.21567 -0.00003 0.00211 0.00201 0.00413 1.21980 D59 0.70951 0.00019 0.00044 0.00415 0.00461 0.71412 D60 -0.02589 0.00009 0.00420 0.00436 0.00860 -0.01729 D61 0.23361 0.00011 0.00367 0.00285 0.00654 0.24015 D62 1.26722 0.00020 0.00261 0.00245 0.00498 1.27219 D63 -0.84245 -0.00005 0.00276 0.00057 0.00339 -0.83906 D64 0.19116 0.00004 0.00169 0.00018 0.00182 0.19298 D65 -0.94554 -0.00030 0.00239 -0.00535 -0.00293 -0.94847 D66 -0.14357 -0.00014 0.00138 -0.00459 -0.00318 -0.14675 D67 0.08894 -0.00013 0.00200 -0.00122 0.00076 0.08970 D68 0.89092 0.00003 0.00099 -0.00046 0.00052 0.89143 D69 2.34074 -0.00005 0.00063 0.00101 0.00161 2.34234 D70 0.62236 -0.00001 -0.00384 -0.00353 -0.00740 0.61495 D71 0.53535 0.00004 0.00856 0.00257 0.01108 0.54643 D72 -1.18303 0.00008 0.00409 -0.00196 0.00207 -1.18096 D73 -0.51463 -0.00003 -0.00316 -0.00500 -0.00816 -0.52280 D74 0.74286 -0.00018 -0.00603 -0.00467 -0.01068 0.73218 D75 -1.39120 -0.00002 -0.00258 -0.00349 -0.00607 -1.39727 D76 -0.13370 -0.00017 -0.00544 -0.00316 -0.00859 -0.14229 D77 -0.93787 0.00003 0.00207 0.00135 0.00340 -0.93447 D78 0.15421 0.00001 0.00027 0.00221 0.00245 0.15666 D79 0.13372 0.00017 0.00528 0.00332 0.00858 0.14230 D80 1.22580 0.00015 0.00348 0.00418 0.00763 1.23344 D81 1.26481 -0.00010 0.00073 0.00073 0.00148 1.26629 D82 0.18533 -0.00003 -0.00041 0.00127 0.00088 0.18621 D83 0.13366 0.00016 0.00541 0.00318 0.00858 0.14224 D84 -0.94582 0.00023 0.00427 0.00372 0.00798 -0.93784 D85 -0.55477 -0.00004 -0.00620 -0.00513 -0.01137 -0.56613 D86 0.71348 -0.00015 -0.00633 -0.00437 -0.01070 0.70278 D87 -1.39991 -0.00007 -0.00503 -0.00406 -0.00910 -1.40901 D88 -0.13167 -0.00018 -0.00516 -0.00330 -0.00843 -0.14010 D89 -2.09620 -0.00011 -0.00207 -0.00032 -0.00239 -2.09859 D90 0.07998 0.00012 0.00185 0.00348 0.00534 0.08533 D91 -1.35174 -0.00011 -0.00275 -0.00332 -0.00612 -1.35786 D92 0.82444 0.00012 0.00117 0.00047 0.00162 0.82606 D93 0.56394 -0.00009 -0.01712 -0.00412 -0.02133 0.54261 D94 -0.16316 -0.00017 -0.01567 -0.00365 -0.01936 -0.18251 D95 -0.39694 -0.00002 -0.00361 -0.00415 -0.00775 -0.40469 D96 -1.12404 -0.00010 -0.00216 -0.00368 -0.00578 -1.12982 D97 3.13848 0.00002 -0.00114 0.00087 -0.00027 3.13821 D98 -0.00410 0.00002 -0.00131 0.00104 -0.00027 -0.00437 D99 0.00042 0.00000 0.00009 -0.00010 -0.00001 0.00041 D100 3.14102 0.00000 -0.00008 0.00007 -0.00001 3.14101 D101 -3.13817 -0.00002 0.00129 -0.00098 0.00031 -3.13786 D102 0.00344 -0.00002 0.00137 -0.00081 0.00056 0.00400 D103 -0.00020 0.00001 0.00002 0.00002 0.00004 -0.00016 D104 3.14140 0.00001 0.00010 0.00020 0.00029 -3.14149 D105 -0.00044 0.00000 -0.00013 0.00009 -0.00003 -0.00047 D106 3.14153 0.00000 -0.00006 0.00000 -0.00007 3.14147 D107 -3.14099 0.00000 0.00006 -0.00009 -0.00003 -3.14102 D108 0.00098 -0.00001 0.00012 -0.00018 -0.00006 0.00092 D109 0.00002 0.00000 -0.00008 0.00005 -0.00003 -0.00001 D110 3.14134 0.00000 -0.00003 0.00001 -0.00002 3.14132 D111 -3.14159 -0.00001 -0.00017 -0.00013 -0.00030 3.14130 D112 -0.00027 -0.00001 -0.00011 -0.00018 -0.00029 -0.00056 D113 0.00024 0.00000 0.00006 -0.00002 0.00004 0.00028 D114 3.14158 0.00001 -0.00004 0.00006 0.00002 -3.14158 D115 3.14145 0.00000 -0.00001 0.00008 0.00008 3.14152 D116 -0.00040 0.00001 -0.00010 0.00016 0.00006 -0.00034 D117 -0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00005 D118 -3.14138 -0.00001 0.00014 -0.00013 0.00001 -3.14137 D119 -3.14135 0.00000 -0.00001 -0.00001 -0.00002 -3.14137 D120 0.00049 -0.00001 0.00008 -0.00009 0.00000 0.00049 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.033325 0.001800 NO RMS Displacement 0.004746 0.001200 NO Predicted change in Energy=-5.371176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:18:34 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.681095 -0.206267 -0.062799 2 29 0 -0.905392 0.053803 6.414099 3 29 0 2.286892 0.121444 4.015401 4 29 0 -1.929073 -0.187202 4.210155 5 29 0 0.279384 -1.295918 4.282673 6 29 0 1.509780 -1.334476 1.988611 7 29 0 -0.836638 -0.764594 2.058017 8 29 0 -1.394690 1.621871 2.473383 9 29 0 0.980794 1.046542 2.087966 10 29 0 0.107243 1.265290 4.493513 11 7 0 0.305730 -0.103362 -2.067011 12 6 0 1.352126 -0.103929 -2.942037 13 6 0 -0.963004 -0.038270 -2.562162 14 6 0 1.165893 -0.039429 -4.330561 15 1 0 2.342967 -0.156383 -2.502493 16 6 0 -1.226039 0.028137 -3.938517 17 1 0 -1.763346 -0.040352 -1.829657 18 6 0 -0.144986 0.027704 -4.840961 19 1 0 2.027771 -0.042328 -4.990109 20 1 0 -2.252075 0.078420 -4.288518 21 1 0 -0.319122 0.078496 -5.911590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673438 0.000000 3 Cu 4.395190 3.993620 0.000000 4 Cu 5.007142 2.442002 4.231732 0.000000 5 Cu 4.497981 2.787188 2.471930 2.472204 0.000000 6 Cu 2.483517 5.229275 2.613711 4.251730 2.603475 7 Cu 2.667040 4.432826 3.791155 2.481631 2.544976 8 Cu 3.752757 4.269367 4.264170 2.564116 3.819626 9 Cu 2.507018 4.822723 2.505335 3.806986 3.285702 10 Cu 4.822319 2.486319 2.507558 2.517262 2.575630 11 N 2.041655 8.568591 6.400881 6.663647 6.460756 12 C 2.958169 9.625931 7.023569 7.869374 7.400543 13 C 2.996348 8.976918 7.338369 6.842495 7.069439 14 C 4.298448 10.942880 8.422446 9.085399 8.749426 15 H 2.952358 9.492188 6.524054 7.956816 7.182994 16 C 4.325886 10.357612 8.695643 8.181777 8.462114 17 H 3.020696 8.288815 7.113038 6.043869 6.565803 18 C 4.854687 11.280748 9.184659 9.227776 9.228909 19 H 5.110656 11.775765 9.010726 10.016110 9.519077 20 H 5.151819 10.787038 9.463570 8.508956 9.042257 21 H 5.940529 12.339649 10.263445 10.252428 10.303894 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.415629 0.000000 8 Cu 4.172642 2.485793 0.000000 9 Cu 2.441096 2.565964 2.474363 0.000000 10 Cu 3.873039 3.308017 2.542415 2.568579 0.000000 11 N 4.406070 4.331061 5.146167 4.363694 6.704706 12 C 5.084328 5.497972 6.312698 5.173239 7.662368 13 C 5.338946 4.678629 5.319693 5.155469 7.254463 14 C 6.459670 6.734235 7.457221 6.512379 8.982611 15 H 4.717215 5.592679 6.472373 4.937090 7.480890 16 C 6.668753 6.061227 6.609152 6.498135 8.625967 17 H 5.193003 4.061689 4.627639 4.905039 6.722074 18 C 7.157991 6.978683 7.589648 7.093338 9.419535 19 H 7.116214 7.642159 8.377739 7.237468 9.764086 20 H 7.453200 6.556878 6.988609 7.214448 9.170557 21 H 8.231315 8.030770 8.593406 8.162095 10.481242 11 12 13 14 15 11 N 0.000000 12 C 1.364043 0.000000 13 C 1.363488 2.347007 0.000000 14 C 2.422318 1.402441 2.767569 0.000000 15 H 2.083936 1.085227 3.308619 2.177387 0.000000 16 C 2.422012 2.767191 1.402837 2.424789 3.851496 17 H 2.083599 3.308714 1.084949 3.851618 4.162689 18 C 2.813382 2.421690 2.422072 1.408339 3.419390 19 H 3.393177 2.157520 3.852231 1.085286 2.510098 20 H 3.392714 3.851821 2.157690 3.420257 4.935527 21 H 3.899269 3.412418 3.412754 2.172287 4.331724 16 17 18 19 20 16 C 0.000000 17 H 2.177310 0.000000 18 C 1.408219 3.419309 0.000000 19 H 3.420247 4.935689 2.178996 0.000000 20 H 1.085255 2.509774 2.178896 4.338651 0.000000 21 H 2.172108 4.331523 1.085887 2.524209 2.524019 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039345 0.0893000 0.0812788 Leave Link 202 at Wed Jul 30 05:18:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3646.8342214359 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:18:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26062. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 05:19:13 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:19:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2343.03267333445 Leave Link 401 at Wed Jul 30 05:19:48 2008, MaxMem= 1009254400 cpu: 51.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08185061853 DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08185061853 IErMin= 1 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=4.74D-03 OVMax= 5.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.24D-04 CP: 1.00D+00 E= -2210.08192426404 Delta-E= -0.000073645505 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08192426404 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 4.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-01 0.930D+00 Coeff: 0.704D-01 0.930D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=1.07D-03 DE=-7.36D-05 OVMax= 9.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 1.02D+00 E= -2210.08191609650 Delta-E= 0.000008167538 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08192426404 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 3.53D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: -0.133D-01 0.704D+00 0.309D+00 Coeff-En: 0.000D+00 0.725D+00 0.275D+00 Coeff: -0.640D-02 0.715D+00 0.291D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=6.15D-04 DE= 8.17D-06 OVMax= 5.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.04D+00 5.11D-01 E= -2210.08192821920 Delta-E= -0.000012122698 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08192821920 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.325D+00 0.155D+00 0.531D+00 Coeff: -0.105D-01 0.325D+00 0.155D+00 0.531D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.05D-04 DE=-1.21D-05 OVMax= 4.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 1.04D+00 4.90D-01 7.47D-01 E= -2210.08192852077 Delta-E= -0.000000301577 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08192852077 IErMin= 5 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.110D+00 0.580D-01 0.372D+00 0.465D+00 Coeff: -0.475D-02 0.110D+00 0.580D-01 0.372D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=6.02D-05 DE=-3.02D-07 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.04D+00 4.93D-01 7.59D-01 8.84D-01 E= -2210.08192857842 Delta-E= -0.000000057641 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08192857842 IErMin= 6 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03-0.161D-01-0.429D-02 0.136D+00 0.356D+00 0.529D+00 Coeff: -0.404D-03-0.161D-01-0.429D-02 0.136D+00 0.356D+00 0.529D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.78D-05 DE=-5.76D-08 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.37D-07 CP: 1.00D+00 1.04D+00 5.02D-01 8.05D-01 9.76D-01 CP: 7.33D-01 E= -2210.08192859704 Delta-E= -0.000000018623 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08192859704 IErMin= 7 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.366D-01-0.156D-01 0.415D-01 0.196D+00 0.402D+00 Coeff-Com: 0.411D+00 Coeff: 0.609D-03-0.366D-01-0.156D-01 0.415D-01 0.196D+00 0.402D+00 Coeff: 0.411D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=1.24D-05 DE=-1.86D-08 OVMax= 4.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.04D+00 5.06D-01 8.30D-01 9.91D-01 CP: 7.88D-01 7.96D-01 E= -2210.08192860206 Delta-E= -0.000000005022 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08192860206 IErMin= 8 ErrMin= 6.36D-07 ErrMax= 6.36D-07 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.222D-01-0.957D-02 0.104D-01 0.813D-01 0.185D+00 Coeff-Com: 0.245D+00 0.510D+00 Coeff: 0.473D-03-0.222D-01-0.957D-02 0.104D-01 0.813D-01 0.185D+00 Coeff: 0.245D+00 0.510D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=5.06D-06 DE=-5.02D-09 OVMax= 2.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.04D+00 5.08D-01 8.34D-01 1.00D+00 CP: 7.98D-01 8.55D-01 9.20D-01 E= -2210.08192860259 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08192860259 IErMin= 9 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.384D-02-0.157D-02-0.361D-02-0.383D-02-0.234D-02 Coeff-Com: 0.212D-01 0.391D+00 0.603D+00 Coeff: 0.134D-03-0.384D-02-0.157D-02-0.361D-02-0.383D-02-0.234D-02 Coeff: 0.212D-01 0.391D+00 0.603D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.99D-06 DE=-5.32D-10 OVMax= 2.20D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.04D+00 5.09D-01 8.37D-01 1.01D+00 CP: 8.10D-01 8.70D-01 1.07D+00 8.44D-01 E= -2210.08192860276 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08192860276 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04 0.363D-03 0.170D-03-0.338D-02-0.144D-01-0.292D-01 Coeff-Com: -0.219D-01 0.206D+00 0.441D+00 0.421D+00 Coeff: 0.335D-04 0.363D-03 0.170D-03-0.338D-02-0.144D-01-0.292D-01 Coeff: -0.219D-01 0.206D+00 0.441D+00 0.421D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=1.00D-06 DE=-1.66D-10 OVMax= 6.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.04D+00 5.09D-01 8.37D-01 1.01D+00 CP: 8.14D-01 8.88D-01 1.12D+00 8.82D-01 7.95D-01 E= -2210.08192860276 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08192860276 IErMin=11 ErrMin= 9.21D-08 ErrMax= 9.21D-08 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.166D-02 0.653D-03-0.156D-02-0.110D-01-0.246D-01 Coeff-Com: -0.271D-01 0.357D-01 0.183D+00 0.338D+00 0.505D+00 Coeff: -0.163D-04 0.166D-02 0.653D-03-0.156D-02-0.110D-01-0.246D-01 Coeff: -0.271D-01 0.357D-01 0.183D+00 0.338D+00 0.505D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=7.18D-07 DE=-3.64D-12 OVMax= 4.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.04D+00 5.09D-01 8.38D-01 1.01D+00 CP: 8.16D-01 9.04D-01 1.15D+00 9.09D-01 8.29D-01 CP: 7.42D-01 E= -2210.08192860282 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08192860282 IErMin=12 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 8.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04 0.114D-02 0.459D-03-0.352D-03-0.539D-02-0.131D-01 Coeff-Com: -0.152D-01-0.102D-01 0.570D-01 0.166D+00 0.338D+00 0.482D+00 Coeff: -0.177D-04 0.114D-02 0.459D-03-0.352D-03-0.539D-02-0.131D-01 Coeff: -0.152D-01-0.102D-01 0.570D-01 0.166D+00 0.338D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.99D-07 DE=-5.46D-11 OVMax= 1.47D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.04D+00 5.09D-01 8.38D-01 1.01D+00 CP: 8.17D-01 9.06D-01 1.15D+00 9.32D-01 8.38D-01 CP: 8.24D-01 8.75D-01 E= -2210.08192860280 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08192860282 IErMin=13 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-05 0.407D-03 0.166D-03 0.102D-03-0.121D-02-0.358D-02 Coeff-Com: -0.485D-02-0.155D-01 0.251D-02 0.536D-01 0.126D+00 0.344D+00 Coeff-Com: 0.498D+00 Coeff: -0.845D-05 0.407D-03 0.166D-03 0.102D-03-0.121D-02-0.358D-02 Coeff: -0.485D-02-0.155D-01 0.251D-02 0.536D-01 0.126D+00 0.344D+00 Coeff: 0.498D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=1.38D-07 DE= 1.27D-11 OVMax= 6.56D-07 SCF Done: E(RB+HF-LYP) = -2210.08192860 A.U. after 13 cycles Convg = 0.6098D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521045822885D+03 PE=-1.267736058874D+04 EE= 5.299398615815D+03 Leave Link 502 at Wed Jul 30 05:28:04 2008, MaxMem= 1009254400 cpu: 1923.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26062. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 05:28:26 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:28:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 05:31:11 2008, MaxMem= 1009254400 cpu: 571.7 (Enter /share/apps//g03/l716.exe) Dipole = 4.67349913D-02-1.03869540D-04-3.94516008D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000591018 -0.000393101 -0.000141605 2 29 0.000105213 0.000124772 0.000779077 3 29 0.000487967 0.000039935 -0.000077066 4 29 -0.000044211 -0.000477514 -0.000500401 5 29 -0.000173630 -0.000431697 0.000382258 6 29 0.000852016 -0.000072249 0.001511283 7 29 -0.001377617 0.000313195 -0.001319775 8 29 -0.000018723 0.000295447 0.000347029 9 29 -0.000028226 0.000978555 -0.000269783 10 29 0.000402885 -0.000361497 -0.000277154 11 7 0.000607628 -0.000045672 -0.002102867 12 6 -0.002289451 0.000091262 0.001510692 13 6 0.002221632 -0.000113462 0.001384778 14 6 -0.000007227 0.000032128 -0.000777405 15 1 0.000468174 -0.000025243 -0.000178960 16 6 -0.000151473 0.000042313 -0.000768412 17 1 -0.000488508 0.000007425 0.000026345 18 6 0.000119200 -0.000028194 0.001022251 19 1 0.000092409 0.000010934 -0.000110168 20 1 -0.000125632 0.000010585 -0.000077424 21 1 -0.000061408 0.000002079 -0.000362694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289451 RMS 0.000720994 Leave Link 716 at Wed Jul 30 05:31:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001551058 RMS 0.000233456 Search for a local minimum. Step number 54 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 54 Trust test= 1.42D+00 RLast= 1.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00257 0.00487 0.00880 0.01122 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02140 Eigenvalues --- 0.02157 0.02176 0.02208 0.02345 0.02600 Eigenvalues --- 0.03071 0.03523 0.03851 0.05018 0.05803 Eigenvalues --- 0.06206 0.06803 0.07203 0.07544 0.07830 Eigenvalues --- 0.08067 0.08096 0.08603 0.09276 0.09440 Eigenvalues --- 0.09778 0.10224 0.10519 0.11391 0.11643 Eigenvalues --- 0.12062 0.12804 0.15949 0.16001 0.16006 Eigenvalues --- 0.16133 0.16401 0.19633 0.22025 0.23261 Eigenvalues --- 0.24632 0.33178 0.33637 0.33968 0.34029 Eigenvalues --- 0.36513 0.41038 0.44437 0.45655 0.46029 Eigenvalues --- 0.54684 0.877141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.11945288D-05. Quartic linear search produced a step of 0.76169. Iteration 1 RMS(Cart)= 0.00346897 RMS(Int)= 0.00003320 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69317 0.00058 -0.00509 0.00805 0.00307 4.69623 R2 5.03997 -0.00007 -0.00018 -0.00527 -0.00545 5.03452 R3 7.09168 0.00001 0.02395 -0.00652 0.01736 7.10904 R4 4.73758 0.00038 0.00334 0.00375 0.00712 4.74470 R5 3.85817 0.00035 0.00160 0.00188 0.00348 3.86165 R6 7.54685 0.00015 -0.01814 0.00727 -0.01092 7.53593 R7 4.61472 0.00045 0.01697 0.00497 0.02200 4.63671 R8 5.26702 0.00002 -0.00173 -0.00175 -0.00348 5.26354 R9 4.69846 0.00019 -0.02208 0.00225 -0.01985 4.67861 R10 4.67127 0.00027 0.00210 0.00461 0.00670 4.67797 R11 4.93920 -0.00017 0.00404 -0.00492 -0.00086 4.93833 R12 4.73440 0.00029 0.00396 0.00309 0.00705 4.74145 R13 4.73860 -0.00005 -0.01250 0.00170 -0.01075 4.72785 R14 4.67179 0.00004 0.00638 0.00071 0.00715 4.67894 R15 4.68960 -0.00009 -0.00559 -0.00121 -0.00680 4.68281 R16 4.84548 0.00004 -0.00832 0.00006 -0.00826 4.83721 R17 4.75694 0.00016 0.00843 0.00257 0.01104 4.76798 R18 4.91986 -0.00018 -0.01035 -0.00127 -0.01160 4.90826 R19 4.80931 0.00061 0.01267 0.00730 0.01987 4.82918 R20 4.56488 0.00041 -0.00262 0.00475 0.00210 4.56697 R21 4.61300 0.00018 -0.00242 0.00101 -0.00145 4.61155 R22 4.69747 0.00008 -0.00119 0.00015 -0.00103 4.69644 R23 4.67587 0.00012 -0.00122 -0.00114 -0.00236 4.67351 R24 4.80447 0.00008 0.00673 0.00219 0.00888 4.81335 R25 4.85391 -0.00011 0.00703 -0.00209 0.00494 4.85885 R26 2.57767 -0.00155 0.00037 -0.00140 -0.00103 2.57664 R27 2.57662 -0.00147 0.00085 -0.00097 -0.00012 2.57650 R28 2.65023 0.00055 -0.00004 0.00057 0.00053 2.65076 R29 2.05078 0.00036 0.00000 0.00032 0.00033 2.05111 R30 2.65098 0.00056 -0.00043 0.00045 0.00002 2.65099 R31 2.05026 0.00038 -0.00001 0.00035 0.00034 2.05059 R32 2.66137 -0.00039 -0.00015 -0.00023 -0.00038 2.66100 R33 2.05089 0.00014 0.00000 0.00008 0.00008 2.05097 R34 2.66115 -0.00044 0.00024 -0.00018 0.00007 2.66121 R35 2.05084 0.00014 0.00000 0.00009 0.00009 2.05092 R36 2.05203 0.00037 -0.00006 0.00035 0.00029 2.05231 A1 1.41783 -0.00006 -0.00428 -0.00003 -0.00431 1.41353 A2 2.67946 0.00014 0.00375 0.00059 0.00433 2.68380 A3 1.03613 0.00011 -0.00244 0.00180 -0.00069 1.03544 A4 2.32751 -0.00010 0.00010 -0.00025 -0.00014 2.32737 A5 2.13788 -0.00006 0.00099 0.00028 0.00125 2.13913 A6 2.56616 -0.00007 -0.00293 -0.00001 -0.00292 2.56324 A7 1.36400 0.00000 0.00250 -0.00005 0.00241 1.36641 A8 1.01469 -0.00004 0.00156 -0.00108 0.00046 1.01515 A9 1.79124 -0.00006 -0.00084 -0.00160 -0.00244 1.78880 A10 1.62244 0.00000 0.00048 -0.00132 -0.00085 1.62159 A11 1.44196 0.00002 -0.00078 -0.00044 -0.00123 1.44073 A12 1.08718 -0.00005 0.00064 -0.00200 -0.00138 1.08580 A13 1.71480 -0.00011 -0.00040 -0.00170 -0.00213 1.71267 A14 2.24096 0.00009 -0.00266 0.00081 -0.00191 2.23905 A15 2.04240 -0.00006 -0.00764 -0.00043 -0.00803 2.03437 A16 1.72147 0.00006 0.00173 0.00017 0.00186 1.72334 A17 1.08471 -0.00005 -0.00264 -0.00161 -0.00426 1.08045 A18 1.44624 0.00005 0.00135 0.00048 0.00179 1.44804 A19 2.65068 -0.00005 -0.00370 0.00009 -0.00361 2.64707 A20 1.96164 0.00000 -0.00144 0.00020 -0.00123 1.96040 A21 2.05461 0.00001 -0.00215 0.00129 -0.00086 2.05376 A22 1.71319 0.00004 -0.00121 0.00032 -0.00092 1.71227 A23 1.98556 -0.00006 -0.00382 -0.00092 -0.00475 1.98081 A24 2.07909 0.00008 0.00139 0.00127 0.00264 2.08173 A25 2.16932 -0.00001 0.00667 -0.00148 0.00518 2.17449 A26 1.70632 0.00020 0.00201 0.00333 0.00529 1.71161 A27 1.41747 0.00013 0.00271 0.00104 0.00374 1.42122 A28 1.11323 0.00008 -0.00161 0.00089 -0.00077 1.11245 A29 2.67126 -0.00001 0.00532 -0.00037 0.00495 2.67621 A30 2.08204 -0.00005 -0.00376 0.00038 -0.00334 2.07871 A31 2.10296 -0.00024 -0.00276 -0.00260 -0.00532 2.09765 A32 1.72421 -0.00009 -0.00164 -0.00149 -0.00312 1.72109 A33 2.03684 -0.00016 0.00100 -0.00242 -0.00142 2.03542 A34 1.80219 -0.00006 -0.00413 -0.00031 -0.00445 1.79774 A35 1.71317 -0.00002 -0.00282 0.00047 -0.00234 1.71084 A36 1.71281 0.00002 0.00029 0.00061 0.00086 1.71367 A37 1.08741 0.00013 -0.00192 0.00174 -0.00024 1.08718 A38 1.43589 0.00003 0.00084 0.00030 0.00112 1.43701 A39 2.13863 -0.00002 -0.00169 -0.00014 -0.00181 2.13682 A40 2.50706 -0.00017 0.00300 -0.00267 0.00023 2.50729 A41 2.05614 -0.00001 -0.00229 0.00130 -0.00100 2.05515 A42 2.02770 -0.00009 0.00093 -0.00065 0.00028 2.02798 A43 1.76693 -0.00019 -0.00373 -0.00234 -0.00605 1.76088 A44 2.02808 0.00002 0.00054 -0.00023 0.00030 2.02838 A45 2.53299 0.00015 0.00201 0.00185 0.00386 2.53685 A46 2.00257 0.00008 0.00215 0.00159 0.00372 2.00629 A47 2.01084 0.00012 0.00064 0.00061 0.00123 2.01207 A48 1.69164 0.00005 -0.00566 0.00024 -0.00542 1.68622 A49 2.08136 0.00099 -0.00035 0.00432 0.00397 2.08533 A50 2.12936 -0.00110 0.00087 -0.00453 -0.00366 2.12571 A51 2.07245 0.00011 -0.00052 0.00022 -0.00031 2.07215 A52 2.13322 0.00028 0.00021 0.00024 0.00046 2.13368 A53 2.02707 0.00022 -0.00027 0.00098 0.00071 2.02778 A54 2.12289 -0.00050 0.00005 -0.00122 -0.00117 2.12172 A55 2.13297 0.00025 0.00015 0.00017 0.00031 2.13328 A56 2.02767 0.00019 -0.00071 0.00092 0.00021 2.02788 A57 2.12255 -0.00044 0.00056 -0.00108 -0.00052 2.12203 A58 2.07671 -0.00031 0.00012 -0.00043 -0.00031 2.07640 A59 2.08991 0.00019 -0.00019 0.00017 -0.00002 2.08989 A60 2.11656 0.00012 0.00007 0.00026 0.00033 2.11689 A61 2.07692 -0.00029 0.00016 -0.00041 -0.00025 2.07667 A62 2.08965 0.00018 -0.00003 0.00021 0.00019 2.08983 A63 2.11662 0.00011 -0.00013 0.00019 0.00006 2.11668 A64 2.07409 -0.00003 -0.00012 0.00021 0.00009 2.07418 A65 2.10460 0.00002 0.00023 -0.00009 0.00014 2.10474 A66 2.10449 0.00002 -0.00011 -0.00012 -0.00023 2.10426 D1 -0.86989 -0.00001 -0.00341 0.00029 -0.00312 -0.87301 D2 0.30727 0.00016 0.00087 0.00264 0.00353 0.31081 D3 2.70030 -0.00003 -0.00382 -0.00319 -0.00701 2.69329 D4 -2.40572 0.00014 0.00046 -0.00084 -0.00036 -2.40608 D5 0.43628 -0.00017 -0.01093 0.00127 -0.00975 0.42653 D6 -0.92987 0.00005 -0.00620 0.00192 -0.00424 -0.93411 D7 -2.03211 -0.00013 -0.00497 -0.00006 -0.00511 -2.03722 D8 2.88493 0.00009 -0.00024 0.00059 0.00040 2.88533 D9 -0.63316 -0.00014 -0.00200 -0.00307 -0.00508 -0.63824 D10 0.41435 -0.00012 -0.00038 -0.00263 -0.00300 0.41136 D11 2.28694 -0.00005 -0.00025 -0.00113 -0.00139 2.28555 D12 -2.94873 -0.00004 0.00137 -0.00069 0.00069 -2.94804 D13 1.40691 -0.00005 0.00632 -0.00063 0.00568 1.41258 D14 -0.00589 0.00010 0.01467 0.00015 0.01482 0.00893 D15 -2.71926 -0.00009 0.00198 0.00153 0.00351 -2.71575 D16 2.15113 0.00006 0.01033 0.00231 0.01265 2.16377 D17 -1.13646 0.00002 -0.00011 0.00243 0.00234 -1.13412 D18 2.00121 0.00006 -0.00031 0.00362 0.00333 2.00454 D19 -2.86983 -0.00006 -0.00485 -0.00033 -0.00521 -2.87503 D20 0.26785 -0.00003 -0.00506 0.00086 -0.00422 0.26362 D21 2.51374 -0.00003 -0.00062 -0.00172 -0.00234 2.51141 D22 -0.63177 0.00000 -0.00082 -0.00053 -0.00135 -0.63312 D23 1.67390 -0.00005 0.00399 -0.00387 0.00012 1.67401 D24 -1.47161 -0.00002 0.00378 -0.00268 0.00110 -1.47051 D25 -0.50767 0.00001 0.00130 0.00008 0.00135 -0.50632 D26 0.48245 0.00005 -0.00003 0.00043 0.00036 0.48280 D27 0.25975 -0.00002 -0.00506 0.00024 -0.00478 0.25496 D28 -0.97107 -0.00004 -0.00109 0.00010 -0.00102 -0.97209 D29 -0.00915 0.00013 0.00014 0.00017 0.00028 -0.00887 D30 -1.04039 -0.00001 0.00222 -0.00124 0.00101 -1.03937 D31 1.49787 0.00009 0.00163 0.00123 0.00289 1.50076 D32 0.26289 0.00001 0.00413 0.00198 0.00615 0.26904 D33 -0.82745 0.00012 0.00089 0.00310 0.00399 -0.82346 D34 0.21068 0.00002 -0.00364 0.00161 -0.00200 0.20867 D35 0.25080 0.00003 0.00459 0.00179 0.00637 0.25717 D36 1.28894 -0.00007 0.00005 0.00030 0.00037 1.28931 D37 1.72471 -0.00001 0.00630 -0.00148 0.00482 1.72952 D38 0.55985 0.00007 0.00413 0.00045 0.00460 0.56445 D39 1.07720 0.00000 0.00881 -0.00057 0.00826 1.08546 D40 -0.08766 0.00008 0.00665 0.00136 0.00804 -0.07962 D41 -2.04372 0.00014 -0.00366 0.00218 -0.00147 -2.04519 D42 0.07108 -0.00007 0.00340 -0.00085 0.00255 0.07363 D43 -1.30234 0.00014 -0.00105 0.00089 -0.00015 -1.30250 D44 0.81246 -0.00008 0.00601 -0.00214 0.00386 0.81632 D45 -0.23986 -0.00003 -0.00479 -0.00162 -0.00642 -0.24629 D46 -1.42627 -0.00007 -0.00121 -0.00167 -0.00290 -1.42917 D47 0.66143 -0.00005 -0.00830 -0.00171 -0.01001 0.65142 D48 -0.52498 -0.00009 -0.00473 -0.00176 -0.00649 -0.53146 D49 0.61099 -0.00011 -0.00487 -0.00259 -0.00747 0.60352 D50 -0.60279 -0.00003 -0.00523 -0.00077 -0.00601 -0.60879 D51 -0.25015 -0.00002 -0.00391 -0.00169 -0.00555 -0.25570 D52 -1.46393 0.00006 -0.00427 0.00014 -0.00408 -1.46801 D53 -1.29941 0.00022 0.01591 -0.00090 0.01502 -1.28439 D54 0.08095 0.00001 0.00991 -0.00106 0.00875 0.08970 D55 -0.56044 0.00015 0.00628 -0.00173 0.00467 -0.55577 D56 0.81993 -0.00006 0.00028 -0.00189 -0.00160 0.81833 D57 1.95120 0.00010 0.00010 0.00161 0.00169 1.95289 D58 1.21980 0.00001 0.00315 -0.00042 0.00273 1.22253 D59 0.71412 0.00014 0.00351 0.00297 0.00648 0.72060 D60 -0.01729 0.00005 0.00655 0.00095 0.00753 -0.00976 D61 0.24015 0.00005 0.00498 0.00178 0.00680 0.24695 D62 1.27219 0.00016 0.00379 0.00257 0.00630 1.27850 D63 -0.83906 -0.00010 0.00258 0.00012 0.00276 -0.83630 D64 0.19298 0.00001 0.00139 0.00091 0.00226 0.19524 D65 -0.94847 -0.00026 -0.00223 -0.00293 -0.00515 -0.95363 D66 -0.14675 -0.00013 -0.00242 -0.00084 -0.00323 -0.14998 D67 0.08970 -0.00014 0.00058 -0.00187 -0.00133 0.08837 D68 0.89143 0.00000 0.00039 0.00021 0.00059 0.89202 D69 2.34234 -0.00002 0.00122 -0.00007 0.00114 2.34348 D70 0.61495 0.00005 -0.00564 0.00167 -0.00402 0.61093 D71 0.54643 -0.00001 0.00844 -0.00209 0.00632 0.55275 D72 -1.18096 0.00005 0.00158 -0.00036 0.00116 -1.17980 D73 -0.52280 -0.00004 -0.00622 -0.00018 -0.00641 -0.52920 D74 0.73218 -0.00018 -0.00814 -0.00197 -0.01010 0.72208 D75 -1.39727 -0.00003 -0.00462 0.00019 -0.00443 -1.40169 D76 -0.14229 -0.00017 -0.00654 -0.00160 -0.00812 -0.15042 D77 -0.93447 0.00008 0.00259 0.00057 0.00317 -0.93130 D78 0.15666 0.00002 0.00187 0.00058 0.00242 0.15908 D79 0.14230 0.00017 0.00654 0.00177 0.00830 0.15060 D80 1.23344 0.00011 0.00581 0.00177 0.00755 1.24098 D81 1.26629 -0.00007 0.00113 -0.00112 0.00004 1.26632 D82 0.18621 -0.00001 0.00067 -0.00043 0.00027 0.18648 D83 0.14224 0.00016 0.00653 0.00160 0.00811 0.15035 D84 -0.93784 0.00022 0.00608 0.00229 0.00834 -0.92950 D85 -0.56613 0.00001 -0.00866 0.00035 -0.00833 -0.57446 D86 0.70278 -0.00015 -0.00815 -0.00158 -0.00975 0.69303 D87 -1.40901 0.00000 -0.00693 0.00012 -0.00680 -1.41581 D88 -0.14010 -0.00017 -0.00642 -0.00181 -0.00823 -0.14833 D89 -2.09859 -0.00005 -0.00182 -0.00039 -0.00225 -2.10084 D90 0.08533 0.00009 0.00407 0.00207 0.00615 0.09147 D91 -1.35786 -0.00005 -0.00466 -0.00053 -0.00525 -1.36311 D92 0.82606 0.00009 0.00123 0.00192 0.00315 0.82920 D93 0.54261 -0.00004 -0.01625 -0.00148 -0.01778 0.52483 D94 -0.18251 -0.00008 -0.01474 -0.00073 -0.01544 -0.19795 D95 -0.40469 -0.00001 -0.00590 -0.00240 -0.00833 -0.41302 D96 -1.12982 -0.00004 -0.00440 -0.00166 -0.00599 -1.13581 D97 3.13821 0.00003 -0.00020 0.00113 0.00093 3.13914 D98 -0.00437 0.00003 -0.00020 0.00110 0.00090 -0.00347 D99 0.00041 0.00000 -0.00001 -0.00001 -0.00002 0.00039 D100 3.14101 0.00000 -0.00001 -0.00004 -0.00005 3.14096 D101 -3.13786 -0.00003 0.00023 -0.00108 -0.00084 -3.13870 D102 0.00400 -0.00003 0.00043 -0.00118 -0.00075 0.00326 D103 -0.00016 0.00001 0.00003 0.00011 0.00014 -0.00002 D104 -3.14149 0.00001 0.00022 0.00002 0.00024 -3.14125 D105 -0.00047 0.00000 -0.00002 -0.00007 -0.00010 -0.00057 D106 3.14147 0.00000 -0.00005 -0.00008 -0.00013 3.14133 D107 -3.14102 0.00000 -0.00002 -0.00004 -0.00007 -3.14108 D108 0.00092 0.00000 -0.00005 -0.00005 -0.00010 0.00082 D109 -0.00001 0.00000 -0.00002 -0.00013 -0.00015 -0.00017 D110 3.14132 0.00000 -0.00002 -0.00006 -0.00008 3.14124 D111 3.14130 0.00000 -0.00023 -0.00003 -0.00025 3.14104 D112 -0.00056 0.00000 -0.00022 0.00004 -0.00018 -0.00074 D113 0.00028 0.00000 0.00003 0.00005 0.00008 0.00036 D114 -3.14158 0.00001 0.00002 0.00012 0.00013 -3.14145 D115 3.14152 0.00000 0.00006 0.00006 0.00012 -3.14154 D116 -0.00034 0.00001 0.00004 0.00012 0.00017 -0.00017 D117 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 D118 -3.14137 0.00000 0.00000 -0.00002 -0.00001 -3.14139 D119 -3.14137 0.00000 -0.00001 -0.00003 -0.00004 -3.14141 D120 0.00049 -0.00001 0.00000 -0.00009 -0.00009 0.00040 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.014878 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-4.366641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:31:34 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.681421 -0.210806 -0.062589 2 29 0 -0.899994 0.056838 6.414978 3 29 0 2.287424 0.126515 4.019480 4 29 0 -1.933595 -0.190592 4.203461 5 29 0 0.279858 -1.297098 4.285903 6 29 0 1.506048 -1.331578 1.996484 7 29 0 -0.841485 -0.760182 2.053224 8 29 0 -1.397231 1.624269 2.479837 9 29 0 0.976069 1.048697 2.089362 10 29 0 0.109486 1.259724 4.500906 11 7 0 0.309717 -0.106405 -2.069281 12 6 0 1.353969 -0.106104 -2.946016 13 6 0 -0.959747 -0.039925 -2.562195 14 6 0 1.165631 -0.039370 -4.334432 15 1 0 2.346122 -0.159662 -2.509143 16 6 0 -1.225478 0.028589 -3.937938 17 1 0 -1.759147 -0.042506 -1.828401 18 6 0 -0.145961 0.029043 -4.842272 19 1 0 2.026562 -0.041553 -4.995289 20 1 0 -2.252161 0.079850 -4.286040 21 1 0 -0.322198 0.081455 -5.912633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673183 0.000000 3 Cu 4.399581 3.987843 0.000000 4 Cu 5.003788 2.453642 4.236909 0.000000 5 Cu 4.500073 2.785346 2.475474 2.475990 0.000000 6 Cu 2.485139 5.219178 2.613254 4.243081 2.597338 7 Cu 2.664155 4.438000 3.800324 2.478034 2.555493 8 Cu 3.761944 4.264905 4.265026 2.559743 3.822157 9 Cu 2.510788 4.818127 2.509069 3.804129 3.288199 10 Cu 4.828566 2.475814 2.501869 2.523106 2.571496 11 N 2.043497 8.571621 6.406137 6.662344 6.465833 12 C 2.962673 9.629906 7.031613 7.869576 7.407619 13 C 2.995107 8.977893 7.340999 6.837045 7.072026 14 C 4.302615 10.946501 8.430527 9.084255 8.756520 15 H 2.959640 9.498635 6.535156 7.960903 7.192764 16 C 4.325726 10.358069 8.698883 8.175075 8.464930 17 H 3.017083 8.288626 7.113439 6.036201 6.566297 18 C 4.856693 11.282509 9.190295 9.223295 9.233826 19 H 5.115622 11.780009 9.020109 10.016090 9.527218 20 H 5.150527 10.786133 9.465287 8.499779 9.043523 21 H 5.942700 12.341169 10.269325 10.247242 10.308880 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.416738 0.000000 8 Cu 4.171293 2.485248 0.000000 9 Cu 2.440330 2.564537 2.473117 0.000000 10 Cu 3.864887 3.312930 2.547117 2.571195 0.000000 11 N 4.411655 4.329866 5.157846 4.367219 6.713699 12 C 5.094430 5.499112 6.324806 5.179904 7.672735 13 C 5.341354 4.672778 5.327572 5.154558 7.260836 14 C 6.470408 6.734259 7.467947 6.518048 8.992568 15 H 4.730728 5.597915 6.487297 4.948072 7.493863 16 C 6.672979 6.055050 6.615401 6.497367 8.632028 17 H 5.191623 4.052676 4.633578 4.901122 6.726642 18 C 7.165822 6.975278 7.597612 7.095506 9.427343 19 H 7.128814 7.643537 8.388971 7.244616 9.774775 20 H 7.455626 6.548429 6.992369 7.211510 9.174960 21 H 8.239738 8.027010 8.600554 8.164128 10.488873 11 12 13 14 15 11 N 0.000000 12 C 1.363498 0.000000 13 C 1.363423 2.346269 0.000000 14 C 2.422394 1.402721 2.767320 0.000000 15 H 2.084049 1.085400 3.308462 2.177087 0.000000 16 C 2.422173 2.766875 1.402845 2.424712 3.851392 17 H 2.083819 3.308261 1.085126 3.851561 4.162975 18 C 2.813444 2.421537 2.421932 1.408139 3.419002 19 H 3.393124 2.157793 3.852011 1.085328 2.509381 20 H 3.392923 3.851547 2.157851 3.420214 4.935477 21 H 3.899482 3.412555 3.412717 2.172315 4.331491 16 17 18 19 20 16 C 0.000000 17 H 2.177154 0.000000 18 C 1.408254 3.419197 0.000000 19 H 3.420332 4.935663 2.179048 0.000000 20 H 1.085302 2.509586 2.179004 4.338807 0.000000 21 H 2.172126 4.331413 1.086038 2.524544 2.523998 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3038604 0.0892482 0.0812298 Leave Link 202 at Wed Jul 30 05:31:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3645.9894833254 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:31:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6720 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 05:32:13 2008, MaxMem= 1009254400 cpu: 21.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:32:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 05:32:35 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08193852959 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08193852959 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=3.67D-03 OVMax= 4.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -2210.08198864111 Delta-E= -0.000050111516 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08198864111 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-01 0.925D+00 Coeff: 0.747D-01 0.925D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=8.06D-04 DE=-5.01D-05 OVMax= 7.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 1.01D+00 E= -2210.08198182866 Delta-E= 0.000006812453 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08198864111 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.73D-06 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 Coeff-Com: -0.135D-01 0.708D+00 0.306D+00 Coeff-En: 0.000D+00 0.732D+00 0.268D+00 Coeff: -0.665D-02 0.720D+00 0.286D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=4.80D-04 DE= 6.81D-06 OVMax= 5.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.03D+00 5.35D-01 E= -2210.08199160503 Delta-E= -0.000009776370 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08199160503 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.320D+00 0.151D+00 0.540D+00 Coeff: -0.112D-01 0.320D+00 0.151D+00 0.540D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=1.15D-04 DE=-9.78D-06 OVMax= 5.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.04D+00 4.98D-01 7.39D-01 E= -2210.08199185149 Delta-E= -0.000000246464 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08199185149 IErMin= 5 ErrMin= 8.52D-06 ErrMax= 8.52D-06 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.142D+00 0.712D-01 0.399D+00 0.394D+00 Coeff: -0.603D-02 0.142D+00 0.712D-01 0.399D+00 0.394D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=6.67D-05 DE=-2.46D-07 OVMax= 1.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.04D+00 4.93D-01 7.52D-01 8.06D-01 E= -2210.08199191419 Delta-E= -0.000000062696 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08199191419 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03-0.134D-01-0.243D-02 0.119D+00 0.309D+00 0.588D+00 Coeff: -0.423D-03-0.134D-01-0.243D-02 0.119D+00 0.309D+00 0.588D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.27D-05 DE=-6.27D-08 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.67D-07 CP: 1.00D+00 1.04D+00 5.07D-01 8.05D-01 9.20D-01 CP: 8.04D-01 E= -2210.08199192912 Delta-E= -0.000000014937 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08199192912 IErMin= 7 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.360D-01-0.141D-01 0.329D-01 0.186D+00 0.436D+00 Coeff-Com: 0.394D+00 Coeff: 0.668D-03-0.360D-01-0.141D-01 0.329D-01 0.186D+00 0.436D+00 Coeff: 0.394D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=1.59D-05 DE=-1.49D-08 OVMax= 4.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 1.04D+00 5.11D-01 8.19D-01 9.49D-01 CP: 8.35D-01 7.77D-01 E= -2210.08199193291 Delta-E= -0.000000003789 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08199193291 IErMin= 8 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.212D-01-0.855D-02 0.701D-02 0.736D-01 0.176D+00 Coeff-Com: 0.229D+00 0.544D+00 Coeff: 0.487D-03-0.212D-01-0.855D-02 0.701D-02 0.736D-01 0.176D+00 Coeff: 0.229D+00 0.544D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=4.95D-06 DE=-3.79D-09 OVMax= 2.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.04D+00 5.13D-01 8.26D-01 9.67D-01 CP: 8.45D-01 8.67D-01 8.19D-01 E= -2210.08199193330 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08199193330 IErMin= 8 ErrMin= 4.30D-07 ErrMax= 5.96D-07 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.497D-02-0.227D-02-0.383D-02-0.523D-02-0.130D-01 Coeff-Com: 0.332D-01 0.465D+00 0.531D+00 Coeff: 0.186D-03-0.497D-02-0.227D-02-0.383D-02-0.523D-02-0.130D-01 Coeff: 0.332D-01 0.465D+00 0.531D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.24D-06 DE=-3.87D-10 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.03D-08 CP: 1.00D+00 1.04D+00 5.14D-01 8.30D-01 9.73D-01 CP: 8.63D-01 8.91D-01 9.81D-01 9.25D-01 E= -2210.08199193356 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08199193356 IErMin=10 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-04 0.241D-03-0.116D-03-0.301D-02-0.163D-01-0.423D-01 Coeff-Com: -0.214D-01 0.241D+00 0.381D+00 0.461D+00 Coeff: 0.462D-04 0.241D-03-0.116D-03-0.301D-02-0.163D-01-0.423D-01 Coeff: -0.214D-01 0.241D+00 0.381D+00 0.461D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=1.40D-06 DE=-2.64D-10 OVMax= 7.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.04D+00 5.14D-01 8.31D-01 9.77D-01 CP: 8.68D-01 9.10D-01 1.04D+00 9.81D-01 7.08D-01 E= -2210.08199193359 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08199193359 IErMin=11 ErrMin= 8.37D-08 ErrMax= 8.37D-08 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.153D-02 0.555D-03-0.813D-03-0.962D-02-0.281D-01 Coeff-Com: -0.233D-01 0.451D-01 0.128D+00 0.355D+00 0.531D+00 Coeff: -0.158D-04 0.153D-02 0.555D-03-0.813D-03-0.962D-02-0.281D-01 Coeff: -0.233D-01 0.451D-01 0.128D+00 0.355D+00 0.531D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=5.53D-07 DE=-2.46D-11 OVMax= 3.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.04D+00 5.14D-01 8.31D-01 9.78D-01 CP: 8.68D-01 9.28D-01 1.07D+00 9.91D-01 7.80D-01 CP: 8.04D-01 E= -2210.08199193360 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08199193360 IErMin=12 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 6.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.104D-02 0.422D-03-0.260D-04-0.413D-02-0.134D-01 Coeff-Com: -0.126D-01-0.849D-02 0.307D-01 0.176D+00 0.348D+00 0.482D+00 Coeff: -0.188D-04 0.104D-02 0.422D-03-0.260D-04-0.413D-02-0.134D-01 Coeff: -0.126D-01-0.849D-02 0.307D-01 0.176D+00 0.348D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.90D-07 DE=-1.27D-11 OVMax= 1.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 1.04D+00 5.14D-01 8.31D-01 9.79D-01 CP: 8.68D-01 9.31D-01 1.07D+00 1.01D+00 7.99D-01 CP: 8.25D-01 8.57D-01 E= -2210.08199193354 Delta-E= 0.000000000063 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08199193360 IErMin=13 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 9.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-05 0.401D-03 0.172D-03 0.179D-03-0.933D-03-0.369D-02 Coeff-Com: -0.413D-02-0.151D-01-0.390D-02 0.566D-01 0.145D+00 0.349D+00 Coeff-Com: 0.477D+00 Coeff: -0.957D-05 0.401D-03 0.172D-03 0.179D-03-0.933D-03-0.369D-02 Coeff: -0.413D-02-0.151D-01-0.390D-02 0.566D-01 0.145D+00 0.349D+00 Coeff: 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=1.20D-07 DE= 6.28D-11 OVMax= 4.09D-07 SCF Done: E(RB+HF-LYP) = -2210.08199193 A.U. after 13 cycles Convg = 0.4763D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521048780315D+03 PE=-1.267568257613D+04 EE= 5.298562320557D+03 Leave Link 502 at Wed Jul 30 05:40:51 2008, MaxMem= 1009254400 cpu: 1926.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6720 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 05:41:12 2008, MaxMem= 1009254400 cpu: 39.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:41:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 05:43:56 2008, MaxMem= 1009254400 cpu: 565.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.68078943D-02 1.09025099D-04-3.94523140D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000523822 -0.000333833 -0.000156220 2 29 -0.000287046 -0.000172511 0.000567021 3 29 0.000471860 -0.000132138 -0.000241228 4 29 0.000505886 -0.000417907 0.000201637 5 29 -0.000389717 -0.000255671 0.000195299 6 29 0.000804014 -0.000128019 0.001386657 7 29 -0.001065716 0.000138287 -0.001174127 8 29 -0.000014489 0.000436349 0.000424804 9 29 0.000060550 0.000921496 -0.000253964 10 29 0.000085472 -0.000024963 -0.000727593 11 7 0.000378613 -0.000046012 -0.001775949 12 6 -0.001723085 0.000080394 0.001234302 13 6 0.001874945 -0.000105445 0.001377824 14 6 0.000037037 0.000022447 -0.000571249 15 1 0.000332004 -0.000020570 -0.000142199 16 6 -0.000097990 0.000043324 -0.000704228 17 1 -0.000377481 -0.000000194 -0.000024064 18 6 -0.000007104 -0.000022724 0.000795034 19 1 0.000058198 0.000006621 -0.000088576 20 1 -0.000090800 0.000008966 -0.000054440 21 1 -0.000031330 0.000002103 -0.000268740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874945 RMS 0.000615604 Leave Link 716 at Wed Jul 30 05:44:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001336950 RMS 0.000195895 Search for a local minimum. Step number 55 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 54 55 Trust test= 1.45D+00 RLast= 8.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00237 0.00488 0.00885 0.01069 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02139 Eigenvalues --- 0.02148 0.02176 0.02208 0.02352 0.02593 Eigenvalues --- 0.03069 0.03369 0.03851 0.04671 0.05599 Eigenvalues --- 0.06066 0.06247 0.07276 0.07563 0.07806 Eigenvalues --- 0.08058 0.08294 0.08535 0.09227 0.09437 Eigenvalues --- 0.09666 0.10214 0.10645 0.11410 0.11654 Eigenvalues --- 0.12079 0.12667 0.15931 0.16001 0.16007 Eigenvalues --- 0.16133 0.16365 0.18862 0.22024 0.22944 Eigenvalues --- 0.24744 0.33178 0.33636 0.33968 0.34015 Eigenvalues --- 0.36513 0.41039 0.44396 0.45607 0.46048 Eigenvalues --- 0.54724 0.791471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47213925D-05. Quartic linear search produced a step of 0.87991. Iteration 1 RMS(Cart)= 0.00514280 RMS(Int)= 0.00003832 Iteration 2 RMS(Cart)= 0.00002165 RMS(Int)= 0.00002860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69623 0.00049 0.00270 0.00684 0.00961 4.70585 R2 5.03452 -0.00009 -0.00480 -0.00495 -0.00977 5.02475 R3 7.10904 0.00006 0.01528 0.00214 0.01738 7.12643 R4 4.74470 0.00026 0.00627 0.00302 0.00932 4.75402 R5 3.86165 0.00015 0.00306 0.00121 0.00427 3.86592 R6 7.53593 0.00027 -0.00961 0.01211 0.00246 7.53839 R7 4.63671 0.00004 0.01935 -0.00141 0.01801 4.65472 R8 5.26354 -0.00005 -0.00306 0.00252 -0.00055 5.26299 R9 4.67861 0.00038 -0.01747 0.00858 -0.00888 4.66973 R10 4.67797 0.00022 0.00589 0.00320 0.00907 4.68704 R11 4.93833 -0.00028 -0.00076 -0.00557 -0.00631 4.93202 R12 4.74145 0.00021 0.00621 0.00176 0.00799 4.74944 R13 4.72785 0.00004 -0.00946 0.00272 -0.00672 4.72113 R14 4.67894 -0.00012 0.00629 -0.00227 0.00409 4.68304 R15 4.68281 -0.00001 -0.00598 0.00040 -0.00558 4.67723 R16 4.83721 0.00014 -0.00727 0.00269 -0.00459 4.83262 R17 4.76798 0.00000 0.00972 -0.00052 0.00921 4.77719 R18 4.90826 -0.00015 -0.01020 -0.00079 -0.01099 4.89727 R19 4.82918 0.00039 0.01749 0.00462 0.02201 4.85119 R20 4.56697 0.00032 0.00184 0.00558 0.00739 4.57436 R21 4.61155 0.00027 -0.00127 0.00228 0.00101 4.61256 R22 4.69644 0.00019 -0.00091 0.00174 0.00086 4.69729 R23 4.67351 0.00012 -0.00207 0.00127 -0.00082 4.67270 R24 4.81335 -0.00011 0.00782 -0.00159 0.00621 4.81956 R25 4.85885 -0.00014 0.00435 -0.00289 0.00148 4.86033 R26 2.57664 -0.00125 -0.00091 -0.00133 -0.00223 2.57440 R27 2.57650 -0.00134 -0.00011 -0.00111 -0.00122 2.57528 R28 2.65076 0.00041 0.00046 0.00050 0.00096 2.65172 R29 2.05111 0.00025 0.00029 0.00026 0.00055 2.05166 R30 2.65099 0.00051 0.00001 0.00052 0.00053 2.65152 R31 2.05059 0.00026 0.00030 0.00028 0.00057 2.05117 R32 2.66100 -0.00026 -0.00033 -0.00013 -0.00046 2.66053 R33 2.05097 0.00010 0.00007 0.00006 0.00013 2.05111 R34 2.66121 -0.00039 0.00006 -0.00023 -0.00017 2.66104 R35 2.05092 0.00010 0.00008 0.00008 0.00016 2.05108 R36 2.05231 0.00027 0.00025 0.00030 0.00055 2.05287 A1 1.41353 -0.00003 -0.00379 0.00028 -0.00351 1.41002 A2 2.68380 0.00010 0.00381 0.00004 0.00383 2.68763 A3 1.03544 0.00011 -0.00061 0.00018 -0.00048 1.03495 A4 2.32737 -0.00008 -0.00013 0.00018 0.00006 2.32743 A5 2.13913 -0.00006 0.00110 0.00043 0.00152 2.14065 A6 2.56324 -0.00008 -0.00257 0.00015 -0.00240 2.56084 A7 1.36641 -0.00003 0.00212 -0.00156 0.00055 1.36696 A8 1.01515 -0.00003 0.00040 -0.00149 -0.00111 1.01403 A9 1.78880 -0.00007 -0.00215 -0.00104 -0.00319 1.78561 A10 1.62159 0.00000 -0.00075 -0.00126 -0.00201 1.61958 A11 1.44073 0.00004 -0.00108 -0.00040 -0.00148 1.43925 A12 1.08580 -0.00003 -0.00122 -0.00116 -0.00241 1.08339 A13 1.71267 -0.00007 -0.00188 -0.00057 -0.00249 1.71018 A14 2.23905 0.00012 -0.00168 0.00268 0.00095 2.24000 A15 2.03437 0.00002 -0.00706 0.00083 -0.00622 2.02815 A16 1.72334 0.00007 0.00164 0.00090 0.00251 1.72585 A17 1.08045 0.00002 -0.00375 -0.00005 -0.00382 1.07663 A18 1.44804 0.00003 0.00158 -0.00047 0.00108 1.44912 A19 2.64707 0.00000 -0.00318 0.00106 -0.00213 2.64494 A20 1.96040 0.00000 -0.00109 -0.00048 -0.00155 1.95885 A21 2.05376 0.00001 -0.00075 0.00081 0.00005 2.05381 A22 1.71227 0.00001 -0.00081 -0.00070 -0.00153 1.71074 A23 1.98081 0.00000 -0.00418 0.00075 -0.00344 1.97736 A24 2.08173 0.00004 0.00232 0.00064 0.00294 2.08467 A25 2.17449 -0.00004 0.00455 -0.00182 0.00271 2.17720 A26 1.71161 0.00015 0.00465 0.00128 0.00589 1.71750 A27 1.42122 0.00011 0.00329 0.00027 0.00356 1.42478 A28 1.11245 0.00006 -0.00068 -0.00120 -0.00192 1.11053 A29 2.67621 -0.00002 0.00436 0.00164 0.00601 2.68222 A30 2.07871 -0.00002 -0.00294 0.00064 -0.00225 2.07645 A31 2.09765 -0.00022 -0.00468 -0.00249 -0.00712 2.09053 A32 1.72109 -0.00007 -0.00274 -0.00054 -0.00327 1.71782 A33 2.03542 -0.00012 -0.00125 -0.00008 -0.00135 2.03407 A34 1.79774 -0.00008 -0.00392 -0.00177 -0.00570 1.79205 A35 1.71084 -0.00003 -0.00206 -0.00075 -0.00280 1.70804 A36 1.71367 0.00000 0.00076 -0.00104 -0.00030 1.71337 A37 1.08718 0.00009 -0.00021 -0.00053 -0.00078 1.08639 A38 1.43701 0.00001 0.00099 -0.00051 0.00046 1.43747 A39 2.13682 -0.00006 -0.00159 -0.00072 -0.00230 2.13451 A40 2.50729 -0.00017 0.00020 -0.00139 -0.00127 2.50602 A41 2.05515 -0.00002 -0.00088 0.00086 -0.00003 2.05512 A42 2.02798 -0.00007 0.00024 0.00122 0.00144 2.02942 A43 1.76088 -0.00016 -0.00532 -0.00117 -0.00650 1.75438 A44 2.02838 -0.00001 0.00027 -0.00108 -0.00083 2.02755 A45 2.53685 0.00008 0.00340 0.00068 0.00407 2.54092 A46 2.00629 0.00002 0.00327 0.00036 0.00363 2.00992 A47 2.01207 0.00011 0.00108 0.00147 0.00254 2.01461 A48 1.68622 0.00009 -0.00477 0.00073 -0.00405 1.68217 A49 2.08533 0.00078 0.00349 0.00437 0.00785 2.09318 A50 2.12571 -0.00097 -0.00322 -0.00476 -0.00798 2.11773 A51 2.07215 0.00019 -0.00027 0.00040 0.00013 2.07227 A52 2.13368 0.00017 0.00040 0.00011 0.00051 2.13419 A53 2.02778 0.00019 0.00063 0.00091 0.00154 2.02932 A54 2.12172 -0.00035 -0.00103 -0.00102 -0.00205 2.11967 A55 2.13328 0.00015 0.00028 0.00008 0.00035 2.13364 A56 2.02788 0.00020 0.00018 0.00101 0.00119 2.02907 A57 2.12203 -0.00036 -0.00046 -0.00109 -0.00155 2.12048 A58 2.07640 -0.00025 -0.00027 -0.00040 -0.00067 2.07573 A59 2.08989 0.00016 -0.00002 0.00022 0.00020 2.09008 A60 2.11689 0.00009 0.00029 0.00018 0.00047 2.11737 A61 2.07667 -0.00023 -0.00022 -0.00040 -0.00062 2.07605 A62 2.08983 0.00014 0.00016 0.00020 0.00036 2.09020 A63 2.11668 0.00009 0.00005 0.00020 0.00025 2.11694 A64 2.07418 -0.00003 0.00008 0.00022 0.00030 2.07448 A65 2.10474 0.00000 0.00012 -0.00016 -0.00004 2.10470 A66 2.10426 0.00003 -0.00020 -0.00006 -0.00026 2.10400 D1 -0.87301 0.00001 -0.00274 0.00106 -0.00171 -0.87471 D2 0.31081 0.00014 0.00311 0.00261 0.00574 0.31655 D3 2.69329 -0.00002 -0.00617 -0.00237 -0.00858 2.68471 D4 -2.40608 0.00011 -0.00032 -0.00082 -0.00114 -2.40721 D5 0.42653 -0.00019 -0.00858 -0.00160 -0.01027 0.41626 D6 -0.93411 0.00002 -0.00373 -0.00046 -0.00417 -0.93828 D7 -2.03722 -0.00014 -0.00450 -0.00199 -0.00657 -2.04379 D8 2.88533 0.00007 0.00035 -0.00084 -0.00047 2.88485 D9 -0.63824 -0.00008 -0.00447 -0.00193 -0.00638 -0.64462 D10 0.41136 -0.00009 -0.00264 -0.00239 -0.00500 0.40635 D11 2.28555 -0.00001 -0.00122 -0.00030 -0.00153 2.28402 D12 -2.94804 -0.00002 0.00061 -0.00076 -0.00015 -2.94819 D13 1.41258 -0.00009 0.00500 0.00055 0.00552 1.41811 D14 0.00893 0.00005 0.01304 0.00064 0.01363 0.02256 D15 -2.71575 -0.00010 0.00308 0.00118 0.00422 -2.71153 D16 2.16377 0.00004 0.01113 0.00127 0.01233 2.17611 D17 -1.13412 0.00002 0.00206 0.00242 0.00451 -1.12961 D18 2.00454 0.00005 0.00293 0.00371 0.00666 2.01120 D19 -2.87503 -0.00005 -0.00458 -0.00131 -0.00592 -2.88095 D20 0.26362 -0.00001 -0.00371 -0.00002 -0.00377 0.25986 D21 2.51141 -0.00004 -0.00206 -0.00159 -0.00365 2.50776 D22 -0.63312 -0.00001 -0.00119 -0.00030 -0.00149 -0.63461 D23 1.67401 -0.00005 0.00010 -0.00218 -0.00207 1.67195 D24 -1.47051 -0.00002 0.00097 -0.00089 0.00008 -1.47043 D25 -0.50632 -0.00004 0.00118 -0.00066 0.00050 -0.50582 D26 0.48280 0.00004 0.00031 0.00018 0.00047 0.48327 D27 0.25496 0.00003 -0.00421 -0.00051 -0.00471 0.25025 D28 -0.97209 -0.00005 -0.00090 -0.00177 -0.00266 -0.97476 D29 -0.00887 0.00010 0.00025 -0.00020 0.00003 -0.00884 D30 -1.03937 -0.00002 0.00089 -0.00058 0.00034 -1.03904 D31 1.50076 0.00008 0.00254 0.00244 0.00499 1.50575 D32 0.26904 0.00000 0.00541 0.00247 0.00797 0.27701 D33 -0.82346 0.00008 0.00351 0.00156 0.00508 -0.81838 D34 0.20867 0.00004 -0.00176 0.00082 -0.00092 0.20775 D35 0.25717 -0.00002 0.00560 0.00016 0.00576 0.26293 D36 1.28931 -0.00006 0.00033 -0.00058 -0.00024 1.28907 D37 1.72952 0.00000 0.00424 -0.00128 0.00297 1.73249 D38 0.56445 0.00008 0.00405 0.00154 0.00560 0.57005 D39 1.08546 -0.00004 0.00727 -0.00117 0.00612 1.09158 D40 -0.07962 0.00005 0.00708 0.00165 0.00875 -0.07087 D41 -2.04519 0.00016 -0.00129 0.00125 -0.00003 -2.04522 D42 0.07363 -0.00004 0.00224 0.00089 0.00312 0.07674 D43 -1.30250 0.00012 -0.00014 0.00001 -0.00011 -1.30261 D44 0.81632 -0.00009 0.00340 -0.00035 0.00303 0.81935 D45 -0.24629 0.00002 -0.00565 0.00000 -0.00567 -0.25195 D46 -1.42917 -0.00007 -0.00255 -0.00161 -0.00419 -1.43337 D47 0.65142 0.00003 -0.00881 -0.00001 -0.00881 0.64261 D48 -0.53146 -0.00007 -0.00571 -0.00162 -0.00734 -0.53880 D49 0.60352 -0.00008 -0.00657 -0.00183 -0.00843 0.59509 D50 -0.60879 0.00000 -0.00529 -0.00046 -0.00576 -0.61455 D51 -0.25570 0.00002 -0.00488 -0.00019 -0.00504 -0.26074 D52 -1.46801 0.00010 -0.00359 0.00119 -0.00236 -1.47037 D53 -1.28439 0.00016 0.01322 0.00161 0.01487 -1.26952 D54 0.08970 -0.00004 0.00770 0.00110 0.00873 0.09843 D55 -0.55577 0.00021 0.00411 0.00200 0.00621 -0.54955 D56 0.81833 0.00001 -0.00140 0.00150 0.00007 0.81840 D57 1.95289 0.00011 0.00148 0.00316 0.00460 1.95749 D58 1.22253 0.00005 0.00241 0.00293 0.00532 1.22785 D59 0.72060 0.00007 0.00571 0.00140 0.00711 0.72771 D60 -0.00976 0.00002 0.00663 0.00117 0.00783 -0.00193 D61 0.24695 -0.00001 0.00598 0.00014 0.00616 0.25311 D62 1.27850 0.00010 0.00554 0.00096 0.00648 1.28497 D63 -0.83630 -0.00013 0.00243 -0.00169 0.00079 -0.83552 D64 0.19524 -0.00002 0.00199 -0.00088 0.00111 0.19635 D65 -0.95363 -0.00020 -0.00454 -0.00212 -0.00666 -0.96029 D66 -0.14998 -0.00009 -0.00284 -0.00086 -0.00368 -0.15366 D67 0.08837 -0.00014 -0.00117 -0.00231 -0.00352 0.08485 D68 0.89202 -0.00004 0.00052 -0.00105 -0.00054 0.89148 D69 2.34348 0.00002 0.00100 0.00251 0.00351 2.34699 D70 0.61093 0.00007 -0.00353 0.00103 -0.00254 0.60839 D71 0.55275 -0.00003 0.00556 0.00027 0.00582 0.55856 D72 -1.17980 0.00002 0.00102 -0.00121 -0.00023 -1.18003 D73 -0.52920 -0.00004 -0.00564 -0.00230 -0.00795 -0.53715 D74 0.72208 -0.00016 -0.00889 -0.00270 -0.01158 0.71049 D75 -1.40169 -0.00004 -0.00389 -0.00177 -0.00564 -1.40733 D76 -0.15042 -0.00015 -0.00715 -0.00216 -0.00927 -0.15969 D77 -0.93130 0.00011 0.00279 0.00182 0.00463 -0.92668 D78 0.15908 0.00002 0.00213 0.00106 0.00317 0.16225 D79 0.15060 0.00016 0.00730 0.00228 0.00956 0.16016 D80 1.24098 0.00006 0.00664 0.00152 0.00810 1.24908 D81 1.26632 -0.00002 0.00003 0.00019 0.00026 1.26658 D82 0.18648 0.00001 0.00024 0.00074 0.00100 0.18748 D83 0.15035 0.00015 0.00714 0.00215 0.00924 0.15959 D84 -0.92950 0.00019 0.00734 0.00269 0.00998 -0.91951 D85 -0.57446 0.00005 -0.00733 -0.00087 -0.00820 -0.58266 D86 0.69303 -0.00015 -0.00858 -0.00237 -0.01097 0.68206 D87 -1.41581 0.00004 -0.00598 -0.00082 -0.00679 -1.42260 D88 -0.14833 -0.00016 -0.00724 -0.00232 -0.00956 -0.15789 D89 -2.10084 0.00001 -0.00198 -0.00026 -0.00227 -2.10311 D90 0.09147 0.00006 0.00541 0.00171 0.00713 0.09861 D91 -1.36311 -0.00001 -0.00462 -0.00164 -0.00632 -1.36943 D92 0.82920 0.00005 0.00277 0.00032 0.00308 0.83229 D93 0.52483 -0.00002 -0.01565 -0.00215 -0.01784 0.50699 D94 -0.19795 -0.00001 -0.01359 0.00025 -0.01325 -0.21120 D95 -0.41302 0.00000 -0.00733 -0.00329 -0.01069 -0.42371 D96 -1.13581 0.00001 -0.00527 -0.00089 -0.00610 -1.14190 D97 3.13914 0.00003 0.00082 0.00116 0.00199 3.14113 D98 -0.00347 0.00003 0.00079 0.00127 0.00207 -0.00141 D99 0.00039 0.00000 -0.00002 -0.00008 -0.00009 0.00030 D100 3.14096 0.00000 -0.00004 0.00003 -0.00001 3.14095 D101 -3.13870 -0.00003 -0.00074 -0.00132 -0.00205 -3.14075 D102 0.00326 -0.00003 -0.00066 -0.00126 -0.00191 0.00135 D103 -0.00002 0.00000 0.00013 -0.00004 0.00009 0.00007 D104 -3.14125 0.00000 0.00021 0.00002 0.00023 -3.14102 D105 -0.00057 0.00000 -0.00009 0.00012 0.00004 -0.00052 D106 3.14133 0.00000 -0.00012 0.00003 -0.00008 3.14125 D107 -3.14108 0.00000 -0.00006 0.00001 -0.00004 -3.14113 D108 0.00082 0.00000 -0.00009 -0.00008 -0.00017 0.00065 D109 -0.00017 0.00000 -0.00013 0.00011 -0.00003 -0.00019 D110 3.14124 0.00000 -0.00007 0.00008 0.00001 3.14125 D111 3.14104 0.00000 -0.00022 0.00004 -0.00018 3.14086 D112 -0.00074 0.00000 -0.00016 0.00001 -0.00014 -0.00088 D113 0.00036 0.00000 0.00007 -0.00006 0.00002 0.00038 D114 -3.14145 0.00000 0.00012 -0.00001 0.00011 -3.14134 D115 -3.14154 0.00000 0.00011 0.00004 0.00014 -3.14140 D116 -0.00017 0.00001 0.00015 0.00009 0.00024 0.00007 D117 -0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00004 D118 -3.14139 0.00000 -0.00001 -0.00010 -0.00012 -3.14151 D119 -3.14141 0.00000 -0.00004 -0.00003 -0.00006 -3.14147 D120 0.00040 0.00000 -0.00008 -0.00008 -0.00015 0.00024 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.024633 0.001800 NO RMS Displacement 0.005150 0.001200 NO Predicted change in Energy=-3.993125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:44:19 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.684191 -0.215424 -0.062165 2 29 0 -0.905204 0.058028 6.415225 3 29 0 2.288213 0.130187 4.025630 4 29 0 -1.938996 -0.193765 4.193718 5 29 0 0.277539 -1.297883 4.289397 6 29 0 1.506333 -1.328988 2.007928 7 29 0 -0.844753 -0.754083 2.045530 8 29 0 -1.398642 1.629203 2.483553 9 29 0 0.973501 1.051526 2.091896 10 29 0 0.109433 1.254401 4.505875 11 7 0 0.318598 -0.110560 -2.072255 12 6 0 1.357933 -0.108779 -2.952983 13 6 0 -0.952535 -0.042545 -2.558831 14 6 0 1.163920 -0.039070 -4.340987 15 1 0 2.352984 -0.163634 -2.522178 16 6 0 -1.225234 0.028983 -3.933342 17 1 0 -1.749578 -0.046105 -1.822035 18 6 0 -0.149804 0.030881 -4.842388 19 1 0 2.022090 -0.040105 -5.005543 20 1 0 -2.253593 0.081419 -4.276548 21 1 0 -0.331087 0.085509 -5.912091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.675143 0.000000 3 Cu 4.404816 3.989145 0.000000 4 Cu 4.999412 2.463172 4.242934 0.000000 5 Cu 4.502574 2.785053 2.480276 2.478156 0.000000 6 Cu 2.490227 5.211870 2.609914 4.235174 2.591525 7 Cu 2.658985 4.444931 3.810276 2.475083 2.567137 8 Cu 3.771143 4.262642 4.268249 2.557314 3.826028 9 Cu 2.515718 4.817442 2.513297 3.801453 3.291367 10 Cu 4.832983 2.471116 2.498314 2.527981 2.566959 11 N 2.045756 8.576912 6.412609 6.660786 6.471633 12 C 2.970207 9.639135 7.044399 7.870978 7.418442 13 C 2.990335 8.974744 7.340805 6.825899 7.070162 14 C 4.309241 10.953848 8.443516 9.082577 8.766630 15 H 2.973082 9.515361 6.554718 7.970273 7.210517 16 C 4.323384 10.353555 8.700563 8.161384 8.463589 17 H 3.008163 8.281078 7.108447 6.020545 6.559401 18 C 4.858677 11.282961 9.197583 9.214276 9.237842 19 H 5.124226 11.790361 9.036698 10.016996 9.540512 20 H 5.145844 10.776488 9.463431 8.480572 9.037948 21 H 5.944997 12.340708 10.277209 10.236735 10.312835 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.420648 0.000000 8 Cu 4.173248 2.485701 0.000000 9 Cu 2.440862 2.562893 2.472685 0.000000 10 Cu 3.855512 3.316289 2.550403 2.571977 0.000000 11 N 4.420767 4.327085 5.170210 4.372584 6.721508 12 C 5.110927 5.500307 6.338392 5.190847 7.684502 13 C 5.343806 4.660263 5.330984 5.151298 7.260849 14 C 6.487670 6.733024 7.478249 6.527453 9.002887 15 H 4.753602 5.606970 6.507404 4.966817 7.512515 16 C 6.678641 6.041927 6.615688 6.494885 8.631534 17 H 5.188002 4.034600 4.633346 4.892730 6.722327 18 C 7.177664 6.967248 7.601555 7.098438 9.431555 19 H 7.149546 7.645011 8.400867 7.257054 9.787802 20 H 7.457944 6.530816 6.987527 7.205020 9.170100 21 H 8.252492 8.018261 8.602878 8.166942 10.492587 11 12 13 14 15 11 N 0.000000 12 C 1.362315 0.000000 13 C 1.362777 2.344783 0.000000 14 C 2.422153 1.403230 2.766852 0.000000 15 H 2.084220 1.085692 3.307939 2.176569 0.000000 16 C 2.422093 2.766376 1.403126 2.424637 3.851250 17 H 2.084254 3.307506 1.085431 3.851447 4.163536 18 C 2.813013 2.421286 2.421652 1.407894 3.418355 19 H 3.392791 2.158431 3.851597 1.085400 2.508356 20 H 3.392923 3.851119 2.158395 3.420243 4.935424 21 H 3.899343 3.412749 3.412762 2.172311 4.331029 16 17 18 19 20 16 C 0.000000 17 H 2.176740 0.000000 18 C 1.408161 3.418734 0.000000 19 H 3.420454 4.935610 2.179170 0.000000 20 H 1.085385 2.508969 2.179142 4.339086 0.000000 21 H 2.172128 4.331051 1.086330 2.524886 2.524094 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3033817 0.0892099 0.0811701 Leave Link 202 at Wed Jul 30 05:44:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3644.5694793268 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:44:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 05:44:57 2008, MaxMem= 1009254400 cpu: 22.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:45:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2342.02369583073 Leave Link 401 at Wed Jul 30 05:45:32 2008, MaxMem= 1009254400 cpu: 50.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08195521980 DIIS: error= 4.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08195521980 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 5.53D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=5.10D-03 OVMax= 4.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -2210.08204457568 Delta-E= -0.000089355880 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08204457568 IErMin= 2 ErrMin= 7.57D-05 ErrMax= 7.57D-05 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 5.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-01 0.945D+00 Coeff: 0.545D-01 0.945D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=1.38D-03 DE=-8.94D-05 OVMax= 9.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.63D-05 CP: 1.00D+00 1.02D+00 E= -2210.08203296110 Delta-E= 0.000011614575 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08204457568 IErMin= 2 ErrMin= 7.57D-05 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 4.04D-06 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: -0.243D-01 0.716D+00 0.308D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.106D-01 0.736D+00 0.275D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=7.73D-04 DE= 1.16D-05 OVMax= 7.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 1.03D+00 4.99D-01 E= -2210.08204857924 Delta-E= -0.000015618140 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08204857924 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.395D+00 0.157D+00 0.465D+00 Coeff: -0.179D-01 0.395D+00 0.157D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.97D-04 DE=-1.56D-05 OVMax= 4.77D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 1.04D+00 4.48D-01 7.59D-01 E= -2210.08204895202 Delta-E= -0.000000372783 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08204895202 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-02 0.154D+00 0.592D-01 0.352D+00 0.443D+00 Coeff: -0.821D-02 0.154D+00 0.592D-01 0.352D+00 0.443D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=9.08D-05 DE=-3.73D-07 OVMax= 1.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 1.04D+00 4.43D-01 7.44D-01 6.78D-01 E= -2210.08204904787 Delta-E= -0.000000095846 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08204904787 IErMin= 6 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.158D-01 0.450D-02 0.144D+00 0.302D+00 0.536D+00 Coeff: -0.158D-02 0.158D-01 0.450D-02 0.144D+00 0.302D+00 0.536D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.86D-05 DE=-9.58D-08 OVMax= 8.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 1.00D+00 1.04D+00 4.49D-01 7.79D-01 7.97D-01 CP: 8.03D-01 E= -2210.08204906154 Delta-E= -0.000000013676 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08204906154 IErMin= 7 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.227D-01-0.102D-01 0.432D-01 0.155D+00 0.417D+00 Coeff-Com: 0.417D+00 Coeff: 0.521D-03-0.227D-01-0.102D-01 0.432D-01 0.155D+00 0.417D+00 Coeff: 0.417D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=1.42D-05 DE=-1.37D-08 OVMax= 4.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.04D+00 4.53D-01 8.00D-01 8.06D-01 CP: 8.36D-01 6.87D-01 E= -2210.08204906698 Delta-E= -0.000000005436 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08204906698 IErMin= 8 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.166D-01-0.711D-02 0.159D-01 0.728D-01 0.203D+00 Coeff-Com: 0.260D+00 0.472D+00 Coeff: 0.495D-03-0.166D-01-0.711D-02 0.159D-01 0.728D-01 0.203D+00 Coeff: 0.260D+00 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.65D-06 DE=-5.44D-09 OVMax= 2.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.04D+00 4.55D-01 8.06D-01 8.18D-01 CP: 8.48D-01 7.75D-01 7.51D-01 E= -2210.08204906765 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08204906765 IErMin= 9 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.541D-02-0.227D-02-0.170D-02 0.360D-02 0.686D-02 Coeff-Com: 0.341D-01 0.357D+00 0.608D+00 Coeff: 0.236D-03-0.541D-02-0.227D-02-0.170D-02 0.360D-02 0.686D-02 Coeff: 0.341D-01 0.357D+00 0.608D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=4.04D-06 DE=-6.73D-10 OVMax= 2.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.04D+00 4.55D-01 8.10D-01 8.25D-01 CP: 8.62D-01 7.91D-01 8.93D-01 1.01D+00 E= -2210.08204906792 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08204906792 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-04-0.570D-03-0.254D-03-0.356D-02-0.116D-01-0.402D-01 Coeff-Com: -0.342D-01 0.183D+00 0.461D+00 0.447D+00 Coeff: 0.725D-04-0.570D-03-0.254D-03-0.356D-02-0.116D-01-0.402D-01 Coeff: -0.342D-01 0.183D+00 0.461D+00 0.447D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.89D-06 DE=-2.64D-10 OVMax= 9.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.04D+00 4.55D-01 8.12D-01 8.28D-01 CP: 8.68D-01 8.08D-01 9.50D-01 1.11D+00 7.10D-01 E= -2210.08204906790 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08204906792 IErMin=11 ErrMin= 9.22D-08 ErrMax= 9.22D-08 EMaxC= 1.00D-01 BMatC= 9.98D-12 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-05 0.814D-03 0.338D-03-0.182D-02-0.817D-02-0.308D-01 Coeff-Com: -0.332D-01 0.471D-01 0.190D+00 0.346D+00 0.490D+00 Coeff: -0.136D-05 0.814D-03 0.338D-03-0.182D-02-0.817D-02-0.308D-01 Coeff: -0.332D-01 0.471D-01 0.190D+00 0.346D+00 0.490D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=6.39D-07 DE= 1.27D-11 OVMax= 4.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.04D+00 4.55D-01 8.13D-01 8.29D-01 CP: 8.69D-01 8.22D-01 9.86D-01 1.13D+00 8.09D-01 CP: 8.22D-01 E= -2210.08204906798 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08204906798 IErMin=12 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 9.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.635D-03 0.292D-03-0.278D-03-0.245D-02-0.113D-01 Coeff-Com: -0.131D-01-0.143D-01 0.131D-01 0.126D+00 0.313D+00 0.588D+00 Coeff: -0.168D-04 0.635D-03 0.292D-03-0.278D-03-0.245D-02-0.113D-01 Coeff: -0.131D-01-0.143D-01 0.131D-01 0.126D+00 0.313D+00 0.588D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.45D-07 DE=-7.09D-11 OVMax= 2.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.28D-09 CP: 1.00D+00 1.04D+00 4.56D-01 8.13D-01 8.31D-01 CP: 8.69D-01 8.27D-01 9.95D-01 1.16D+00 8.17D-01 CP: 8.61D-01 8.00D-01 E= -2210.08204906796 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08204906798 IErMin=13 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.317D-03 0.139D-03 0.879D-04-0.699D-03-0.380D-02 Coeff-Com: -0.517D-02-0.147D-01-0.123D-01 0.451D-01 0.142D+00 0.383D+00 Coeff-Com: 0.466D+00 Coeff: -0.107D-04 0.317D-03 0.139D-03 0.879D-04-0.699D-03-0.380D-02 Coeff: -0.517D-02-0.147D-01-0.123D-01 0.451D-01 0.142D+00 0.383D+00 Coeff: 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.04D-07 DE= 1.64D-11 OVMax= 5.39D-07 SCF Done: E(RB+HF-LYP) = -2210.08204907 A.U. after 13 cycles Convg = 0.5884D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056614683D+03 PE=-1.267286210266D+04 EE= 5.297153959584D+03 Leave Link 502 at Wed Jul 30 05:54:06 2008, MaxMem= 1009254400 cpu: 1982.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 05:54:27 2008, MaxMem= 1009254400 cpu: 39.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:54:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 05:57:10 2008, MaxMem= 1009254400 cpu: 563.4 (Enter /share/apps//g03/l716.exe) Dipole = 4.91924351D-02 8.33417811D-04-3.94464652D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000237752 -0.000301916 -0.000039829 2 29 -0.000499008 -0.000349228 0.000251359 3 29 0.000341745 -0.000264954 -0.000365118 4 29 0.000914833 -0.000332501 0.000734861 5 29 -0.000514829 -0.000086045 -0.000000034 6 29 0.000454494 -0.000014858 0.001116368 7 29 -0.000599640 -0.000028224 -0.000978625 8 29 0.000023900 0.000461886 0.000493184 9 29 0.000129446 0.000765484 -0.000333159 10 29 -0.000219447 0.000193122 -0.000922358 11 7 0.000085867 -0.000058161 -0.000843780 12 6 -0.000606550 0.000054635 0.000509182 13 6 0.000864076 -0.000048321 0.000902087 14 6 0.000063491 0.000011229 -0.000179873 15 1 0.000087853 -0.000009434 -0.000056430 16 6 -0.000014121 0.000024666 -0.000391196 17 1 -0.000141784 -0.000012704 -0.000060351 18 6 -0.000119138 -0.000009020 0.000302876 19 1 0.000005384 -0.000000280 -0.000037952 20 1 -0.000026418 0.000003698 -0.000014296 21 1 0.000007599 0.000000926 -0.000086913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116368 RMS 0.000414015 Leave Link 716 at Wed Jul 30 05:57:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000727504 RMS 0.000124520 Search for a local minimum. Step number 56 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 Trust test= 1.43D+00 RLast= 8.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00242 0.00486 0.00858 0.01092 Eigenvalues --- 0.02057 0.02064 0.02097 0.02102 0.02115 Eigenvalues --- 0.02142 0.02177 0.02208 0.02365 0.02590 Eigenvalues --- 0.03043 0.03124 0.03853 0.04063 0.05336 Eigenvalues --- 0.05972 0.06224 0.07314 0.07585 0.07797 Eigenvalues --- 0.08051 0.08291 0.08589 0.09184 0.09438 Eigenvalues --- 0.09587 0.10204 0.10829 0.11405 0.11657 Eigenvalues --- 0.12086 0.12507 0.15918 0.16001 0.16007 Eigenvalues --- 0.16134 0.16283 0.18493 0.22023 0.22853 Eigenvalues --- 0.24795 0.33178 0.33638 0.33968 0.34024 Eigenvalues --- 0.36580 0.41037 0.44288 0.45602 0.46025 Eigenvalues --- 0.54754 0.754621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.50644475D-05. Quartic linear search produced a step of 0.76564. Iteration 1 RMS(Cart)= 0.00613927 RMS(Int)= 0.00004137 Iteration 2 RMS(Cart)= 0.00003011 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70585 0.00025 0.00736 0.00188 0.00932 4.71516 R2 5.02475 -0.00014 -0.00748 -0.00186 -0.00937 5.01538 R3 7.12643 0.00008 0.01331 0.00477 0.01806 7.14448 R4 4.75402 0.00009 0.00713 0.00051 0.00767 4.76169 R5 3.86592 -0.00008 0.00327 -0.00002 0.00325 3.86917 R6 7.53839 0.00029 0.00188 0.01122 0.01308 7.55147 R7 4.65472 -0.00030 0.01379 -0.00690 0.00695 4.66167 R8 5.26299 -0.00011 -0.00042 0.00462 0.00418 5.26716 R9 4.66973 0.00044 -0.00680 0.01079 0.00401 4.67375 R10 4.68704 0.00014 0.00695 0.00101 0.00794 4.69498 R11 4.93202 -0.00035 -0.00483 -0.00473 -0.00955 4.92247 R12 4.74944 0.00011 0.00612 0.00043 0.00657 4.75602 R13 4.72113 0.00010 -0.00514 0.00076 -0.00438 4.71675 R14 4.68304 -0.00026 0.00313 -0.00360 -0.00040 4.68263 R15 4.67723 0.00007 -0.00427 0.00111 -0.00314 4.67408 R16 4.83262 0.00018 -0.00351 0.00253 -0.00102 4.83161 R17 4.77719 -0.00013 0.00705 -0.00301 0.00403 4.78122 R18 4.89727 -0.00015 -0.00841 -0.00203 -0.01045 4.88682 R19 4.85119 0.00015 0.01685 0.00210 0.01884 4.87003 R20 4.57436 0.00013 0.00566 0.00403 0.00963 4.58400 R21 4.61256 0.00026 0.00077 0.00260 0.00338 4.61594 R22 4.69729 0.00026 0.00066 0.00219 0.00288 4.70017 R23 4.67270 0.00009 -0.00063 0.00266 0.00202 4.67472 R24 4.81956 -0.00028 0.00475 -0.00397 0.00078 4.82034 R25 4.86033 -0.00011 0.00113 -0.00132 -0.00017 4.86016 R26 2.57440 -0.00052 -0.00171 -0.00062 -0.00233 2.57208 R27 2.57528 -0.00073 -0.00093 -0.00070 -0.00164 2.57364 R28 2.65172 0.00014 0.00074 0.00020 0.00094 2.65266 R29 2.05166 0.00006 0.00042 0.00009 0.00051 2.05217 R30 2.65152 0.00028 0.00041 0.00034 0.00075 2.65227 R31 2.05117 0.00006 0.00044 0.00010 0.00054 2.05170 R32 2.66053 -0.00004 -0.00035 0.00001 -0.00034 2.66019 R33 2.05111 0.00003 0.00010 0.00002 0.00013 2.05123 R34 2.66104 -0.00020 -0.00013 -0.00017 -0.00030 2.66073 R35 2.05108 0.00003 0.00012 0.00003 0.00015 2.05123 R36 2.05287 0.00008 0.00042 0.00012 0.00054 2.05341 A1 1.41002 -0.00001 -0.00269 0.00002 -0.00267 1.40734 A2 2.68763 0.00007 0.00293 -0.00025 0.00267 2.69030 A3 1.03495 0.00010 -0.00037 0.00063 0.00021 1.03517 A4 2.32743 -0.00006 0.00004 -0.00172 -0.00165 2.32578 A5 2.14065 -0.00005 0.00116 -0.00019 0.00097 2.14162 A6 2.56084 -0.00010 -0.00184 0.00017 -0.00165 2.55919 A7 1.36696 -0.00005 0.00042 -0.00220 -0.00178 1.36518 A8 1.01403 -0.00001 -0.00085 -0.00132 -0.00218 1.01186 A9 1.78561 -0.00006 -0.00244 -0.00075 -0.00320 1.78241 A10 1.61958 0.00001 -0.00154 -0.00015 -0.00169 1.61789 A11 1.43925 0.00007 -0.00114 0.00068 -0.00046 1.43879 A12 1.08339 -0.00001 -0.00184 0.00007 -0.00178 1.08161 A13 1.71018 -0.00003 -0.00191 0.00008 -0.00186 1.70831 A14 2.24000 0.00013 0.00073 0.00389 0.00455 2.24455 A15 2.02815 0.00006 -0.00476 0.00201 -0.00276 2.02539 A16 1.72585 0.00006 0.00192 0.00096 0.00286 1.72871 A17 1.07663 0.00007 -0.00292 0.00113 -0.00181 1.07483 A18 1.44912 0.00001 0.00083 -0.00014 0.00066 1.44977 A19 2.64494 0.00003 -0.00163 0.00108 -0.00055 2.64439 A20 1.95885 0.00001 -0.00119 -0.00104 -0.00221 1.95665 A21 2.05381 0.00000 0.00004 -0.00029 -0.00026 2.05354 A22 1.71074 -0.00003 -0.00117 -0.00052 -0.00172 1.70902 A23 1.97736 0.00004 -0.00264 0.00126 -0.00139 1.97597 A24 2.08467 0.00001 0.00225 0.00012 0.00237 2.08704 A25 2.17720 -0.00004 0.00208 -0.00057 0.00148 2.17868 A26 1.71750 0.00010 0.00451 0.00047 0.00493 1.72243 A27 1.42478 0.00009 0.00273 0.00086 0.00359 1.42837 A28 1.11053 0.00005 -0.00147 -0.00040 -0.00191 1.10862 A29 2.68222 -0.00003 0.00460 0.00077 0.00537 2.68759 A30 2.07645 0.00000 -0.00172 -0.00064 -0.00232 2.07414 A31 2.09053 -0.00017 -0.00545 -0.00250 -0.00789 2.08263 A32 1.71782 -0.00006 -0.00251 -0.00034 -0.00283 1.71499 A33 2.03407 -0.00008 -0.00103 -0.00020 -0.00126 2.03281 A34 1.79205 -0.00008 -0.00436 -0.00161 -0.00597 1.78608 A35 1.70804 -0.00004 -0.00215 -0.00118 -0.00332 1.70472 A36 1.71337 -0.00001 -0.00023 -0.00074 -0.00098 1.71239 A37 1.08639 0.00005 -0.00060 -0.00015 -0.00079 1.08560 A38 1.43747 0.00000 0.00035 -0.00016 0.00017 1.43763 A39 2.13451 -0.00010 -0.00176 -0.00132 -0.00307 2.13144 A40 2.50602 -0.00015 -0.00097 -0.00138 -0.00240 2.50362 A41 2.05512 -0.00005 -0.00002 -0.00077 -0.00081 2.05431 A42 2.02942 -0.00007 0.00110 0.00014 0.00121 2.03063 A43 1.75438 -0.00013 -0.00498 -0.00124 -0.00623 1.74815 A44 2.02755 -0.00003 -0.00064 -0.00172 -0.00239 2.02516 A45 2.54092 0.00002 0.00311 0.00014 0.00323 2.54415 A46 2.00992 -0.00003 0.00278 -0.00039 0.00239 2.01232 A47 2.01461 0.00008 0.00194 0.00137 0.00331 2.01792 A48 1.68217 0.00011 -0.00310 0.00150 -0.00161 1.68056 A49 2.09318 0.00040 0.00601 0.00251 0.00852 2.10171 A50 2.11773 -0.00059 -0.00611 -0.00288 -0.00898 2.10875 A51 2.07227 0.00019 0.00010 0.00036 0.00046 2.07273 A52 2.13419 0.00001 0.00039 -0.00006 0.00034 2.13453 A53 2.02932 0.00008 0.00118 0.00042 0.00160 2.03092 A54 2.11967 -0.00009 -0.00157 -0.00036 -0.00193 2.11774 A55 2.13364 0.00001 0.00027 -0.00005 0.00022 2.13386 A56 2.02907 0.00014 0.00091 0.00062 0.00153 2.03060 A57 2.12048 -0.00015 -0.00118 -0.00057 -0.00175 2.11873 A58 2.07573 -0.00011 -0.00051 -0.00019 -0.00070 2.07503 A59 2.09008 0.00008 0.00015 0.00016 0.00031 2.09040 A60 2.11737 0.00003 0.00036 0.00003 0.00039 2.11776 A61 2.07605 -0.00009 -0.00047 -0.00019 -0.00067 2.07538 A62 2.09020 0.00005 0.00028 0.00009 0.00037 2.09056 A63 2.11694 0.00004 0.00019 0.00011 0.00030 2.11724 A64 2.07448 -0.00002 0.00023 0.00013 0.00036 2.07484 A65 2.10470 -0.00002 -0.00003 -0.00016 -0.00019 2.10451 A66 2.10400 0.00003 -0.00020 0.00003 -0.00017 2.10384 D1 -0.87471 0.00001 -0.00131 0.00051 -0.00082 -0.87553 D2 0.31655 0.00011 0.00439 0.00163 0.00604 0.32259 D3 2.68471 -0.00001 -0.00657 0.00238 -0.00422 2.68049 D4 -2.40721 0.00009 -0.00087 0.00350 0.00263 -2.40458 D5 0.41626 -0.00021 -0.00786 -0.00527 -0.01322 0.40305 D6 -0.93828 -0.00001 -0.00320 -0.00127 -0.00446 -0.94274 D7 -2.04379 -0.00014 -0.00503 -0.00561 -0.01072 -2.05451 D8 2.88485 0.00006 -0.00036 -0.00162 -0.00197 2.88288 D9 -0.64462 -0.00003 -0.00489 -0.00011 -0.00499 -0.64961 D10 0.40635 -0.00006 -0.00383 -0.00094 -0.00474 0.40161 D11 2.28402 0.00002 -0.00117 -0.00111 -0.00229 2.28174 D12 -2.94819 -0.00001 -0.00011 -0.00193 -0.00204 -2.95023 D13 1.41811 -0.00011 0.00423 -0.00018 0.00402 1.42213 D14 0.02256 0.00003 0.01044 0.00153 0.01190 0.03446 D15 -2.71153 -0.00010 0.00323 -0.00240 0.00081 -2.71072 D16 2.17611 0.00005 0.00944 -0.00068 0.00869 2.18479 D17 -1.12961 0.00001 0.00345 -0.00262 0.00086 -1.12875 D18 2.01120 0.00003 0.00510 -0.00172 0.00340 2.01460 D19 -2.88095 -0.00003 -0.00453 -0.00102 -0.00557 -2.88652 D20 0.25986 0.00000 -0.00288 -0.00012 -0.00303 0.25683 D21 2.50776 -0.00004 -0.00279 -0.00041 -0.00320 2.50457 D22 -0.63461 -0.00001 -0.00114 0.00049 -0.00065 -0.63526 D23 1.67195 -0.00004 -0.00158 0.00030 -0.00128 1.67067 D24 -1.47043 -0.00001 0.00006 0.00120 0.00127 -1.46916 D25 -0.50582 -0.00006 0.00038 -0.00103 -0.00065 -0.50648 D26 0.48327 0.00004 0.00036 0.00016 0.00050 0.48378 D27 0.25025 0.00006 -0.00361 0.00045 -0.00318 0.24707 D28 -0.97476 -0.00006 -0.00204 -0.00192 -0.00394 -0.97870 D29 -0.00884 0.00006 0.00002 -0.00166 -0.00165 -0.01049 D30 -1.03904 -0.00001 0.00026 -0.00106 -0.00078 -1.03981 D31 1.50575 0.00006 0.00382 0.00215 0.00597 1.51171 D32 0.27701 -0.00001 0.00610 0.00235 0.00855 0.28556 D33 -0.81838 0.00005 0.00389 -0.00030 0.00360 -0.81479 D34 0.20775 0.00006 -0.00070 -0.00007 -0.00076 0.20699 D35 0.26293 -0.00005 0.00441 -0.00119 0.00322 0.26616 D36 1.28907 -0.00004 -0.00018 -0.00096 -0.00113 1.28794 D37 1.73249 0.00002 0.00227 0.00004 0.00231 1.73480 D38 0.57005 0.00007 0.00429 0.00127 0.00556 0.57561 D39 1.09158 -0.00003 0.00468 -0.00048 0.00421 1.09579 D40 -0.07087 0.00002 0.00670 0.00075 0.00746 -0.06340 D41 -2.04522 0.00016 -0.00002 0.00167 0.00166 -2.04355 D42 0.07674 -0.00002 0.00239 0.00072 0.00310 0.07984 D43 -1.30261 0.00010 -0.00009 0.00095 0.00088 -1.30173 D44 0.81935 -0.00008 0.00232 0.00000 0.00231 0.82166 D45 -0.25195 0.00006 -0.00434 0.00119 -0.00317 -0.25512 D46 -1.43337 -0.00006 -0.00321 -0.00079 -0.00403 -1.43740 D47 0.64261 0.00007 -0.00675 0.00119 -0.00557 0.63704 D48 -0.53880 -0.00005 -0.00562 -0.00079 -0.00643 -0.54524 D49 0.59509 -0.00005 -0.00646 -0.00013 -0.00661 0.58847 D50 -0.61455 0.00003 -0.00441 0.00061 -0.00382 -0.61837 D51 -0.26074 0.00005 -0.00386 0.00112 -0.00272 -0.26346 D52 -1.47037 0.00013 -0.00181 0.00186 0.00007 -1.47030 D53 -1.26952 0.00010 0.01139 0.00388 0.01536 -1.25416 D54 0.09843 -0.00008 0.00668 -0.00018 0.00645 0.10489 D55 -0.54955 0.00024 0.00476 0.00585 0.01070 -0.53885 D56 0.81840 0.00006 0.00006 0.00178 0.00179 0.82019 D57 1.95749 0.00010 0.00352 0.00287 0.00634 1.96383 D58 1.22785 0.00008 0.00407 0.00355 0.00759 1.23544 D59 0.72771 0.00001 0.00544 -0.00061 0.00485 0.73256 D60 -0.00193 0.00000 0.00599 0.00007 0.00610 0.00417 D61 0.25311 -0.00005 0.00471 -0.00109 0.00366 0.25676 D62 1.28497 0.00004 0.00496 -0.00010 0.00486 1.28984 D63 -0.83552 -0.00013 0.00060 -0.00230 -0.00165 -0.83716 D64 0.19635 -0.00003 0.00085 -0.00131 -0.00044 0.19591 D65 -0.96029 -0.00012 -0.00510 0.00023 -0.00487 -0.96516 D66 -0.15366 -0.00005 -0.00282 0.00102 -0.00179 -0.15544 D67 0.08485 -0.00012 -0.00270 -0.00209 -0.00481 0.08004 D68 0.89148 -0.00005 -0.00042 -0.00130 -0.00172 0.88975 D69 2.34699 0.00004 0.00268 0.00292 0.00561 2.35260 D70 0.60839 0.00007 -0.00195 0.00164 -0.00034 0.60805 D71 0.55856 -0.00005 0.00445 0.00106 0.00552 0.56408 D72 -1.18003 -0.00001 -0.00018 -0.00021 -0.00044 -1.18047 D73 -0.53715 -0.00004 -0.00609 -0.00149 -0.00757 -0.54472 D74 0.71049 -0.00012 -0.00887 -0.00217 -0.01103 0.69947 D75 -1.40733 -0.00005 -0.00432 -0.00146 -0.00574 -1.41307 D76 -0.15969 -0.00013 -0.00710 -0.00214 -0.00919 -0.16888 D77 -0.92668 0.00014 0.00354 0.00223 0.00580 -0.92087 D78 0.16225 0.00001 0.00243 0.00042 0.00283 0.16508 D79 0.16016 0.00014 0.00732 0.00216 0.00946 0.16962 D80 1.24908 0.00001 0.00620 0.00035 0.00649 1.25557 D81 1.26658 0.00004 0.00020 0.00054 0.00078 1.26736 D82 0.18748 0.00003 0.00077 0.00062 0.00141 0.18889 D83 0.15959 0.00014 0.00708 0.00212 0.00915 0.16874 D84 -0.91951 0.00014 0.00764 0.00219 0.00978 -0.90974 D85 -0.58266 0.00006 -0.00628 0.00006 -0.00623 -0.58888 D86 0.68206 -0.00014 -0.00840 -0.00203 -0.01045 0.67161 D87 -1.42260 0.00007 -0.00520 -0.00008 -0.00527 -1.42787 D88 -0.15789 -0.00013 -0.00732 -0.00217 -0.00949 -0.16737 D89 -2.10311 0.00005 -0.00174 -0.00011 -0.00185 -2.10496 D90 0.09861 0.00003 0.00546 0.00060 0.00608 0.10468 D91 -1.36943 0.00003 -0.00484 -0.00095 -0.00582 -1.37524 D92 0.83229 0.00000 0.00236 -0.00024 0.00211 0.83440 D93 0.50699 -0.00002 -0.01366 -0.00309 -0.01676 0.49023 D94 -0.21120 0.00002 -0.01014 -0.00009 -0.01016 -0.22136 D95 -0.42371 0.00003 -0.00818 -0.00241 -0.01066 -0.43437 D96 -1.14190 0.00007 -0.00467 0.00059 -0.00405 -1.14596 D97 3.14113 0.00002 0.00152 0.00087 0.00241 -3.13965 D98 -0.00141 0.00002 0.00158 0.00084 0.00244 0.00103 D99 0.00030 0.00000 -0.00007 -0.00001 -0.00008 0.00022 D100 3.14095 0.00000 -0.00001 -0.00003 -0.00005 3.14090 D101 -3.14075 -0.00003 -0.00157 -0.00090 -0.00246 3.13997 D102 0.00135 -0.00003 -0.00146 -0.00100 -0.00245 -0.00110 D103 0.00007 0.00000 0.00007 -0.00001 0.00005 0.00012 D104 -3.14102 0.00000 0.00018 -0.00011 0.00006 -3.14096 D105 -0.00052 0.00000 0.00003 0.00003 0.00007 -0.00045 D106 3.14125 0.00000 -0.00006 0.00003 -0.00003 3.14122 D107 -3.14113 0.00000 -0.00003 0.00006 0.00003 -3.14109 D108 0.00065 0.00000 -0.00013 0.00005 -0.00007 0.00058 D109 -0.00019 0.00000 -0.00002 0.00001 -0.00001 -0.00020 D110 3.14125 0.00000 0.00001 0.00004 0.00005 3.14129 D111 3.14086 0.00000 -0.00014 0.00011 -0.00002 3.14085 D112 -0.00088 0.00000 -0.00011 0.00015 0.00004 -0.00085 D113 0.00038 0.00000 0.00001 -0.00004 -0.00003 0.00035 D114 -3.14134 0.00000 0.00009 -0.00002 0.00006 -3.14128 D115 -3.14140 0.00000 0.00011 -0.00003 0.00008 -3.14132 D116 0.00007 0.00000 0.00018 -0.00002 0.00017 0.00024 D117 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 D118 -3.14151 0.00000 -0.00009 0.00000 -0.00009 3.14159 D119 -3.14147 0.00000 -0.00005 -0.00002 -0.00006 -3.14153 D120 0.00024 0.00000 -0.00012 -0.00003 -0.00015 0.00010 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.028181 0.001800 NO RMS Displacement 0.006153 0.001200 NO Predicted change in Energy=-3.036010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:57:34 2008, MaxMem= 1009254400 cpu: 7.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.690134 -0.218202 -0.061865 2 29 0 -0.918940 0.055685 6.414287 3 29 0 2.287826 0.131710 4.031131 4 29 0 -1.942767 -0.195851 4.184075 5 29 0 0.273413 -1.299235 4.290301 6 29 0 1.508400 -1.326646 2.018424 7 29 0 -0.846956 -0.746797 2.036179 8 29 0 -1.398689 1.636407 2.485865 9 29 0 0.973713 1.055578 2.093675 10 29 0 0.107968 1.250271 4.507630 11 7 0 0.329676 -0.114361 -2.074686 12 6 0 1.362993 -0.111118 -2.960574 13 6 0 -0.943636 -0.045315 -2.552925 14 6 0 1.161397 -0.038904 -4.347872 15 1 0 2.361425 -0.166838 -2.537091 16 6 0 -1.225239 0.028777 -3.925907 17 1 0 -1.737427 -0.049986 -1.812215 18 6 0 -0.155192 0.032135 -4.841030 19 1 0 2.015797 -0.038811 -5.017377 20 1 0 -2.255726 0.082045 -4.262792 21 1 0 -0.342862 0.088653 -5.909826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.678673 0.000000 3 Cu 4.407683 3.996068 0.000000 4 Cu 4.996066 2.466847 4.246011 0.000000 5 Cu 4.503735 2.787262 2.484478 2.477942 0.000000 6 Cu 2.495157 5.208304 2.604860 4.228392 2.585995 7 Cu 2.654025 4.451627 3.818176 2.473419 2.577106 8 Cu 3.780699 4.261613 4.271107 2.556777 3.830131 9 Cu 2.519778 4.821785 2.516776 3.800224 3.295561 10 Cu 4.834833 2.473240 2.495999 2.530114 2.564095 11 N 2.047477 8.581994 6.416846 6.659034 6.474577 12 C 2.977704 9.650029 7.056786 7.872817 7.427920 13 C 2.984037 8.967815 7.336449 6.812349 7.062808 14 C 4.315564 10.961789 8.456101 9.080451 8.774678 15 H 2.987072 9.536114 6.575416 7.981290 7.228789 16 C 4.319777 10.344764 8.698660 8.144760 8.456692 17 H 2.997512 8.267794 7.097913 6.001578 6.545594 18 C 4.859801 11.281224 9.202907 9.203257 9.237827 19 H 5.132900 11.802735 9.054202 10.018064 9.552875 20 H 5.139653 10.760470 9.457034 8.457230 9.025512 21 H 5.946419 12.337614 10.283239 10.223868 10.312546 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425746 0.000000 8 Cu 4.177242 2.487225 0.000000 9 Cu 2.442651 2.562557 2.473755 0.000000 10 Cu 3.846799 3.317866 2.550814 2.571886 0.000000 11 N 4.428609 4.322459 5.181801 4.377074 6.725939 12 C 5.127287 5.500501 6.351726 5.201745 7.694319 13 C 5.343362 4.643415 5.331479 5.145783 7.255057 14 C 6.504492 6.729837 7.487367 6.536562 9.010638 15 H 4.777606 5.616482 6.528417 4.986385 7.530894 16 C 6.681693 6.024208 6.612516 6.490383 8.625198 17 H 5.180642 4.011062 4.629487 4.881447 6.710931 18 C 7.187902 6.955665 7.602852 7.100141 9.431360 19 H 7.170667 7.645211 8.412116 7.269847 9.799352 20 H 7.456992 6.507584 6.978175 7.195951 9.158172 21 H 8.263619 8.005691 8.602205 8.168497 10.491711 11 12 13 14 15 11 N 0.000000 12 C 1.361084 0.000000 13 C 1.361912 2.343297 0.000000 14 C 2.421740 1.403727 2.766413 0.000000 15 H 2.084365 1.085961 3.307332 2.176089 0.000000 16 C 2.421832 2.765932 1.403520 2.424597 3.851135 17 H 2.084694 3.306821 1.085715 3.851345 4.164095 18 C 2.812333 2.421057 2.421377 1.407714 3.417760 19 H 3.392365 2.159125 3.851209 1.085466 2.507522 20 H 3.392740 3.850741 2.159038 3.420321 4.935390 21 H 3.898951 3.412907 3.412867 2.172273 4.330564 16 17 18 19 20 16 C 0.000000 17 H 2.176289 0.000000 18 C 1.408000 3.418177 0.000000 19 H 3.420554 4.935572 2.179294 0.000000 20 H 1.085464 2.508265 2.179241 4.339344 0.000000 21 H 2.172121 4.330640 1.086618 2.525072 2.524244 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3027345 0.0891994 0.0811356 Leave Link 202 at Wed Jul 30 05:57:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.2280678800 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:57:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26040. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 05:58:14 2008, MaxMem= 1009254400 cpu: 22.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:58:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.34397553652 Leave Link 401 at Wed Jul 30 05:58:50 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08197828474 DIIS: error= 6.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08197828474 IErMin= 1 ErrMin= 6.27D-04 ErrMax= 6.27D-04 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 6.59D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=4.92D-03 OVMax= 2.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 E= -2210.08208904548 Delta-E= -0.000110760743 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08208904548 IErMin= 2 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 6.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01 0.971D+00 Coeff: 0.285D-01 0.971D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=1.46D-03 DE=-1.11D-04 OVMax= 1.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 1.00D+00 1.03D+00 E= -2210.08207651188 Delta-E= 0.000012533596 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08208904548 IErMin= 2 ErrMin= 6.45D-05 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 3.67D-06 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: -0.307D-01 0.730D+00 0.300D+00 Coeff-En: 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.136D-01 0.752D+00 0.261D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=8.05D-04 DE= 1.25D-05 OVMax= 7.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.04D+00 4.55D-01 E= -2210.08209263983 Delta-E= -0.000016127944 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08209263983 IErMin= 4 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 3.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.429D+00 0.153D+00 0.440D+00 Coeff: -0.216D-01 0.429D+00 0.153D+00 0.440D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=2.05D-04 DE=-1.61D-05 OVMax= 3.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 1.05D+00 4.01D-01 7.50D-01 E= -2210.08209300698 Delta-E= -0.000000367152 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08209300698 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-02 0.150D+00 0.477D-01 0.321D+00 0.490D+00 Coeff: -0.872D-02 0.150D+00 0.477D-01 0.321D+00 0.490D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=7.56D-05 DE=-3.67D-07 OVMax= 1.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.05D+00 3.99D-01 7.32D-01 6.38D-01 E= -2210.08209307133 Delta-E= -0.000000064348 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08209307133 IErMin= 6 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.152D-01 0.756D-03 0.138D+00 0.345D+00 0.503D+00 Coeff: -0.157D-02 0.152D-01 0.756D-03 0.138D+00 0.345D+00 0.503D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.20D-05 DE=-6.43D-08 OVMax= 3.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.05D+00 4.00D-01 7.52D-01 7.63D-01 CP: 7.26D-01 E= -2210.08209308411 Delta-E= -0.000000012786 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08209308411 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.146D-01-0.810D-02 0.500D-01 0.177D+00 0.373D+00 Coeff-Com: 0.423D+00 Coeff: 0.283D-03-0.146D-01-0.810D-02 0.500D-01 0.177D+00 0.373D+00 Coeff: 0.423D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=1.09D-05 DE=-1.28D-08 OVMax= 2.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 1.00D+00 1.05D+00 4.03D-01 7.73D-01 7.57D-01 CP: 7.33D-01 6.36D-01 E= -2210.08209308765 Delta-E= -0.000000003542 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08209308765 IErMin= 8 ErrMin= 6.79D-07 ErrMax= 6.79D-07 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.116D-01-0.552D-02 0.201D-01 0.832D-01 0.189D+00 Coeff-Com: 0.275D+00 0.450D+00 Coeff: 0.350D-03-0.116D-01-0.552D-02 0.201D-01 0.832D-01 0.189D+00 Coeff: 0.275D+00 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.92D-06 DE=-3.54D-09 OVMax= 1.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.05D+00 4.04D-01 7.78D-01 7.64D-01 CP: 7.40D-01 6.81D-01 6.52D-01 E= -2210.08209308799 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08209308799 IErMin= 9 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.495D-02-0.212D-02 0.237D-02 0.178D-01 0.441D-01 Coeff-Com: 0.802D-01 0.307D+00 0.555D+00 Coeff: 0.201D-03-0.495D-02-0.212D-02 0.237D-02 0.178D-01 0.441D-01 Coeff: 0.802D-01 0.307D+00 0.555D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=2.59D-06 DE=-3.34D-10 OVMax= 8.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.43D-08 CP: 1.00D+00 1.05D+00 4.04D-01 7.80D-01 7.68D-01 CP: 7.47D-01 6.76D-01 7.28D-01 8.65D-01 E= -2210.08209308810 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08209308810 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-04-0.118D-02-0.414D-03-0.229D-02-0.488D-02-0.112D-01 Coeff-Com: -0.418D-02 0.140D+00 0.435D+00 0.448D+00 Coeff: 0.740D-04-0.118D-02-0.414D-03-0.229D-02-0.488D-02-0.112D-01 Coeff: -0.418D-02 0.140D+00 0.435D+00 0.448D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.16D-06 DE=-1.15D-10 OVMax= 5.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.05D+00 4.04D-01 7.81D-01 7.69D-01 CP: 7.50D-01 6.86D-01 7.58D-01 9.98D-01 6.96D-01 E= -2210.08209308816 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08209308816 IErMin=11 ErrMin= 7.33D-08 ErrMax= 7.33D-08 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04 0.158D-03 0.131D-03-0.193D-02-0.641D-02-0.175D-01 Coeff-Com: -0.216D-01 0.341D-01 0.210D+00 0.344D+00 0.459D+00 Coeff: 0.126D-04 0.158D-03 0.131D-03-0.193D-02-0.641D-02-0.175D-01 Coeff: -0.216D-01 0.341D-01 0.210D+00 0.344D+00 0.459D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.20D-07 DE=-5.82D-11 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.05D+00 4.04D-01 7.81D-01 7.69D-01 CP: 7.49D-01 6.95D-01 7.80D-01 1.01D+00 7.91D-01 CP: 8.24D-01 E= -2210.08209308807 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08209308816 IErMin=12 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 5.68D-13 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05 0.332D-03 0.176D-03-0.547D-03-0.252D-02-0.838D-02 Coeff-Com: -0.122D-01-0.125D-01 0.250D-01 0.112D+00 0.280D+00 0.618D+00 Coeff: -0.796D-05 0.332D-03 0.176D-03-0.547D-03-0.252D-02-0.838D-02 Coeff: -0.122D-01-0.125D-01 0.250D-01 0.112D+00 0.280D+00 0.618D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.19D-07 DE= 9.09D-11 OVMax= 1.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.88D-09 CP: 1.00D+00 1.05D+00 4.04D-01 7.81D-01 7.70D-01 CP: 7.49D-01 6.97D-01 7.88D-01 1.04D+00 7.97D-01 CP: 9.00D-01 8.80D-01 E= -2210.08209308813 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2210.08209308816 IErMin=13 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 5.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-05 0.198D-03 0.891D-04-0.286D-04-0.761D-03-0.306D-02 Coeff-Com: -0.559D-02-0.137D-01-0.123D-01 0.321D-01 0.117D+00 0.398D+00 Coeff-Com: 0.487D+00 Coeff: -0.714D-05 0.198D-03 0.891D-04-0.286D-04-0.761D-03-0.306D-02 Coeff: -0.559D-02-0.137D-01-0.123D-01 0.321D-01 0.117D+00 0.398D+00 Coeff: 0.487D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=8.00D-08 DE=-6.64D-11 OVMax= 5.49D-07 SCF Done: E(RB+HF-LYP) = -2210.08209309 A.U. after 13 cycles Convg = 0.4520D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521065142497D+03 PE=-1.267019720222D+04 EE= 5.295821898756D+03 Leave Link 502 at Wed Jul 30 06:07:24 2008, MaxMem= 1009254400 cpu: 1980.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26040. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 06:07:45 2008, MaxMem= 1009254400 cpu: 39.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 06:07:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 06:10:30 2008, MaxMem= 1009254400 cpu: 568.6 (Enter /share/apps//g03/l716.exe) Dipole = 5.25805091D-02 2.06010904D-03-3.94290393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000096873 -0.000280405 0.000094733 2 29 -0.000459587 -0.000351415 -0.000064838 3 29 0.000232095 -0.000337948 -0.000413316 4 29 0.001018532 -0.000254023 0.000954111 5 29 -0.000547709 0.000030176 -0.000120085 6 29 0.000008722 0.000188181 0.000824693 7 29 -0.000113386 -0.000099903 -0.000762690 8 29 0.000096536 0.000372095 0.000499997 9 29 0.000115684 0.000543562 -0.000428319 10 29 -0.000465686 0.000233686 -0.000816329 11 7 -0.000139238 -0.000072170 0.000214068 12 6 0.000503366 0.000039676 -0.000297682 13 6 -0.000291776 0.000013781 0.000215645 14 6 0.000066547 -0.000004027 0.000203882 15 1 -0.000143018 -0.000000862 0.000036393 16 6 0.000061177 0.000004080 0.000002405 17 1 0.000100754 -0.000019937 -0.000070113 18 6 -0.000173458 0.000005969 -0.000205701 19 1 -0.000040072 -0.000005783 0.000017541 20 1 0.000035931 -0.000003135 0.000023218 21 1 0.000037712 -0.000001600 0.000092384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018532 RMS 0.000332606 Leave Link 716 at Wed Jul 30 06:10:44 2008, MaxMem= 1009254400 cpu: 9.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000450520 RMS 0.000093766 Search for a local minimum. Step number 57 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 Trust test= 1.45D+00 RLast= 7.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00250 0.00489 0.00843 0.01128 Eigenvalues --- 0.01740 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02341 0.02439 Eigenvalues --- 0.02875 0.03092 0.03850 0.03954 0.05221 Eigenvalues --- 0.05923 0.06220 0.07330 0.07610 0.07743 Eigenvalues --- 0.07999 0.08083 0.08712 0.09162 0.09441 Eigenvalues --- 0.09552 0.10182 0.10834 0.11308 0.11658 Eigenvalues --- 0.11903 0.12526 0.15918 0.16001 0.16006 Eigenvalues --- 0.16130 0.16204 0.18872 0.22024 0.23007 Eigenvalues --- 0.24714 0.33178 0.33640 0.33968 0.34043 Eigenvalues --- 0.36611 0.41033 0.44282 0.45647 0.45983 Eigenvalues --- 0.54707 0.810941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77494527D-05. Quartic linear search produced a step of 0.78895. Iteration 1 RMS(Cart)= 0.00627173 RMS(Int)= 0.00004638 Iteration 2 RMS(Cart)= 0.00003654 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71516 0.00001 0.00735 -0.00239 0.00504 4.72021 R2 5.01538 -0.00017 -0.00740 0.00044 -0.00698 5.00840 R3 7.14448 0.00008 0.01425 0.00915 0.02336 7.16784 R4 4.76169 -0.00006 0.00605 -0.00121 0.00488 4.76657 R5 3.86917 -0.00023 0.00257 -0.00084 0.00173 3.87090 R6 7.55147 0.00023 0.01032 0.00652 0.01684 7.56832 R7 4.66167 -0.00045 0.00548 -0.00887 -0.00334 4.65833 R8 5.26716 -0.00015 0.00329 0.00475 0.00801 5.27518 R9 4.67375 0.00034 0.00317 0.00796 0.01116 4.68491 R10 4.69498 0.00007 0.00626 -0.00049 0.00575 4.70073 R11 4.92247 -0.00037 -0.00753 -0.00322 -0.01074 4.91173 R12 4.75602 0.00004 0.00519 -0.00011 0.00511 4.76113 R13 4.71675 0.00014 -0.00345 -0.00094 -0.00440 4.71235 R14 4.68263 -0.00031 -0.00032 -0.00382 -0.00406 4.67857 R15 4.67408 0.00012 -0.00248 0.00147 -0.00098 4.67310 R16 4.83161 0.00017 -0.00080 0.00181 0.00096 4.83257 R17 4.78122 -0.00021 0.00318 -0.00390 -0.00075 4.78048 R18 4.88682 -0.00015 -0.00825 -0.00334 -0.01159 4.87523 R19 4.87003 -0.00003 0.01486 0.00023 0.01498 4.88500 R20 4.58400 -0.00009 0.00760 0.00142 0.00894 4.59294 R21 4.61594 0.00017 0.00267 0.00204 0.00473 4.62067 R22 4.70017 0.00024 0.00227 0.00219 0.00450 4.70467 R23 4.67472 0.00003 0.00160 0.00298 0.00456 4.67928 R24 4.82034 -0.00036 0.00061 -0.00525 -0.00464 4.81570 R25 4.86016 -0.00004 -0.00014 0.00058 0.00045 4.86061 R26 2.57208 0.00027 -0.00184 0.00016 -0.00167 2.57040 R27 2.57364 0.00004 -0.00129 -0.00011 -0.00140 2.57224 R28 2.65266 -0.00013 0.00074 -0.00010 0.00064 2.65330 R29 2.05217 -0.00012 0.00040 -0.00008 0.00032 2.05249 R30 2.65227 0.00000 0.00059 0.00008 0.00067 2.65294 R31 2.05170 -0.00012 0.00042 -0.00008 0.00034 2.05205 R32 2.66019 0.00015 -0.00027 0.00012 -0.00015 2.66005 R33 2.05123 -0.00004 0.00010 -0.00002 0.00008 2.05131 R34 2.66073 0.00003 -0.00024 -0.00007 -0.00031 2.66043 R35 2.05123 -0.00004 0.00012 -0.00002 0.00010 2.05133 R36 2.05341 -0.00010 0.00043 -0.00006 0.00037 2.05378 A1 1.40734 -0.00001 -0.00211 -0.00056 -0.00268 1.40467 A2 2.69030 0.00005 0.00211 0.00003 0.00214 2.69244 A3 1.03517 0.00008 0.00017 0.00015 0.00026 1.03543 A4 2.32578 -0.00003 -0.00130 -0.00245 -0.00371 2.32207 A5 2.14162 -0.00004 0.00077 -0.00051 0.00025 2.14187 A6 2.55919 -0.00010 -0.00130 -0.00017 -0.00148 2.55771 A7 1.36518 -0.00005 -0.00141 -0.00192 -0.00332 1.36186 A8 1.01186 0.00001 -0.00172 -0.00062 -0.00234 1.00951 A9 1.78241 -0.00006 -0.00253 -0.00041 -0.00295 1.77946 A10 1.61789 0.00001 -0.00133 0.00055 -0.00079 1.61710 A11 1.43879 0.00007 -0.00036 0.00106 0.00069 1.43948 A12 1.08161 0.00000 -0.00141 0.00096 -0.00045 1.08115 A13 1.70831 -0.00001 -0.00147 0.00055 -0.00095 1.70736 A14 2.24455 0.00010 0.00359 0.00355 0.00708 2.25164 A15 2.02539 0.00007 -0.00218 0.00162 -0.00059 2.02480 A16 1.72871 0.00004 0.00226 0.00098 0.00322 1.73193 A17 1.07483 0.00009 -0.00142 0.00175 0.00031 1.07513 A18 1.44977 -0.00001 0.00052 -0.00011 0.00037 1.45015 A19 2.64439 0.00003 -0.00044 0.00054 0.00010 2.64449 A20 1.95665 0.00002 -0.00174 -0.00130 -0.00303 1.95362 A21 2.05354 0.00000 -0.00021 -0.00108 -0.00130 2.05224 A22 1.70902 -0.00005 -0.00136 -0.00068 -0.00206 1.70696 A23 1.97597 0.00005 -0.00110 0.00135 0.00022 1.97619 A24 2.08704 0.00001 0.00187 -0.00014 0.00172 2.08876 A25 2.17868 0.00000 0.00117 0.00094 0.00208 2.18076 A26 1.72243 0.00008 0.00389 -0.00028 0.00356 1.72599 A27 1.42837 0.00009 0.00284 0.00121 0.00405 1.43242 A28 1.10862 0.00005 -0.00151 -0.00038 -0.00193 1.10669 A29 2.68759 -0.00002 0.00423 0.00097 0.00516 2.69275 A30 2.07414 0.00002 -0.00183 -0.00142 -0.00320 2.07094 A31 2.08263 -0.00011 -0.00623 -0.00210 -0.00825 2.07438 A32 1.71499 -0.00004 -0.00223 -0.00009 -0.00230 1.71270 A33 2.03281 -0.00004 -0.00099 0.00037 -0.00063 2.03218 A34 1.78608 -0.00007 -0.00471 -0.00174 -0.00644 1.77964 A35 1.70472 -0.00003 -0.00262 -0.00158 -0.00420 1.70051 A36 1.71239 0.00000 -0.00077 -0.00060 -0.00138 1.71101 A37 1.08560 0.00002 -0.00062 -0.00058 -0.00126 1.08434 A38 1.43763 0.00000 0.00013 0.00002 0.00010 1.43773 A39 2.13144 -0.00012 -0.00242 -0.00175 -0.00416 2.12729 A40 2.50362 -0.00012 -0.00190 -0.00055 -0.00250 2.50112 A41 2.05431 -0.00006 -0.00064 -0.00192 -0.00258 2.05173 A42 2.03063 -0.00006 0.00095 -0.00012 0.00080 2.03143 A43 1.74815 -0.00010 -0.00491 -0.00113 -0.00605 1.74211 A44 2.02516 -0.00002 -0.00188 -0.00163 -0.00354 2.02163 A45 2.54415 -0.00001 0.00255 -0.00033 0.00218 2.54633 A46 2.01232 -0.00006 0.00189 -0.00087 0.00104 2.01335 A47 2.01792 0.00004 0.00261 0.00119 0.00381 2.02172 A48 1.68056 0.00011 -0.00127 0.00130 0.00002 1.68058 A49 2.10171 0.00001 0.00673 0.00046 0.00718 2.10889 A50 2.10875 -0.00013 -0.00709 -0.00065 -0.00774 2.10100 A51 2.07273 0.00012 0.00036 0.00019 0.00055 2.07328 A52 2.13453 -0.00012 0.00026 -0.00016 0.00011 2.13463 A53 2.03092 -0.00003 0.00126 -0.00012 0.00114 2.03206 A54 2.11774 0.00015 -0.00152 0.00028 -0.00124 2.11649 A55 2.13386 -0.00010 0.00017 -0.00012 0.00005 2.13391 A56 2.03060 0.00003 0.00121 0.00009 0.00130 2.03190 A57 2.11873 0.00007 -0.00138 0.00003 -0.00135 2.11738 A58 2.07503 0.00005 -0.00055 0.00005 -0.00051 2.07453 A59 2.09040 -0.00001 0.00025 0.00006 0.00031 2.09070 A60 2.11776 -0.00003 0.00031 -0.00011 0.00020 2.11796 A61 2.07538 0.00005 -0.00053 0.00003 -0.00049 2.07489 A62 2.09056 -0.00004 0.00029 -0.00003 0.00026 2.09082 A63 2.11724 -0.00002 0.00024 0.00000 0.00024 2.11747 A64 2.07484 0.00000 0.00028 0.00001 0.00029 2.07513 A65 2.10451 -0.00002 -0.00015 -0.00009 -0.00024 2.10427 A66 2.10384 0.00002 -0.00013 0.00008 -0.00005 2.10379 D1 -0.87553 -0.00001 -0.00064 -0.00021 -0.00087 -0.87640 D2 0.32259 0.00008 0.00476 0.00081 0.00559 0.32818 D3 2.68049 -0.00002 -0.00333 0.00480 0.00146 2.68195 D4 -2.40458 0.00008 0.00207 0.00583 0.00792 -2.39666 D5 0.40305 -0.00020 -0.01043 -0.00783 -0.01837 0.38468 D6 -0.94274 -0.00005 -0.00352 -0.00258 -0.00610 -0.94884 D7 -2.05451 -0.00011 -0.00846 -0.00718 -0.01573 -2.07024 D8 2.88288 0.00004 -0.00155 -0.00194 -0.00346 2.87942 D9 -0.64961 0.00001 -0.00394 0.00104 -0.00290 -0.65251 D10 0.40161 -0.00003 -0.00374 0.00018 -0.00355 0.39806 D11 2.28174 0.00004 -0.00180 -0.00131 -0.00311 2.27863 D12 -2.95023 0.00000 -0.00161 -0.00217 -0.00376 -2.95400 D13 1.42213 -0.00011 0.00317 0.00018 0.00333 1.42547 D14 0.03446 0.00003 0.00939 0.00308 0.01237 0.04683 D15 -2.71072 -0.00008 0.00064 -0.00416 -0.00352 -2.71424 D16 2.18479 0.00006 0.00685 -0.00126 0.00552 2.19031 D17 -1.12875 -0.00002 0.00068 -0.00548 -0.00479 -1.13354 D18 2.01460 0.00000 0.00268 -0.00500 -0.00230 2.01230 D19 -2.88652 -0.00001 -0.00440 -0.00130 -0.00571 -2.89223 D20 0.25683 0.00001 -0.00239 -0.00082 -0.00322 0.25361 D21 2.50457 -0.00003 -0.00252 0.00041 -0.00211 2.50246 D22 -0.63526 -0.00001 -0.00051 0.00088 0.00038 -0.63488 D23 1.67067 -0.00002 -0.00101 0.00271 0.00169 1.67236 D24 -1.46916 0.00000 0.00100 0.00318 0.00418 -1.46498 D25 -0.50648 -0.00005 -0.00052 -0.00092 -0.00145 -0.50792 D26 0.48378 0.00004 0.00040 0.00013 0.00051 0.48429 D27 0.24707 0.00005 -0.00251 0.00014 -0.00238 0.24469 D28 -0.97870 -0.00005 -0.00311 -0.00195 -0.00503 -0.98372 D29 -0.01049 0.00003 -0.00130 -0.00184 -0.00316 -0.01365 D30 -1.03981 0.00000 -0.00061 -0.00049 -0.00107 -1.04088 D31 1.51171 0.00004 0.00471 0.00173 0.00643 1.51814 D32 0.28556 -0.00003 0.00674 0.00180 0.00863 0.29419 D33 -0.81479 0.00002 0.00284 -0.00164 0.00121 -0.81357 D34 0.20699 0.00007 -0.00060 -0.00098 -0.00156 0.20543 D35 0.26616 -0.00006 0.00254 -0.00176 0.00079 0.26695 D36 1.28794 -0.00001 -0.00089 -0.00110 -0.00199 1.28595 D37 1.73480 0.00005 0.00182 0.00150 0.00331 1.73811 D38 0.57561 0.00005 0.00439 0.00134 0.00573 0.58134 D39 1.09579 0.00000 0.00332 0.00082 0.00414 1.09993 D40 -0.06340 0.00000 0.00589 0.00066 0.00656 -0.05684 D41 -2.04355 0.00012 0.00131 0.00094 0.00226 -2.04129 D42 0.07984 -0.00001 0.00244 0.00107 0.00352 0.08336 D43 -1.30173 0.00006 0.00069 0.00092 0.00162 -1.30011 D44 0.82166 -0.00007 0.00182 0.00106 0.00288 0.82454 D45 -0.25512 0.00007 -0.00250 0.00164 -0.00088 -0.25600 D46 -1.43740 -0.00005 -0.00318 -0.00023 -0.00344 -1.44084 D47 0.63704 0.00009 -0.00439 0.00137 -0.00304 0.63400 D48 -0.54524 -0.00003 -0.00507 -0.00050 -0.00561 -0.55084 D49 0.58847 -0.00003 -0.00522 0.00069 -0.00455 0.58392 D50 -0.61837 0.00004 -0.00301 0.00077 -0.00225 -0.62062 D51 -0.26346 0.00005 -0.00215 0.00169 -0.00046 -0.26392 D52 -1.47030 0.00012 0.00006 0.00177 0.00184 -1.46846 D53 -1.25416 0.00007 0.01212 0.00639 0.01863 -1.23553 D54 0.10489 -0.00007 0.00509 0.00059 0.00564 0.11053 D55 -0.53885 0.00022 0.00844 0.00816 0.01670 -0.52215 D56 0.82019 0.00008 0.00141 0.00237 0.00371 0.82391 D57 1.96383 0.00007 0.00500 0.00215 0.00713 1.97096 D58 1.23544 0.00009 0.00599 0.00391 0.00989 1.24533 D59 0.73256 -0.00003 0.00382 -0.00172 0.00213 0.73468 D60 0.00417 -0.00001 0.00481 0.00004 0.00488 0.00905 D61 0.25676 -0.00006 0.00289 -0.00158 0.00133 0.25809 D62 1.28984 0.00000 0.00384 -0.00081 0.00305 1.29289 D63 -0.83716 -0.00010 -0.00130 -0.00231 -0.00357 -0.84073 D64 0.19591 -0.00003 -0.00035 -0.00153 -0.00184 0.19406 D65 -0.96516 -0.00006 -0.00384 0.00123 -0.00261 -0.96777 D66 -0.15544 -0.00001 -0.00141 0.00140 0.00000 -0.15544 D67 0.08004 -0.00010 -0.00380 -0.00160 -0.00543 0.07461 D68 0.88975 -0.00005 -0.00136 -0.00144 -0.00281 0.88694 D69 2.35260 0.00003 0.00443 0.00290 0.00734 2.35994 D70 0.60805 0.00004 -0.00027 0.00073 0.00042 0.60847 D71 0.56408 -0.00005 0.00435 0.00244 0.00679 0.57087 D72 -1.18047 -0.00004 -0.00035 0.00026 -0.00013 -1.18060 D73 -0.54472 -0.00003 -0.00597 -0.00165 -0.00761 -0.55233 D74 0.69947 -0.00009 -0.00870 -0.00223 -0.01091 0.68856 D75 -1.41307 -0.00005 -0.00453 -0.00186 -0.00635 -1.41942 D76 -0.16888 -0.00011 -0.00725 -0.00243 -0.00965 -0.17853 D77 -0.92087 0.00013 0.00458 0.00261 0.00722 -0.91366 D78 0.16508 -0.00001 0.00223 0.00019 0.00242 0.16750 D79 0.16962 0.00012 0.00746 0.00237 0.00982 0.17944 D80 1.25557 -0.00002 0.00512 -0.00004 0.00502 1.26060 D81 1.26736 0.00008 0.00061 0.00119 0.00185 1.26921 D82 0.18889 0.00004 0.00111 0.00074 0.00188 0.19077 D83 0.16874 0.00012 0.00722 0.00242 0.00960 0.17833 D84 -0.90974 0.00008 0.00771 0.00197 0.00962 -0.90011 D85 -0.58888 0.00006 -0.00491 -0.00040 -0.00532 -0.59420 D86 0.67161 -0.00013 -0.00824 -0.00237 -0.01063 0.66098 D87 -1.42787 0.00008 -0.00415 -0.00037 -0.00450 -1.43237 D88 -0.16737 -0.00011 -0.00748 -0.00234 -0.00981 -0.17718 D89 -2.10496 0.00008 -0.00146 0.00001 -0.00143 -2.10638 D90 0.10468 0.00001 0.00479 0.00007 0.00487 0.10956 D91 -1.37524 0.00004 -0.00459 -0.00086 -0.00545 -1.38069 D92 0.83440 -0.00002 0.00166 -0.00080 0.00085 0.83525 D93 0.49023 -0.00002 -0.01322 -0.00418 -0.01740 0.47284 D94 -0.22136 0.00001 -0.00801 -0.00137 -0.00932 -0.23067 D95 -0.43437 0.00006 -0.00841 -0.00162 -0.01009 -0.44445 D96 -1.14596 0.00009 -0.00320 0.00120 -0.00201 -1.14796 D97 -3.13965 0.00002 0.00190 0.00045 0.00237 -3.13727 D98 0.00103 0.00002 0.00193 0.00047 0.00241 0.00345 D99 0.00022 0.00000 -0.00006 -0.00002 -0.00008 0.00013 D100 3.14090 0.00000 -0.00004 0.00000 -0.00005 3.14085 D101 3.13997 -0.00002 -0.00194 -0.00056 -0.00248 3.13749 D102 -0.00110 -0.00002 -0.00193 -0.00054 -0.00246 -0.00356 D103 0.00012 0.00000 0.00004 -0.00009 -0.00005 0.00007 D104 -3.14096 0.00000 0.00005 -0.00007 -0.00003 -3.14099 D105 -0.00045 0.00000 0.00006 0.00009 0.00015 -0.00030 D106 3.14122 0.00000 -0.00003 0.00007 0.00004 3.14126 D107 -3.14109 0.00000 0.00003 0.00008 0.00011 -3.14098 D108 0.00058 0.00000 -0.00006 0.00006 0.00000 0.00058 D109 -0.00020 0.00000 -0.00001 0.00011 0.00011 -0.00009 D110 3.14129 0.00000 0.00004 0.00010 0.00014 3.14143 D111 3.14085 0.00000 -0.00001 0.00009 0.00009 3.14093 D112 -0.00085 0.00000 0.00003 0.00008 0.00012 -0.00073 D113 0.00035 0.00000 -0.00002 -0.00007 -0.00009 0.00026 D114 -3.14128 0.00000 0.00005 -0.00011 -0.00006 -3.14134 D115 -3.14132 0.00000 0.00006 -0.00005 0.00002 -3.14130 D116 0.00024 0.00000 0.00013 -0.00008 0.00005 0.00028 D117 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D118 3.14159 0.00000 -0.00007 0.00001 -0.00006 3.14153 D119 -3.14153 0.00000 -0.00005 -0.00002 -0.00006 3.14159 D120 0.00010 0.00000 -0.00012 0.00002 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.031842 0.001800 NO RMS Displacement 0.006291 0.001200 NO Predicted change in Energy=-2.429971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 06:10:57 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.698530 -0.219378 -0.061951 2 29 0 -0.935790 0.050235 6.412354 3 29 0 2.285828 0.132104 4.034469 4 29 0 -1.944080 -0.197471 4.176594 5 29 0 0.269002 -1.301744 4.287945 6 29 0 1.509876 -1.324101 2.026216 7 29 0 -0.848861 -0.737934 2.026333 8 29 0 -1.398563 1.645584 2.489799 9 29 0 0.974754 1.060825 2.093759 10 29 0 0.106073 1.247106 4.507575 11 7 0 0.340716 -0.117553 -2.076277 12 6 0 1.368277 -0.113151 -2.967479 13 6 0 -0.934880 -0.047938 -2.546170 14 6 0 1.158841 -0.039198 -4.353865 15 1 0 2.369750 -0.169358 -2.550861 16 6 0 -1.225233 0.028059 -3.917587 17 1 0 -1.725109 -0.053564 -1.801401 18 6 0 -0.160667 0.032557 -4.838828 19 1 0 2.009292 -0.038251 -5.028445 20 1 0 -2.257790 0.081888 -4.248152 21 1 0 -0.354655 0.090480 -5.906619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.682838 0.000000 3 Cu 4.407234 4.004980 0.000000 4 Cu 4.994910 2.465083 4.245108 0.000000 5 Cu 4.503066 2.791503 2.487521 2.475793 0.000000 6 Cu 2.497826 5.206563 2.599176 4.221757 2.579862 7 Cu 2.650330 4.457124 3.823068 2.472899 2.585031 8 Cu 3.793060 4.259782 4.272161 2.557287 3.834168 9 Cu 2.522360 4.829259 2.519483 3.800145 3.300647 10 Cu 4.835509 2.479145 2.493670 2.529719 2.563478 11 N 2.048392 8.585714 6.417710 6.657708 6.473853 12 C 2.983611 9.660056 7.066068 7.875061 7.433864 13 C 2.978048 8.959063 7.328724 6.799735 7.051701 14 C 4.320287 10.968453 8.465435 9.078651 8.778765 15 H 2.998358 9.555839 6.592761 7.991781 7.243253 16 C 4.316019 10.334020 8.693306 8.129168 8.445820 17 H 2.987843 8.252247 7.083746 5.983735 6.527983 18 C 4.860066 11.277864 9.204925 9.193003 9.233794 19 H 5.139744 11.814112 9.068732 10.019344 9.561388 20 H 5.133699 10.742210 9.447158 8.435212 9.009110 21 H 5.946878 12.332739 10.285870 10.211776 10.308073 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430479 0.000000 8 Cu 4.182457 2.489604 0.000000 9 Cu 2.445156 2.562352 2.476171 0.000000 10 Cu 3.839129 3.317958 2.548359 2.572124 0.000000 11 N 4.433186 4.316408 5.194496 4.379472 6.727887 12 C 5.140373 5.499473 6.366351 5.210489 7.701941 13 C 5.339676 4.625071 5.333292 5.138579 7.246796 14 C 6.517640 6.725030 7.497636 6.543378 9.015988 15 H 4.798171 5.624361 6.549996 5.003185 7.546664 16 C 6.681164 6.004880 6.610675 6.484044 8.616369 17 H 5.170110 3.985940 4.626892 4.868613 6.696876 18 C 7.194446 6.942456 7.605459 7.099808 9.428761 19 H 7.188259 7.643853 8.424534 7.280386 9.808674 20 H 7.452503 6.482773 6.970179 7.185227 9.143760 21 H 8.270876 7.991385 8.602786 8.167922 10.488351 11 12 13 14 15 11 N 0.000000 12 C 1.360199 0.000000 13 C 1.361173 2.342282 0.000000 14 C 2.421337 1.404066 2.766136 0.000000 15 H 2.084440 1.086130 3.306864 2.175791 0.000000 16 C 2.421533 2.765672 1.403875 2.424597 3.851080 17 H 2.085014 3.306406 1.085898 3.851291 4.164489 18 C 2.811690 2.420919 2.421190 1.407636 3.417392 19 H 3.392010 2.159652 3.850965 1.085507 2.507098 20 H 3.392499 3.850523 2.159557 3.420410 4.935387 21 H 3.898505 3.412991 3.412981 2.172218 4.330244 16 17 18 19 20 16 C 0.000000 17 H 2.175955 0.000000 18 C 1.407837 3.417726 0.000000 19 H 3.420608 4.935565 2.179379 0.000000 20 H 1.085515 2.507725 2.179279 4.339502 0.000000 21 H 2.172108 4.330324 1.086814 2.525076 2.524383 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3021397 0.0892071 0.0811326 Leave Link 202 at Wed Jul 30 06:11:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.3344436153 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 06:11:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 06:11:39 2008, MaxMem= 1009254400 cpu: 29.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 06:11:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.85384429527 Leave Link 401 at Wed Jul 30 06:12:13 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08201496314 DIIS: error= 6.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08201496314 IErMin= 1 ErrMin= 6.27D-04 ErrMax= 6.27D-04 EMaxC= 1.00D-01 BMatC= 6.35D-05 BMatP= 6.35D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=4.11D-03 OVMax= 2.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 1.00D+00 E= -2210.08212529037 Delta-E= -0.000110327233 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08212529037 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 6.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02 0.997D+00 Coeff: 0.300D-02 0.997D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=1.07D-03 DE=-1.10D-04 OVMax= 1.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 1.05D+00 E= -2210.08211541566 Delta-E= 0.000009874713 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08212529037 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.44D-06 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.330D-01 0.749D+00 0.284D+00 Coeff-En: 0.000D+00 0.783D+00 0.217D+00 Coeff: -0.155D-01 0.767D+00 0.249D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=6.02D-04 DE= 9.87D-06 OVMax= 7.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.84D-06 CP: 1.00D+00 1.05D+00 4.22D-01 E= -2210.08212803932 Delta-E= -0.000012623661 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08212803932 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.419D+00 0.136D+00 0.466D+00 Coeff: -0.214D-01 0.419D+00 0.136D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.48D-04 DE=-1.26D-05 OVMax= 2.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 1.05D+00 3.78D-01 7.84D-01 E= -2210.08212826657 Delta-E= -0.000000227245 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08212826657 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.119D+00 0.321D-01 0.338D+00 0.518D+00 Coeff: -0.724D-02 0.119D+00 0.321D-01 0.338D+00 0.518D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=8.11D-05 DE=-2.27D-07 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.06D+00 3.79D-01 7.92D-01 6.65D-01 E= -2210.08212830943 Delta-E= -0.000000042858 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08212830943 IErMin= 6 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-03-0.645D-03-0.588D-02 0.157D+00 0.389D+00 0.461D+00 Coeff: -0.804D-03-0.645D-03-0.588D-02 0.157D+00 0.389D+00 0.461D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.27D-05 DE=-4.29D-08 OVMax= 4.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.06D+00 3.80D-01 8.09D-01 7.98D-01 CP: 6.80D-01 E= -2210.08212832395 Delta-E= -0.000000014519 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08212832395 IErMin= 7 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.171D-01-0.918D-02 0.636D-01 0.198D+00 0.324D+00 Coeff-Com: 0.440D+00 Coeff: 0.408D-03-0.171D-01-0.918D-02 0.636D-01 0.198D+00 0.324D+00 Coeff: 0.440D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=8.05D-06 DE=-1.45D-08 OVMax= 2.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.06D+00 3.82D-01 8.32D-01 7.84D-01 CP: 6.94D-01 7.23D-01 E= -2210.08212832649 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 6.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08212832649 IErMin= 8 ErrMin= 6.94D-07 ErrMax= 6.94D-07 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.110D-01-0.509D-02 0.188D-01 0.710D-01 0.137D+00 Coeff-Com: 0.274D+00 0.515D+00 Coeff: 0.380D-03-0.110D-01-0.509D-02 0.188D-01 0.710D-01 0.137D+00 Coeff: 0.274D+00 0.515D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=4.78D-06 DE=-2.55D-09 OVMax= 1.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.06D+00 3.83D-01 8.38D-01 7.88D-01 CP: 7.04D-01 7.42D-01 7.46D-01 E= -2210.08212832677 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08212832677 IErMin= 9 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.419D-02-0.168D-02-0.685D-03 0.881D-02 0.291D-01 Coeff-Com: 0.942D-01 0.367D+00 0.507D+00 Coeff: 0.192D-03-0.419D-02-0.168D-02-0.685D-03 0.881D-02 0.291D-01 Coeff: 0.942D-01 0.367D+00 0.507D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.87D-06 DE=-2.75D-10 OVMax= 8.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.48D-08 CP: 1.00D+00 1.06D+00 3.83D-01 8.38D-01 7.93D-01 CP: 7.12D-01 7.46D-01 8.48D-01 7.91D-01 E= -2210.08212832683 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08212832683 IErMin=10 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04-0.670D-03-0.107D-03-0.537D-02-0.112D-01-0.117D-01 Coeff-Com: 0.881D-02 0.175D+00 0.413D+00 0.433D+00 Coeff: 0.617D-04-0.670D-03-0.107D-03-0.537D-02-0.112D-01-0.117D-01 Coeff: 0.881D-02 0.175D+00 0.413D+00 0.433D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=1.06D-06 DE=-6.28D-11 OVMax= 3.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.06D+00 3.83D-01 8.39D-01 7.94D-01 CP: 7.17D-01 7.62D-01 8.86D-01 9.01D-01 6.95D-01 E= -2210.08212832681 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08212832683 IErMin=11 ErrMin= 7.73D-08 ErrMax= 7.73D-08 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-05 0.363D-03 0.268D-03-0.382D-02-0.980D-02-0.145D-01 Coeff-Com: -0.131D-01 0.540D-01 0.216D+00 0.312D+00 0.459D+00 Coeff: 0.716D-05 0.363D-03 0.268D-03-0.382D-02-0.980D-02-0.145D-01 Coeff: -0.131D-01 0.540D-01 0.216D+00 0.312D+00 0.459D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=4.76D-07 DE= 2.36D-11 OVMax= 1.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.06D+00 3.83D-01 8.39D-01 7.94D-01 CP: 7.18D-01 7.71D-01 9.03D-01 9.08D-01 7.44D-01 CP: 7.82D-01 E= -2210.08212832685 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08212832685 IErMin=12 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-05 0.346D-03 0.186D-03-0.127D-02-0.381D-02-0.631D-02 Coeff-Com: -0.849D-02-0.180D-02 0.469D-01 0.991D-01 0.277D+00 0.598D+00 Coeff: -0.743D-05 0.346D-03 0.186D-03-0.127D-02-0.381D-02-0.631D-02 Coeff: -0.849D-02-0.180D-02 0.469D-01 0.991D-01 0.277D+00 0.598D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.50D-07 DE=-4.37D-11 OVMax= 9.34D-07 SCF Done: E(RB+HF-LYP) = -2210.08212833 A.U. after 12 cycles Convg = 0.7921D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521070990803D+03 PE=-1.266842029986D+04 EE= 5.294932737118D+03 Leave Link 502 at Wed Jul 30 06:19:57 2008, MaxMem= 1009254400 cpu: 1797.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 06:20:18 2008, MaxMem= 1009254400 cpu: 38.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 06:20:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 06:23:02 2008, MaxMem= 1009254400 cpu: 568.5 (Enter /share/apps//g03/l716.exe) Dipole = 5.56154691D-02 3.75607319D-03-3.94057586D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000355556 -0.000249875 0.000169652 2 29 -0.000256587 -0.000247533 -0.000273690 3 29 0.000206006 -0.000368347 -0.000401646 4 29 0.000851743 -0.000196078 0.000903587 5 29 -0.000524408 0.000099116 -0.000145913 6 29 -0.000361985 0.000391272 0.000571963 7 29 0.000275517 -0.000097250 -0.000537758 8 29 0.000183224 0.000217629 0.000430400 9 29 0.000054872 0.000327432 -0.000480612 10 29 -0.000637105 0.000161103 -0.000546215 11 7 -0.000256279 -0.000081250 0.001030943 12 6 0.001259172 0.000028863 -0.000899663 13 6 -0.001188297 0.000069362 -0.000418431 14 6 0.000052075 -0.000013776 0.000463184 15 1 -0.000291809 0.000005273 0.000104692 16 6 0.000107446 -0.000017097 0.000334510 17 1 0.000273462 -0.000023655 -0.000057358 18 6 -0.000166906 0.000017906 -0.000568933 19 1 -0.000065350 -0.000008917 0.000059751 20 1 0.000077580 -0.000009485 0.000047464 21 1 0.000052072 -0.000004695 0.000214072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259172 RMS 0.000418320 Leave Link 716 at Wed Jul 30 06:23:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000838361 RMS 0.000126137 Search for a local minimum. Step number 58 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 Trust test= 1.45D+00 RLast= 8.02D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00250 0.00500 0.00828 0.01161 Eigenvalues --- 0.01301 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02209 0.02282 0.02395 Eigenvalues --- 0.02820 0.03094 0.03848 0.04032 0.05137 Eigenvalues --- 0.05864 0.06218 0.07325 0.07417 0.07650 Eigenvalues --- 0.07901 0.08057 0.08757 0.09165 0.09446 Eigenvalues --- 0.09553 0.10120 0.10645 0.11232 0.11669 Eigenvalues --- 0.11815 0.12633 0.15925 0.16001 0.16005 Eigenvalues --- 0.16126 0.16210 0.19322 0.22024 0.23229 Eigenvalues --- 0.24587 0.33178 0.33640 0.33968 0.34044 Eigenvalues --- 0.36564 0.41031 0.44374 0.45678 0.45975 Eigenvalues --- 0.54664 0.894331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26509441D-05. Quartic linear search produced a step of 0.80187. Iteration 1 RMS(Cart)= 0.00535078 RMS(Int)= 0.00004767 Iteration 2 RMS(Cart)= 0.00003351 RMS(Int)= 0.00003412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72021 -0.00015 0.00404 -0.00430 -0.00017 4.72004 R2 5.00840 -0.00017 -0.00560 0.00158 -0.00402 5.00437 R3 7.16784 0.00006 0.01873 0.00884 0.02752 7.19536 R4 4.76657 -0.00015 0.00391 -0.00231 0.00164 4.76821 R5 3.87090 -0.00028 0.00139 -0.00133 0.00006 3.87096 R6 7.56832 0.00014 0.01351 0.00249 0.01600 7.58432 R7 4.65833 -0.00044 -0.00267 -0.00781 -0.01042 4.64791 R8 5.27518 -0.00017 0.00643 0.00298 0.00937 5.28455 R9 4.68491 0.00016 0.00895 0.00468 0.01365 4.69855 R10 4.70073 0.00003 0.00461 -0.00127 0.00331 4.70404 R11 4.91173 -0.00035 -0.00861 -0.00238 -0.01099 4.90074 R12 4.76113 0.00003 0.00410 -0.00041 0.00373 4.76486 R13 4.71235 0.00018 -0.00353 -0.00057 -0.00410 4.70825 R14 4.67857 -0.00029 -0.00326 -0.00368 -0.00684 4.67173 R15 4.67310 0.00015 -0.00079 0.00185 0.00110 4.67420 R16 4.83257 0.00014 0.00077 0.00158 0.00231 4.83488 R17 4.78048 -0.00023 -0.00060 -0.00399 -0.00460 4.77588 R18 4.87523 -0.00014 -0.00929 -0.00271 -0.01200 4.86323 R19 4.88500 -0.00013 0.01201 -0.00172 0.01015 4.89516 R20 4.59294 -0.00026 0.00717 -0.00104 0.00603 4.59897 R21 4.62067 0.00004 0.00380 0.00103 0.00485 4.62553 R22 4.70467 0.00017 0.00360 0.00153 0.00516 4.70983 R23 4.67928 -0.00003 0.00366 0.00216 0.00582 4.68511 R24 4.81570 -0.00036 -0.00372 -0.00535 -0.00906 4.80664 R25 4.86061 0.00003 0.00036 0.00142 0.00178 4.86239 R26 2.57040 0.00084 -0.00134 0.00072 -0.00062 2.56978 R27 2.57224 0.00068 -0.00112 0.00039 -0.00073 2.57152 R28 2.65330 -0.00032 0.00051 -0.00032 0.00019 2.65349 R29 2.05249 -0.00023 0.00026 -0.00020 0.00006 2.05254 R30 2.65294 -0.00024 0.00054 -0.00015 0.00039 2.65332 R31 2.05205 -0.00024 0.00028 -0.00020 0.00007 2.05212 R32 2.66005 0.00026 -0.00012 0.00018 0.00006 2.66010 R33 2.05131 -0.00009 0.00006 -0.00005 0.00001 2.05132 R34 2.66043 0.00021 -0.00025 0.00004 -0.00021 2.66022 R35 2.05133 -0.00009 0.00008 -0.00005 0.00002 2.05135 R36 2.05378 -0.00022 0.00030 -0.00019 0.00011 2.05389 A1 1.40467 -0.00002 -0.00215 -0.00069 -0.00285 1.40182 A2 2.69244 0.00005 0.00172 0.00019 0.00193 2.69437 A3 1.03543 0.00005 0.00021 -0.00027 -0.00013 1.03530 A4 2.32207 -0.00001 -0.00297 -0.00199 -0.00490 2.31716 A5 2.14187 -0.00002 0.00020 -0.00057 -0.00038 2.14149 A6 2.55771 -0.00009 -0.00119 -0.00041 -0.00164 2.55606 A7 1.36186 -0.00003 -0.00266 -0.00129 -0.00395 1.35790 A8 1.00951 0.00002 -0.00188 -0.00011 -0.00199 1.00753 A9 1.77946 -0.00005 -0.00236 0.00000 -0.00238 1.77708 A10 1.61710 0.00001 -0.00063 0.00082 0.00017 1.61727 A11 1.43948 0.00006 0.00055 0.00098 0.00153 1.44100 A12 1.08115 -0.00001 -0.00036 0.00099 0.00062 1.08177 A13 1.70736 -0.00002 -0.00076 0.00063 -0.00014 1.70722 A14 2.25164 0.00006 0.00568 0.00222 0.00784 2.25948 A15 2.02480 0.00004 -0.00047 0.00107 0.00057 2.02537 A16 1.73193 0.00001 0.00259 0.00058 0.00316 1.73509 A17 1.07513 0.00008 0.00025 0.00172 0.00195 1.07708 A18 1.45015 -0.00002 0.00030 -0.00034 -0.00009 1.45005 A19 2.64449 0.00001 0.00008 0.00027 0.00035 2.64485 A20 1.95362 0.00003 -0.00243 -0.00071 -0.00313 1.95049 A21 2.05224 0.00001 -0.00104 -0.00093 -0.00198 2.05027 A22 1.70696 -0.00006 -0.00165 -0.00075 -0.00243 1.70453 A23 1.97619 0.00004 0.00018 0.00128 0.00143 1.97762 A24 2.08876 0.00002 0.00138 -0.00022 0.00115 2.08991 A25 2.18076 0.00004 0.00166 0.00142 0.00305 2.18381 A26 1.72599 0.00007 0.00285 -0.00065 0.00215 1.72814 A27 1.43242 0.00008 0.00325 0.00100 0.00424 1.43666 A28 1.10669 0.00004 -0.00155 -0.00035 -0.00195 1.10474 A29 2.69275 0.00000 0.00414 0.00089 0.00495 2.69770 A30 2.07094 0.00003 -0.00256 -0.00117 -0.00368 2.06725 A31 2.07438 -0.00006 -0.00662 -0.00114 -0.00767 2.06671 A32 1.71270 -0.00003 -0.00184 0.00013 -0.00167 1.71102 A33 2.03218 -0.00002 -0.00051 0.00076 0.00026 2.03243 A34 1.77964 -0.00005 -0.00516 -0.00123 -0.00637 1.77327 A35 1.70051 -0.00002 -0.00337 -0.00132 -0.00469 1.69583 A36 1.71101 0.00002 -0.00110 -0.00035 -0.00145 1.70956 A37 1.08434 0.00000 -0.00101 -0.00081 -0.00189 1.08246 A38 1.43773 0.00000 0.00008 -0.00002 0.00000 1.43773 A39 2.12729 -0.00012 -0.00333 -0.00169 -0.00500 2.12228 A40 2.50112 -0.00008 -0.00200 0.00005 -0.00201 2.49911 A41 2.05173 -0.00006 -0.00206 -0.00196 -0.00404 2.04770 A42 2.03143 -0.00005 0.00064 -0.00017 0.00043 2.03186 A43 1.74211 -0.00008 -0.00485 -0.00069 -0.00554 1.73657 A44 2.02163 0.00001 -0.00284 -0.00076 -0.00363 2.01800 A45 2.54633 -0.00002 0.00174 -0.00050 0.00120 2.54753 A46 2.01335 -0.00006 0.00083 -0.00104 -0.00018 2.01317 A47 2.02172 0.00000 0.00305 0.00068 0.00374 2.02547 A48 1.68058 0.00009 0.00002 0.00113 0.00113 1.68171 A49 2.10889 -0.00030 0.00576 -0.00130 0.00446 2.11335 A50 2.10100 0.00027 -0.00621 0.00129 -0.00492 2.09608 A51 2.07328 0.00002 0.00044 0.00001 0.00045 2.07373 A52 2.13463 -0.00019 0.00009 -0.00019 -0.00011 2.13453 A53 2.03206 -0.00012 0.00091 -0.00052 0.00039 2.03245 A54 2.11649 0.00031 -0.00100 0.00071 -0.00029 2.11621 A55 2.13391 -0.00017 0.00004 -0.00015 -0.00011 2.13380 A56 2.03190 -0.00007 0.00104 -0.00036 0.00068 2.03258 A57 2.11738 0.00024 -0.00108 0.00051 -0.00058 2.11680 A58 2.07453 0.00016 -0.00041 0.00022 -0.00019 2.07434 A59 2.09070 -0.00009 0.00025 -0.00004 0.00020 2.09091 A60 2.11796 -0.00007 0.00016 -0.00018 -0.00002 2.11794 A61 2.07489 0.00016 -0.00039 0.00020 -0.00019 2.07470 A62 2.09082 -0.00010 0.00021 -0.00012 0.00008 2.09090 A63 2.11747 -0.00006 0.00019 -0.00008 0.00011 2.11758 A64 2.07513 0.00002 0.00023 -0.00009 0.00014 2.07527 A65 2.10427 -0.00002 -0.00019 -0.00002 -0.00021 2.10406 A66 2.10379 0.00001 -0.00004 0.00011 0.00007 2.10386 D1 -0.87640 -0.00005 -0.00070 -0.00064 -0.00133 -0.87773 D2 0.32818 0.00006 0.00448 0.00007 0.00458 0.33276 D3 2.68195 -0.00003 0.00117 0.00460 0.00578 2.68773 D4 -2.39666 0.00007 0.00635 0.00532 0.01170 -2.38496 D5 0.38468 -0.00016 -0.01473 -0.00692 -0.02178 0.36290 D6 -0.94884 -0.00006 -0.00489 -0.00262 -0.00751 -0.95635 D7 -2.07024 -0.00007 -0.01261 -0.00574 -0.01846 -2.08870 D8 2.87942 0.00002 -0.00278 -0.00144 -0.00419 2.87523 D9 -0.65251 0.00002 -0.00232 0.00153 -0.00082 -0.65332 D10 0.39806 -0.00001 -0.00285 0.00075 -0.00210 0.39596 D11 2.27863 0.00004 -0.00249 -0.00084 -0.00333 2.27530 D12 -2.95400 0.00000 -0.00302 -0.00162 -0.00461 -2.95860 D13 1.42547 -0.00008 0.00267 0.00025 0.00290 1.42837 D14 0.04683 0.00004 0.00992 0.00279 0.01261 0.05944 D15 -2.71424 -0.00005 -0.00282 -0.00388 -0.00668 -2.72092 D16 2.19031 0.00007 0.00443 -0.00135 0.00303 2.19334 D17 -1.13354 -0.00003 -0.00384 -0.00547 -0.00930 -1.14284 D18 2.01230 -0.00002 -0.00185 -0.00528 -0.00711 2.00519 D19 -2.89223 -0.00001 -0.00458 -0.00115 -0.00574 -2.89798 D20 0.25361 0.00001 -0.00258 -0.00096 -0.00356 0.25005 D21 2.50246 -0.00002 -0.00169 0.00066 -0.00102 2.50144 D22 -0.63488 -0.00001 0.00031 0.00085 0.00117 -0.63372 D23 1.67236 0.00000 0.00136 0.00323 0.00457 1.67693 D24 -1.46498 0.00001 0.00335 0.00342 0.00676 -1.45823 D25 -0.50792 -0.00002 -0.00116 -0.00060 -0.00178 -0.50970 D26 0.48429 0.00004 0.00041 0.00016 0.00055 0.48484 D27 0.24469 0.00002 -0.00191 -0.00017 -0.00209 0.24260 D28 -0.98372 -0.00003 -0.00403 -0.00137 -0.00537 -0.98909 D29 -0.01365 0.00002 -0.00253 -0.00071 -0.00326 -0.01691 D30 -1.04088 0.00003 -0.00086 0.00030 -0.00053 -1.04141 D31 1.51814 0.00001 0.00516 0.00091 0.00607 1.52421 D32 0.29419 -0.00005 0.00692 0.00027 0.00726 0.30144 D33 -0.81357 0.00001 0.00097 -0.00187 -0.00088 -0.81445 D34 0.20543 0.00007 -0.00125 -0.00091 -0.00215 0.20328 D35 0.26695 -0.00004 0.00063 -0.00172 -0.00107 0.26587 D36 1.28595 0.00002 -0.00159 -0.00076 -0.00234 1.28361 D37 1.73811 0.00007 0.00265 0.00197 0.00459 1.74270 D38 0.58134 0.00002 0.00459 0.00098 0.00557 0.58690 D39 1.09993 0.00005 0.00332 0.00129 0.00459 1.10452 D40 -0.05684 0.00000 0.00526 0.00031 0.00557 -0.05127 D41 -2.04129 0.00007 0.00181 0.00010 0.00192 -2.03937 D42 0.08336 -0.00001 0.00282 0.00084 0.00368 0.08703 D43 -1.30011 0.00002 0.00130 0.00029 0.00159 -1.29852 D44 0.82454 -0.00006 0.00231 0.00103 0.00334 0.82788 D45 -0.25600 0.00006 -0.00070 0.00164 0.00091 -0.25509 D46 -1.44084 -0.00005 -0.00276 0.00001 -0.00278 -1.44362 D47 0.63400 0.00008 -0.00244 0.00148 -0.00098 0.63301 D48 -0.55084 -0.00003 -0.00450 -0.00015 -0.00467 -0.55551 D49 0.58392 -0.00002 -0.00365 0.00096 -0.00271 0.58122 D50 -0.62062 0.00004 -0.00180 0.00079 -0.00102 -0.62164 D51 -0.26392 0.00003 -0.00037 0.00162 0.00123 -0.26269 D52 -1.46846 0.00010 0.00147 0.00144 0.00291 -1.46555 D53 -1.23553 0.00005 0.01494 0.00575 0.02084 -1.21469 D54 0.11053 -0.00004 0.00453 0.00093 0.00542 0.11595 D55 -0.52215 0.00016 0.01339 0.00716 0.02066 -0.50149 D56 0.82391 0.00007 0.00298 0.00233 0.00525 0.82915 D57 1.97096 0.00003 0.00572 0.00097 0.00670 1.97766 D58 1.24533 0.00007 0.00793 0.00293 0.01086 1.25619 D59 0.73468 -0.00004 0.00170 -0.00203 -0.00029 0.73439 D60 0.00905 0.00000 0.00392 -0.00008 0.00387 0.01292 D61 0.25809 -0.00005 0.00106 -0.00162 -0.00054 0.25755 D62 1.29289 -0.00002 0.00245 -0.00115 0.00132 1.29420 D63 -0.84073 -0.00006 -0.00286 -0.00182 -0.00464 -0.84537 D64 0.19406 -0.00003 -0.00148 -0.00135 -0.00278 0.19128 D65 -0.96777 -0.00003 -0.00210 0.00099 -0.00111 -0.96889 D66 -0.15544 0.00000 0.00000 0.00066 0.00068 -0.15476 D67 0.07461 -0.00007 -0.00435 -0.00083 -0.00523 0.06938 D68 0.88694 -0.00004 -0.00225 -0.00116 -0.00343 0.88351 D69 2.35994 0.00002 0.00588 0.00201 0.00790 2.36783 D70 0.60847 0.00001 0.00034 -0.00011 0.00021 0.60867 D71 0.57087 -0.00005 0.00544 0.00215 0.00757 0.57844 D72 -1.18060 -0.00006 -0.00010 0.00003 -0.00012 -1.18072 D73 -0.55233 -0.00002 -0.00610 -0.00133 -0.00740 -0.55974 D74 0.68856 -0.00006 -0.00875 -0.00144 -0.01017 0.67839 D75 -1.41942 -0.00006 -0.00509 -0.00175 -0.00681 -1.42623 D76 -0.17853 -0.00009 -0.00774 -0.00187 -0.00958 -0.18811 D77 -0.91366 0.00012 0.00579 0.00222 0.00803 -0.90562 D78 0.16750 -0.00002 0.00194 -0.00003 0.00191 0.16941 D79 0.17944 0.00010 0.00787 0.00177 0.00961 0.18906 D80 1.26060 -0.00004 0.00403 -0.00048 0.00349 1.26409 D81 1.26921 0.00010 0.00149 0.00151 0.00304 1.27225 D82 0.19077 0.00003 0.00151 0.00071 0.00225 0.19302 D83 0.17833 0.00010 0.00769 0.00187 0.00953 0.18786 D84 -0.90011 0.00003 0.00772 0.00107 0.00874 -0.89137 D85 -0.59420 0.00005 -0.00426 -0.00029 -0.00455 -0.59875 D86 0.66098 -0.00010 -0.00852 -0.00184 -0.01036 0.65062 D87 -1.43237 0.00007 -0.00361 -0.00014 -0.00372 -1.43609 D88 -0.17718 -0.00008 -0.00787 -0.00169 -0.00954 -0.18672 D89 -2.10638 0.00007 -0.00115 0.00017 -0.00095 -2.10734 D90 0.10956 0.00001 0.00391 -0.00035 0.00357 0.11313 D91 -1.38069 0.00003 -0.00437 -0.00051 -0.00488 -1.38557 D92 0.83525 -0.00003 0.00068 -0.00103 -0.00035 0.83490 D93 0.47284 -0.00002 -0.01395 -0.00277 -0.01669 0.45614 D94 -0.23067 -0.00001 -0.00747 -0.00137 -0.00879 -0.23946 D95 -0.44445 0.00008 -0.00809 -0.00001 -0.00815 -0.45261 D96 -1.14796 0.00009 -0.00161 0.00139 -0.00025 -1.14821 D97 -3.13727 0.00001 0.00190 0.00021 0.00213 -3.13515 D98 0.00345 0.00001 0.00193 0.00017 0.00211 0.00556 D99 0.00013 0.00000 -0.00007 0.00002 -0.00005 0.00009 D100 3.14085 0.00000 -0.00004 -0.00002 -0.00006 3.14080 D101 3.13749 -0.00001 -0.00199 -0.00024 -0.00221 3.13528 D102 -0.00356 -0.00002 -0.00197 -0.00028 -0.00224 -0.00580 D103 0.00007 0.00000 -0.00004 -0.00005 -0.00009 -0.00002 D104 -3.14099 0.00000 -0.00002 -0.00009 -0.00012 -3.14111 D105 -0.00030 0.00000 0.00012 0.00002 0.00015 -0.00015 D106 3.14126 0.00000 0.00004 0.00005 0.00009 3.14135 D107 -3.14098 0.00000 0.00009 0.00006 0.00016 -3.14082 D108 0.00058 0.00000 0.00000 0.00009 0.00010 0.00068 D109 -0.00009 0.00000 0.00008 0.00003 0.00011 0.00002 D110 3.14143 0.00000 0.00011 0.00004 0.00015 3.14158 D111 3.14093 0.00000 0.00007 0.00007 0.00015 3.14108 D112 -0.00073 0.00000 0.00009 0.00008 0.00018 -0.00055 D113 0.00026 0.00000 -0.00007 -0.00004 -0.00012 0.00015 D114 -3.14134 -0.00001 -0.00005 -0.00008 -0.00013 -3.14147 D115 -3.14130 0.00000 0.00002 -0.00007 -0.00005 -3.14135 D116 0.00028 -0.00001 0.00004 -0.00011 -0.00007 0.00021 D117 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00008 D118 3.14153 0.00000 -0.00005 0.00006 0.00001 3.14154 D119 3.14159 0.00000 -0.00005 0.00001 -0.00004 3.14155 D120 0.00000 0.00000 -0.00008 0.00005 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.028160 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-1.996391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 06:23:25 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.707425 -0.219584 -0.062459 2 29 0 -0.950692 0.043094 6.410282 3 29 0 2.282882 0.131873 4.034596 4 29 0 -1.942909 -0.198954 4.172785 5 29 0 0.265348 -1.304868 4.283209 6 29 0 1.509760 -1.321374 2.030629 7 29 0 -0.850518 -0.728352 2.017669 8 29 0 -1.398873 1.655382 2.496054 9 29 0 0.975258 1.066493 2.091827 10 29 0 0.104322 1.244892 4.506432 11 7 0 0.349444 -0.120113 -2.076903 12 6 0 1.372755 -0.114915 -2.972476 13 6 0 -0.928096 -0.050199 -2.540314 14 6 0 1.156941 -0.039847 -4.357926 15 1 0 2.376278 -0.171362 -2.560777 16 6 0 -1.225100 0.027069 -3.910444 17 1 0 -1.715188 -0.056589 -1.792181 18 6 0 -0.164895 0.032371 -4.836528 19 1 0 2.004153 -0.038352 -5.036579 20 1 0 -2.259221 0.081254 -4.236065 21 1 0 -0.363762 0.091279 -5.903425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.686907 0.000000 3 Cu 4.403571 4.013448 0.000000 4 Cu 4.996197 2.459568 4.240973 0.000000 5 Cu 4.500900 2.796462 2.489272 2.472173 0.000000 6 Cu 2.497738 5.205474 2.593362 4.215399 2.573509 7 Cu 2.648200 4.460965 3.824417 2.473481 2.590404 8 Cu 3.807620 4.256937 4.271242 2.558508 3.837530 9 Cu 2.523227 4.837941 2.521456 3.800979 3.305976 10 Cu 4.835616 2.486366 2.491498 2.527285 2.564573 11 N 2.048422 8.587741 6.414990 6.657305 6.470065 12 C 2.986942 9.667446 7.070239 7.877528 7.435543 13 C 2.973784 8.951111 7.319356 6.791000 7.039813 14 C 4.322663 10.972844 8.469454 9.077854 8.778635 15 H 3.004828 9.570508 6.603000 7.999813 7.251276 16 C 4.313060 10.324386 8.685653 8.118185 8.433945 17 H 2.981201 8.238616 7.069045 5.971009 6.510843 18 C 4.859646 11.274233 9.203170 9.185999 9.227292 19 H 5.143561 11.822367 9.077052 10.020853 9.564829 20 H 5.129375 10.726528 9.435947 8.419462 8.992931 21 H 5.946509 12.327781 10.284485 10.203331 10.301093 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.433670 0.000000 8 Cu 4.187820 2.492335 0.000000 9 Cu 2.447723 2.561332 2.479251 0.000000 10 Cu 3.832829 3.316527 2.543564 2.573067 0.000000 11 N 4.434093 4.309917 5.207776 4.379268 6.727825 12 C 5.148337 5.497344 6.381277 5.215448 7.706624 13 C 5.334093 4.608810 5.338131 5.130935 7.238769 14 C 6.525368 6.719535 7.508863 6.546473 9.018614 15 H 4.811901 5.628909 6.569650 5.014167 7.557315 16 C 6.677882 5.987779 6.612474 6.476823 8.607802 17 H 5.158861 3.964074 4.628159 4.856473 6.684085 18 C 7.196870 6.930281 7.610757 7.097286 9.425157 19 H 7.199722 7.641182 8.437410 7.286527 9.814537 20 H 7.446075 6.461354 6.967030 7.174592 9.130808 21 H 8.273747 7.978249 8.606342 8.165052 10.484038 11 12 13 14 15 11 N 0.000000 12 C 1.359869 0.000000 13 C 1.360789 2.341980 0.000000 14 C 2.421066 1.404166 2.766080 0.000000 15 H 2.084423 1.086159 3.306659 2.175735 0.000000 16 C 2.421306 2.765646 1.404079 2.424631 3.851091 17 H 2.085140 3.306341 1.085936 3.851292 4.164614 18 C 2.811286 2.420899 2.421134 1.407667 3.417325 19 H 3.391818 2.159872 3.850917 1.085514 2.507143 20 H 3.392295 3.850505 2.159802 3.420479 4.935409 21 H 3.898156 3.412986 3.413064 2.172164 4.330138 16 17 18 19 20 16 C 0.000000 17 H 2.175827 0.000000 18 C 1.407727 3.417510 0.000000 19 H 3.420605 4.935580 2.179402 0.000000 20 H 1.085528 2.507497 2.179254 4.339526 0.000000 21 H 2.172096 4.330190 1.086871 2.524926 2.524471 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3017522 0.0892228 0.0811552 Leave Link 202 at Wed Jul 30 06:23:36 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.0664636783 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 06:23:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26048. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 06:24:04 2008, MaxMem= 1009254400 cpu: 22.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 06:24:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.66497745778 Leave Link 401 at Wed Jul 30 06:24:41 2008, MaxMem= 1009254400 cpu: 57.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08207366292 DIIS: error= 4.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08207366292 IErMin= 1 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=3.99D-03 OVMax= 2.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -2210.08215478236 Delta-E= -0.000081119437 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08215478236 IErMin= 2 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 4.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.100D+01 Coeff: -0.293D-02 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=5.59D-04 DE=-8.11D-05 OVMax= 9.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 1.05D+00 E= -2210.08214859570 Delta-E= 0.000006186655 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08215478236 IErMin= 2 ErrMin= 5.83D-05 ErrMax= 9.00D-05 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.753D+00 0.278D+00 Coeff: -0.313D-01 0.753D+00 0.278D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.69D-04 DE= 6.19D-06 OVMax= 7.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.46D-06 CP: 1.00D+00 1.06D+00 3.47D-01 E= -2210.08215671053 Delta-E= -0.000008114827 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08215671053 IErMin= 4 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.387D+00 0.172D+00 0.460D+00 Coeff: -0.183D-01 0.387D+00 0.172D+00 0.460D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=6.62D-05 DE=-8.11D-06 OVMax= 2.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.06D+00 3.85D-01 7.83D-01 E= -2210.08215686262 Delta-E= -0.000000152093 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08215686262 IErMin= 5 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.807D-01 0.561D-01 0.362D+00 0.506D+00 Coeff: -0.500D-02 0.807D-01 0.561D-01 0.362D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=4.37D-05 DE=-1.52D-07 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.06D+00 3.86D-01 8.20D-01 6.77D-01 E= -2210.08215690241 Delta-E= -0.000000039789 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08215690241 IErMin= 6 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04-0.166D-01 0.757D-02 0.184D+00 0.387D+00 0.439D+00 Coeff: -0.541D-04-0.166D-01 0.757D-02 0.184D+00 0.387D+00 0.439D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=2.02D-05 DE=-3.98D-08 OVMax= 6.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.06D+00 3.92D-01 8.43D-01 7.87D-01 CP: 7.21D-01 E= -2210.08215691632 Delta-E= -0.000000013913 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08215691632 IErMin= 7 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-03-0.225D-01-0.359D-02 0.734D-01 0.179D+00 0.272D+00 Coeff-Com: 0.502D+00 Coeff: 0.645D-03-0.225D-01-0.359D-02 0.734D-01 0.179D+00 0.272D+00 Coeff: 0.502D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=8.55D-06 DE=-1.39D-08 OVMax= 3.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 1.06D+00 3.94D-01 8.67D-01 7.79D-01 CP: 7.60D-01 7.94D-01 E= -2210.08215691787 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08215691787 IErMin= 8 ErrMin= 8.86D-07 ErrMax= 8.86D-07 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.130D-01-0.431D-02 0.156D-01 0.518D-01 0.102D+00 Coeff-Com: 0.329D+00 0.518D+00 Coeff: 0.490D-03-0.130D-01-0.431D-02 0.156D-01 0.518D-01 0.102D+00 Coeff: 0.329D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=4.20D-06 DE=-1.55D-09 OVMax= 1.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.06D+00 3.94D-01 8.75D-01 7.87D-01 CP: 7.64D-01 8.66D-01 9.85D-01 E= -2210.08215691813 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08215691813 IErMin= 9 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.369D-02-0.217D-02-0.661D-02-0.666D-02 0.300D-02 Coeff-Com: 0.111D+00 0.398D+00 0.507D+00 Coeff: 0.195D-03-0.369D-02-0.217D-02-0.661D-02-0.666D-02 0.300D-02 Coeff: 0.111D+00 0.398D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.91D-06 DE=-2.58D-10 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 1.00D+00 1.06D+00 3.94D-01 8.77D-01 7.95D-01 CP: 7.80D-01 8.80D-01 1.12D+00 7.40D-01 E= -2210.08215691820 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08215691820 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04 0.497D-03-0.575D-03-0.937D-02-0.188D-01-0.243D-01 Coeff-Com: -0.998D-03 0.178D+00 0.410D+00 0.465D+00 Coeff: 0.250D-04 0.497D-03-0.575D-03-0.937D-02-0.188D-01-0.243D-01 Coeff: -0.998D-03 0.178D+00 0.410D+00 0.465D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=8.73D-07 DE=-6.91D-11 OVMax= 5.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.06D+00 3.95D-01 8.77D-01 7.96D-01 CP: 7.90D-01 9.09D-01 1.15D+00 8.93D-01 7.81D-01 E= -2210.08215691815 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08215691820 IErMin=11 ErrMin= 7.24D-08 ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.847D-03-0.311D-04-0.473D-02-0.105D-01-0.152D-01 Coeff-Com: -0.176D-01 0.513D-01 0.183D+00 0.300D+00 0.512D+00 Coeff: -0.119D-04 0.847D-03-0.311D-04-0.473D-02-0.105D-01-0.152D-01 Coeff: -0.176D-01 0.513D-01 0.183D+00 0.300D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=4.76D-07 DE= 4.46D-11 OVMax= 2.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.06D+00 3.95D-01 8.77D-01 7.96D-01 CP: 7.92D-01 9.19D-01 1.18D+00 8.86D-01 7.92D-01 CP: 7.87D-01 E= -2210.08215691822 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08215691822 IErMin=12 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.537D-03 0.818D-04-0.160D-02-0.414D-02-0.638D-02 Coeff-Com: -0.120D-01 0.903D-03 0.437D-01 0.111D+00 0.372D+00 0.496D+00 Coeff: -0.145D-04 0.537D-03 0.818D-04-0.160D-02-0.414D-02-0.638D-02 Coeff: -0.120D-01 0.903D-03 0.437D-01 0.111D+00 0.372D+00 0.496D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.06D-09 MaxDP=1.68D-07 DE=-6.73D-11 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -2210.08215692 A.U. after 12 cycles Convg = 0.9061D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521072454242D+03 PE=-1.266788463515D+04 EE= 5.294663560308D+03 Leave Link 502 at Wed Jul 30 06:32:39 2008, MaxMem= 1009254400 cpu: 1820.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26048. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 06:33:04 2008, MaxMem= 1009254400 cpu: 39.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 06:33:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 06:35:49 2008, MaxMem= 1009254400 cpu: 569.5 (Enter /share/apps//g03/l716.exe) Dipole = 5.72740522D-02 5.79026218D-03-3.93841142D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000474853 -0.000207814 0.000162824 2 29 0.000017319 -0.000098865 -0.000329509 3 29 0.000253191 -0.000356638 -0.000337867 4 29 0.000486501 -0.000160146 0.000643472 5 29 -0.000451726 0.000110907 -0.000085772 6 29 -0.000566954 0.000528274 0.000384889 7 29 0.000480098 -0.000055223 -0.000326369 8 29 0.000250647 0.000050212 0.000297771 9 29 -0.000004489 0.000178721 -0.000467048 10 29 -0.000694913 0.000038763 -0.000220597 11 7 -0.000268685 -0.000078355 0.001386949 12 6 0.001486824 0.000025564 -0.001119544 13 6 -0.001571993 0.000092393 -0.000818903 14 6 0.000024314 -0.000018007 0.000534742 15 1 -0.000323952 0.000006923 0.000129261 16 6 0.000114101 -0.000027837 0.000511556 17 1 0.000333188 -0.000021283 -0.000028300 18 6 -0.000108357 0.000021369 -0.000695845 19 1 -0.000065550 -0.000008606 0.000076723 20 1 0.000088033 -0.000013415 0.000052718 21 1 0.000047548 -0.000006938 0.000248848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571993 RMS 0.000465306 Leave Link 716 at Wed Jul 30 06:36:00 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001047082 RMS 0.000146033 Search for a local minimum. Step number 59 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 Trust test= 1.43D+00 RLast= 8.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00246 0.00510 0.00806 0.01125 Eigenvalues --- 0.01216 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02209 0.02238 0.02380 Eigenvalues --- 0.02779 0.03092 0.03846 0.04075 0.05031 Eigenvalues --- 0.05783 0.06215 0.06934 0.07332 0.07666 Eigenvalues --- 0.07893 0.08055 0.08779 0.09179 0.09455 Eigenvalues --- 0.09562 0.10006 0.10485 0.11212 0.11679 Eigenvalues --- 0.11803 0.12709 0.15930 0.16001 0.16006 Eigenvalues --- 0.16129 0.16272 0.19457 0.22024 0.23257 Eigenvalues --- 0.24591 0.33178 0.33637 0.33968 0.34030 Eigenvalues --- 0.36502 0.41031 0.44446 0.45662 0.46015 Eigenvalues --- 0.54664 0.904081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68278850D-05. Quartic linear search produced a step of 0.76408. Iteration 1 RMS(Cart)= 0.00344803 RMS(Int)= 0.00003468 Iteration 2 RMS(Cart)= 0.00001940 RMS(Int)= 0.00002823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72004 -0.00022 -0.00013 -0.00419 -0.00424 4.71580 R2 5.00437 -0.00013 -0.00308 0.00201 -0.00106 5.00331 R3 7.19536 0.00003 0.02102 0.00313 0.02410 7.21946 R4 4.76821 -0.00015 0.00125 -0.00263 -0.00134 4.76687 R5 3.87096 -0.00023 0.00004 -0.00138 -0.00134 3.86962 R6 7.58432 0.00006 0.01223 -0.00142 0.01081 7.59513 R7 4.64791 -0.00029 -0.00796 -0.00387 -0.01179 4.63612 R8 5.28455 -0.00017 0.00716 -0.00037 0.00675 5.29130 R9 4.69855 -0.00001 0.01043 0.00085 0.01129 4.70984 R10 4.70404 0.00002 0.00253 -0.00118 0.00132 4.70536 R11 4.90074 -0.00029 -0.00839 -0.00183 -0.01021 4.89053 R12 4.76486 0.00005 0.00285 -0.00024 0.00264 4.76750 R13 4.70825 0.00020 -0.00314 0.00060 -0.00254 4.70571 R14 4.67173 -0.00021 -0.00523 -0.00252 -0.00767 4.66406 R15 4.67420 0.00014 0.00084 0.00173 0.00260 4.67680 R16 4.83488 0.00011 0.00176 0.00109 0.00282 4.83770 R17 4.77588 -0.00018 -0.00351 -0.00275 -0.00626 4.76961 R18 4.86323 -0.00011 -0.00917 -0.00116 -0.01032 4.85290 R19 4.89516 -0.00014 0.00776 -0.00262 0.00503 4.90019 R20 4.59897 -0.00034 0.00461 -0.00293 0.00159 4.60056 R21 4.62553 -0.00007 0.00371 -0.00022 0.00351 4.62904 R22 4.70983 0.00007 0.00394 0.00026 0.00422 4.71405 R23 4.68511 -0.00009 0.00445 0.00031 0.00477 4.68988 R24 4.80664 -0.00029 -0.00692 -0.00373 -0.01066 4.79598 R25 4.86239 0.00009 0.00136 0.00166 0.00303 4.86542 R26 2.56978 0.00105 -0.00048 0.00095 0.00048 2.57026 R27 2.57152 0.00100 -0.00055 0.00069 0.00014 2.57166 R28 2.65349 -0.00038 0.00014 -0.00041 -0.00026 2.65323 R29 2.05254 -0.00025 0.00004 -0.00023 -0.00019 2.05235 R30 2.65332 -0.00037 0.00029 -0.00031 -0.00001 2.65331 R31 2.05212 -0.00026 0.00006 -0.00024 -0.00018 2.05194 R32 2.66010 0.00027 0.00004 0.00016 0.00021 2.66031 R33 2.05132 -0.00010 0.00001 -0.00006 -0.00005 2.05128 R34 2.66022 0.00030 -0.00016 0.00012 -0.00004 2.66018 R35 2.05135 -0.00010 0.00002 -0.00007 -0.00005 2.05130 R36 2.05389 -0.00025 0.00008 -0.00024 -0.00016 2.05373 A1 1.40182 -0.00004 -0.00218 -0.00058 -0.00277 1.39905 A2 2.69437 0.00004 0.00147 0.00023 0.00171 2.69607 A3 1.03530 0.00002 -0.00010 0.00005 -0.00011 1.03520 A4 2.31716 0.00001 -0.00375 -0.00114 -0.00484 2.31233 A5 2.14149 0.00000 -0.00029 -0.00045 -0.00076 2.14073 A6 2.55606 -0.00006 -0.00125 -0.00045 -0.00176 2.55430 A7 1.35790 0.00000 -0.00302 -0.00027 -0.00330 1.35460 A8 1.00753 0.00002 -0.00152 0.00033 -0.00119 1.00634 A9 1.77708 -0.00004 -0.00182 0.00024 -0.00159 1.77548 A10 1.61727 0.00000 0.00013 0.00087 0.00099 1.61825 A11 1.44100 0.00003 0.00117 0.00080 0.00195 1.44295 A12 1.08177 -0.00003 0.00047 0.00046 0.00092 1.08269 A13 1.70722 -0.00004 -0.00011 0.00023 0.00011 1.70733 A14 2.25948 0.00000 0.00599 0.00026 0.00621 2.26569 A15 2.02537 0.00000 0.00043 0.00046 0.00088 2.02624 A16 1.73509 -0.00002 0.00241 -0.00016 0.00225 1.73734 A17 1.07708 0.00005 0.00149 0.00105 0.00252 1.07960 A18 1.45005 -0.00003 -0.00007 -0.00031 -0.00043 1.44962 A19 2.64485 -0.00002 0.00027 -0.00005 0.00022 2.64507 A20 1.95049 0.00004 -0.00239 0.00036 -0.00202 1.94848 A21 2.05027 0.00003 -0.00151 -0.00026 -0.00177 2.04850 A22 1.70453 -0.00005 -0.00186 -0.00040 -0.00229 1.70224 A23 1.97762 0.00002 0.00110 0.00069 0.00177 1.97939 A24 2.08991 0.00005 0.00088 -0.00004 0.00083 2.09074 A25 2.18381 0.00007 0.00233 0.00131 0.00361 2.18742 A26 1.72814 0.00007 0.00164 -0.00018 0.00142 1.72955 A27 1.43666 0.00008 0.00324 0.00079 0.00402 1.44068 A28 1.10474 0.00004 -0.00149 0.00044 -0.00110 1.10365 A29 2.69770 0.00002 0.00378 -0.00009 0.00360 2.70130 A30 2.06725 0.00004 -0.00281 -0.00053 -0.00331 2.06395 A31 2.06671 -0.00002 -0.00586 -0.00010 -0.00589 2.06082 A32 1.71102 -0.00002 -0.00128 0.00008 -0.00117 1.70985 A33 2.03243 -0.00001 0.00020 0.00019 0.00040 2.03284 A34 1.77327 -0.00002 -0.00486 0.00003 -0.00481 1.76846 A35 1.69583 0.00000 -0.00358 -0.00034 -0.00393 1.69190 A36 1.70956 0.00004 -0.00111 0.00041 -0.00069 1.70887 A37 1.08246 -0.00001 -0.00144 -0.00005 -0.00155 1.08091 A38 1.43773 0.00000 0.00000 0.00014 0.00009 1.43782 A39 2.12228 -0.00010 -0.00382 -0.00120 -0.00501 2.11728 A40 2.49911 -0.00006 -0.00153 -0.00002 -0.00160 2.49751 A41 2.04770 -0.00004 -0.00308 -0.00130 -0.00438 2.04332 A42 2.03186 -0.00005 0.00033 -0.00076 -0.00046 2.03141 A43 1.73657 -0.00007 -0.00423 -0.00044 -0.00467 1.73190 A44 2.01800 0.00004 -0.00277 0.00051 -0.00228 2.01572 A45 2.54753 0.00000 0.00092 -0.00022 0.00066 2.54819 A46 2.01317 -0.00004 -0.00014 -0.00078 -0.00090 2.01227 A47 2.02547 -0.00002 0.00286 -0.00018 0.00269 2.02815 A48 1.68171 0.00006 0.00087 0.00098 0.00184 1.68355 A49 2.11335 -0.00046 0.00341 -0.00252 0.00089 2.11424 A50 2.09608 0.00053 -0.00376 0.00268 -0.00108 2.09500 A51 2.07373 -0.00007 0.00034 -0.00016 0.00019 2.07392 A52 2.13453 -0.00019 -0.00008 -0.00016 -0.00024 2.13428 A53 2.03245 -0.00016 0.00030 -0.00068 -0.00038 2.03207 A54 2.11621 0.00034 -0.00022 0.00084 0.00062 2.11683 A55 2.13380 -0.00017 -0.00008 -0.00012 -0.00020 2.13360 A56 2.03258 -0.00013 0.00052 -0.00064 -0.00011 2.03247 A57 2.11680 0.00030 -0.00044 0.00075 0.00031 2.11711 A58 2.07434 0.00021 -0.00014 0.00030 0.00016 2.07450 A59 2.09091 -0.00013 0.00016 -0.00012 0.00004 2.09094 A60 2.11794 -0.00008 -0.00001 -0.00018 -0.00019 2.11775 A61 2.07470 0.00019 -0.00015 0.00028 0.00014 2.07484 A62 2.09090 -0.00012 0.00006 -0.00016 -0.00010 2.09081 A63 2.11758 -0.00007 0.00008 -0.00012 -0.00004 2.11754 A64 2.07527 0.00002 0.00011 -0.00015 -0.00004 2.07523 A65 2.10406 -0.00001 -0.00016 0.00006 -0.00010 2.10396 A66 2.10386 -0.00001 0.00005 0.00009 0.00014 2.10399 D1 -0.87773 -0.00008 -0.00102 -0.00099 -0.00200 -0.87973 D2 0.33276 0.00004 0.00350 -0.00048 0.00305 0.33581 D3 2.68773 -0.00005 0.00442 0.00292 0.00737 2.69510 D4 -2.38496 0.00007 0.00894 0.00343 0.01241 -2.37255 D5 0.36290 -0.00010 -0.01664 -0.00336 -0.02011 0.34279 D6 -0.95635 -0.00006 -0.00574 -0.00120 -0.00693 -0.96328 D7 -2.08870 -0.00003 -0.01410 -0.00256 -0.01674 -2.10544 D8 2.87523 0.00001 -0.00320 -0.00040 -0.00357 2.87167 D9 -0.65332 0.00001 -0.00063 0.00135 0.00070 -0.65263 D10 0.39596 -0.00001 -0.00160 0.00094 -0.00067 0.39530 D11 2.27530 0.00002 -0.00254 -0.00035 -0.00289 2.27241 D12 -2.95860 0.00000 -0.00352 -0.00077 -0.00425 -2.96285 D13 1.42837 -0.00005 0.00222 -0.00039 0.00181 1.43018 D14 0.05944 0.00004 0.00963 0.00115 0.01070 0.07014 D15 -2.72092 -0.00002 -0.00510 -0.00252 -0.00758 -2.72850 D16 2.19334 0.00008 0.00231 -0.00098 0.00131 2.19464 D17 -1.14284 -0.00004 -0.00710 -0.00400 -0.01109 -1.15393 D18 2.00519 -0.00003 -0.00543 -0.00402 -0.00945 1.99574 D19 -2.89798 0.00000 -0.00439 -0.00032 -0.00471 -2.90268 D20 0.25005 0.00000 -0.00272 -0.00035 -0.00306 0.24699 D21 2.50144 -0.00001 -0.00078 0.00056 -0.00021 2.50123 D22 -0.63372 -0.00001 0.00089 0.00053 0.00143 -0.63229 D23 1.67693 0.00001 0.00349 0.00197 0.00545 1.68238 D24 -1.45823 0.00001 0.00516 0.00194 0.00709 -1.45114 D25 -0.50970 0.00002 -0.00136 -0.00009 -0.00147 -0.51117 D26 0.48484 0.00004 0.00042 0.00028 0.00067 0.48550 D27 0.24260 -0.00002 -0.00160 0.00003 -0.00157 0.24103 D28 -0.98909 0.00000 -0.00410 0.00001 -0.00409 -0.99318 D29 -0.01691 0.00003 -0.00249 0.00088 -0.00163 -0.01854 D30 -1.04141 0.00005 -0.00041 0.00073 0.00035 -1.04106 D31 1.52421 0.00000 0.00464 -0.00041 0.00424 1.52845 D32 0.30144 -0.00007 0.00555 -0.00166 0.00393 0.30537 D33 -0.81445 0.00001 -0.00067 -0.00110 -0.00177 -0.81622 D34 0.20328 0.00006 -0.00164 -0.00012 -0.00175 0.20153 D35 0.26587 -0.00002 -0.00082 -0.00105 -0.00186 0.26402 D36 1.28361 0.00003 -0.00179 -0.00006 -0.00184 1.28177 D37 1.74270 0.00008 0.00351 0.00171 0.00519 1.74789 D38 0.58690 0.00000 0.00426 0.00008 0.00434 0.59124 D39 1.10452 0.00009 0.00351 0.00118 0.00468 1.10920 D40 -0.05127 0.00000 0.00426 -0.00044 0.00383 -0.04745 D41 -2.03937 0.00002 0.00147 -0.00019 0.00128 -2.03809 D42 0.08703 -0.00002 0.00281 -0.00027 0.00255 0.08959 D43 -1.29852 -0.00002 0.00121 -0.00011 0.00110 -1.29743 D44 0.82788 -0.00006 0.00256 -0.00019 0.00237 0.83026 D45 -0.25509 0.00003 0.00070 0.00106 0.00174 -0.25335 D46 -1.44362 -0.00005 -0.00212 0.00015 -0.00199 -1.44561 D47 0.63301 0.00005 -0.00075 0.00127 0.00050 0.63351 D48 -0.55551 -0.00002 -0.00357 0.00037 -0.00323 -0.55874 D49 0.58122 -0.00002 -0.00207 0.00087 -0.00122 0.58000 D50 -0.62164 0.00003 -0.00078 0.00084 0.00006 -0.62157 D51 -0.26269 0.00001 0.00094 0.00093 0.00186 -0.26084 D52 -1.46555 0.00006 0.00223 0.00091 0.00314 -1.46241 D53 -1.21469 0.00004 0.01592 0.00245 0.01848 -1.19621 D54 0.11595 0.00000 0.00414 -0.00003 0.00409 0.12004 D55 -0.50149 0.00009 0.01579 0.00346 0.01934 -0.48215 D56 0.82915 0.00005 0.00401 0.00098 0.00495 0.83410 D57 1.97766 0.00000 0.00512 -0.00069 0.00447 1.98213 D58 1.25619 0.00003 0.00830 0.00035 0.00867 1.26487 D59 0.73439 -0.00003 -0.00022 -0.00156 -0.00175 0.73264 D60 0.01292 0.00001 0.00296 -0.00052 0.00246 0.01539 D61 0.25755 -0.00003 -0.00041 -0.00107 -0.00148 0.25608 D62 1.29420 -0.00002 0.00101 -0.00086 0.00015 1.29435 D63 -0.84537 -0.00002 -0.00354 -0.00075 -0.00425 -0.84962 D64 0.19128 -0.00001 -0.00213 -0.00053 -0.00262 0.18865 D65 -0.96889 -0.00003 -0.00085 0.00004 -0.00082 -0.96970 D66 -0.15476 0.00000 0.00052 -0.00032 0.00021 -0.15456 D67 0.06938 -0.00004 -0.00399 -0.00001 -0.00405 0.06534 D68 0.88351 -0.00002 -0.00262 -0.00037 -0.00302 0.88049 D69 2.36783 0.00000 0.00604 0.00009 0.00613 2.37396 D70 0.60867 -0.00002 0.00016 -0.00033 -0.00019 0.60848 D71 0.57844 -0.00005 0.00579 0.00028 0.00605 0.58449 D72 -1.18072 -0.00007 -0.00009 -0.00015 -0.00027 -1.18099 D73 -0.55974 -0.00001 -0.00566 0.00002 -0.00562 -0.56536 D74 0.67839 -0.00002 -0.00777 0.00008 -0.00768 0.67071 D75 -1.42623 -0.00006 -0.00520 -0.00067 -0.00585 -1.43208 D76 -0.18811 -0.00007 -0.00732 -0.00061 -0.00791 -0.19601 D77 -0.90562 0.00008 0.00614 0.00102 0.00718 -0.89845 D78 0.16941 -0.00003 0.00146 -0.00042 0.00105 0.17046 D79 0.18906 0.00007 0.00735 0.00052 0.00784 0.19689 D80 1.26409 -0.00004 0.00267 -0.00093 0.00171 1.26581 D81 1.27225 0.00010 0.00232 0.00111 0.00347 1.27572 D82 0.19302 0.00002 0.00172 0.00022 0.00195 0.19497 D83 0.18786 0.00007 0.00728 0.00063 0.00790 0.19576 D84 -0.89137 0.00000 0.00668 -0.00026 0.00638 -0.88499 D85 -0.59875 0.00004 -0.00348 0.00074 -0.00274 -0.60150 D86 0.65062 -0.00008 -0.00792 -0.00048 -0.00839 0.64223 D87 -1.43609 0.00006 -0.00285 0.00079 -0.00204 -1.43813 D88 -0.18672 -0.00006 -0.00729 -0.00042 -0.00768 -0.19440 D89 -2.10734 0.00005 -0.00073 0.00036 -0.00036 -2.10769 D90 0.11313 0.00001 0.00273 -0.00071 0.00203 0.11515 D91 -1.38557 0.00002 -0.00373 0.00045 -0.00328 -1.38885 D92 0.83490 -0.00002 -0.00027 -0.00062 -0.00090 0.83400 D93 0.45614 -0.00001 -0.01275 0.00018 -0.01255 0.44360 D94 -0.23946 -0.00004 -0.00672 -0.00063 -0.00731 -0.24677 D95 -0.45261 0.00010 -0.00623 0.00209 -0.00417 -0.45678 D96 -1.14821 0.00007 -0.00019 0.00129 0.00106 -1.14715 D97 -3.13515 0.00000 0.00162 -0.00002 0.00161 -3.13354 D98 0.00556 0.00000 0.00161 -0.00003 0.00159 0.00715 D99 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D100 3.14080 0.00000 -0.00004 0.00001 -0.00004 3.14076 D101 3.13528 -0.00001 -0.00169 -0.00002 -0.00171 3.13357 D102 -0.00580 -0.00001 -0.00172 -0.00002 -0.00173 -0.00753 D103 -0.00002 0.00000 -0.00007 -0.00004 -0.00011 -0.00013 D104 -3.14111 0.00000 -0.00009 -0.00003 -0.00013 -3.14123 D105 -0.00015 0.00000 0.00011 0.00002 0.00013 -0.00002 D106 3.14135 0.00000 0.00007 0.00004 0.00011 3.14146 D107 -3.14082 0.00000 0.00012 0.00002 0.00015 -3.14067 D108 0.00068 0.00000 0.00008 0.00005 0.00013 0.00081 D109 0.00002 0.00000 0.00009 0.00003 0.00012 0.00014 D110 3.14158 0.00000 0.00011 0.00001 0.00012 -3.14149 D111 3.14108 0.00000 0.00011 0.00003 0.00014 3.14122 D112 -0.00055 0.00000 0.00014 0.00000 0.00014 -0.00041 D113 0.00015 0.00000 -0.00009 -0.00002 -0.00011 0.00003 D114 -3.14147 0.00000 -0.00010 -0.00007 -0.00018 3.14153 D115 -3.14135 0.00000 -0.00004 -0.00005 -0.00009 -3.14144 D116 0.00021 -0.00001 -0.00006 -0.00010 -0.00016 0.00006 D117 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D118 3.14154 0.00000 0.00001 0.00005 0.00006 -3.14159 D119 3.14155 0.00000 -0.00003 0.00002 -0.00001 3.14154 D120 -0.00002 0.00000 -0.00002 0.00007 0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.015663 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-1.495672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 06:36:12 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.714253 -0.219259 -0.063142 2 29 0 -0.958981 0.036408 6.408956 3 29 0 2.280310 0.131135 4.031618 4 29 0 -1.940178 -0.200158 4.172863 5 29 0 0.263043 -1.307561 4.278090 6 29 0 1.507774 -1.318635 2.031897 7 29 0 -0.852033 -0.720511 2.011822 8 29 0 -1.399234 1.663238 2.502913 9 29 0 0.975073 1.071656 2.088280 10 29 0 0.103296 1.243617 4.504759 11 7 0 0.353744 -0.121858 -2.076517 12 6 0 1.375313 -0.116141 -2.974455 13 6 0 -0.924953 -0.051889 -2.536931 14 6 0 1.156193 -0.040502 -4.359215 15 1 0 2.379478 -0.172627 -2.564595 16 6 0 -1.224893 0.026083 -3.906374 17 1 0 -1.710141 -0.058845 -1.786945 18 6 0 -0.166817 0.031913 -4.834855 19 1 0 2.001730 -0.038689 -5.039913 20 1 0 -2.259718 0.080400 -4.229643 21 1 0 -0.367950 0.091421 -5.901207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.689778 0.000000 3 Cu 4.397996 4.019168 0.000000 4 Cu 4.999011 2.453329 4.235826 0.000000 5 Cu 4.498254 2.800033 2.489972 2.468117 0.000000 6 Cu 2.495494 5.203813 2.587958 4.209881 2.568046 7 Cu 2.647638 4.463088 3.823146 2.474858 2.593067 8 Cu 3.820375 4.254123 4.268878 2.559999 3.839280 9 Cu 2.522519 4.845672 2.522853 3.802852 3.311032 10 Cu 4.835183 2.492339 2.490154 2.523971 2.566205 11 N 2.047714 8.587872 6.409756 6.657549 6.464917 12 C 2.987202 9.670605 7.068608 7.879321 7.433441 13 C 2.972313 8.946387 7.311159 6.787783 7.030830 14 C 4.322442 10.974214 8.467536 9.077960 8.775318 15 H 3.005397 9.576722 6.603948 8.003344 7.251876 16 C 4.311718 10.318762 8.678087 8.113993 8.424845 17 H 2.979080 8.230802 7.058007 5.965920 6.499031 18 C 4.858870 11.271682 9.198511 9.183553 9.220886 19 H 5.143778 11.825737 9.077396 10.021974 9.563381 20 H 5.127771 10.717912 9.426710 8.413259 8.981776 21 H 5.945645 12.324466 10.279877 10.200187 10.294338 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.434511 0.000000 8 Cu 4.190957 2.494565 0.000000 9 Cu 2.449580 2.560473 2.481778 0.000000 10 Cu 3.827890 3.314391 2.537925 2.574672 0.000000 11 N 4.432057 4.304277 5.218303 4.376764 6.726102 12 C 5.150446 5.494478 6.392641 5.215586 7.707503 13 C 5.328883 4.598209 5.344776 5.124941 7.233328 14 C 6.527139 6.714574 7.518095 6.545219 9.018181 15 H 4.816735 5.629070 6.582454 5.016955 7.560589 16 C 6.673739 5.976744 6.617374 6.470621 8.601955 17 H 5.150301 3.950289 4.633046 4.848275 6.676114 18 C 7.195868 6.921896 7.617277 7.093290 9.421760 19 H 7.203663 7.637789 8.447328 7.286839 9.815759 20 H 7.440308 6.448172 6.969442 7.166771 9.122866 21 H 8.272892 7.969291 8.611817 8.160666 10.480160 11 12 13 14 15 11 N 0.000000 12 C 1.360121 0.000000 13 C 1.360861 2.342388 0.000000 14 C 2.421002 1.404028 2.766229 0.000000 15 H 2.084321 1.086059 3.306752 2.175901 0.000000 16 C 2.421230 2.765822 1.404072 2.424679 3.851149 17 H 2.085053 3.306583 1.085839 3.851335 4.164453 18 C 2.811237 2.420986 2.421208 1.407776 3.417534 19 H 3.391827 2.159749 3.851048 1.085489 2.507556 20 H 3.392203 3.850659 2.159716 3.420505 4.935438 21 H 3.898023 3.412906 3.413085 2.172132 4.330250 16 17 18 19 20 16 C 0.000000 17 H 2.175927 0.000000 18 C 1.407706 3.417578 0.000000 19 H 3.420556 4.935605 2.179364 0.000000 20 H 1.085503 2.507628 2.179189 4.339430 0.000000 21 H 2.172091 4.330267 1.086786 2.524706 2.524486 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3016584 0.0892393 0.0811941 Leave Link 202 at Wed Jul 30 06:36:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.3909897099 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 06:36:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 06:36:51 2008, MaxMem= 1009254400 cpu: 23.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 06:37:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 06:37:17 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08214033017 DIIS: error= 2.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08214033017 IErMin= 1 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=3.25D-03 OVMax= 2.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2210.08217652340 Delta-E= -0.000036193232 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08217652340 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-01 0.952D+00 Coeff: 0.478D-01 0.952D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=6.31D-04 DE=-3.62D-05 OVMax= 7.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 1.03D+00 E= -2210.08217262151 Delta-E= 0.000003901889 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08217652340 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 1.39D-06 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: -0.221D-01 0.717D+00 0.305D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.105D-01 0.736D+00 0.275D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=4.22D-04 DE= 3.90D-06 OVMax= 4.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.43D-06 CP: 1.00D+00 1.05D+00 4.17D-01 E= -2210.08217798334 Delta-E= -0.000005361823 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08217798334 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.392D+00 0.149D+00 0.474D+00 Coeff: -0.150D-01 0.392D+00 0.149D+00 0.474D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=1.11D-04 DE=-5.36D-06 OVMax= 2.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.05D+00 3.97D-01 8.64D-01 E= -2210.08217806852 Delta-E= -0.000000085183 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08217806852 IErMin= 5 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02 0.787D-01 0.226D-01 0.382D+00 0.521D+00 Coeff: -0.448D-02 0.787D-01 0.226D-01 0.382D+00 0.521D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=4.40D-05 DE=-8.52D-08 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.05D+00 4.02D-01 9.12D-01 7.13D-01 E= -2210.08217809803 Delta-E= -0.000000029511 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08217809803 IErMin= 6 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 8.15D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03-0.209D-01-0.145D-01 0.192D+00 0.393D+00 0.451D+00 Coeff: -0.257D-03-0.209D-01-0.145D-01 0.192D+00 0.393D+00 0.451D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.52D-05 DE=-2.95D-08 OVMax= 6.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 1.05D+00 4.09D-01 9.48D-01 7.80D-01 CP: 7.77D-01 E= -2210.08217810767 Delta-E= -0.000000009641 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08217810767 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 8.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-03-0.315D-01-0.164D-01 0.849D-01 0.206D+00 0.302D+00 Coeff-Com: 0.454D+00 Coeff: 0.624D-03-0.315D-01-0.164D-01 0.849D-01 0.206D+00 0.302D+00 Coeff: 0.454D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.09D-05 DE=-9.64D-09 OVMax= 2.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.05D+00 4.09D-01 9.76D-01 8.12D-01 CP: 8.03D-01 6.85D-01 E= -2210.08217810902 Delta-E= -0.000000001347 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08217810902 IErMin= 8 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.213D-01-0.107D-01 0.259D-01 0.794D-01 0.142D+00 Coeff-Com: 0.339D+00 0.445D+00 Coeff: 0.600D-03-0.213D-01-0.107D-01 0.259D-01 0.794D-01 0.142D+00 Coeff: 0.339D+00 0.445D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=4.52D-06 DE=-1.35D-09 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.05D+00 4.11D-01 9.89D-01 8.12D-01 CP: 8.04D-01 7.82D-01 9.00D-01 E= -2210.08217810932 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08217810932 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.381D-02-0.193D-02-0.420D-02-0.824D-02-0.968D-02 Coeff-Com: 0.669D-01 0.259D+00 0.702D+00 Coeff: 0.174D-03-0.381D-02-0.193D-02-0.420D-02-0.824D-02-0.968D-02 Coeff: 0.669D-01 0.259D+00 0.702D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=1.86D-06 DE=-3.02D-10 OVMax= 1.56D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.05D+00 4.11D-01 9.93D-01 8.20D-01 CP: 8.24D-01 7.95D-01 1.02D+00 1.02D+00 E= -2210.08217810943 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08217810943 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-04 0.821D-03 0.391D-03-0.742D-02-0.178D-01-0.303D-01 Coeff-Com: -0.137D-01 0.106D+00 0.547D+00 0.415D+00 Coeff: 0.265D-04 0.821D-03 0.391D-03-0.742D-02-0.178D-01-0.303D-01 Coeff: -0.137D-01 0.106D+00 0.547D+00 0.415D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=9.87D-07 DE=-1.08D-10 OVMax= 4.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.05D+00 4.11D-01 9.94D-01 8.21D-01 CP: 8.28D-01 8.26D-01 1.04D+00 1.09D+00 6.56D-01 E= -2210.08217810934 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08217810943 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.138D-02 0.688D-03-0.373D-02-0.103D-01-0.198D-01 Coeff-Com: -0.235D-01 0.196D-01 0.200D+00 0.297D+00 0.539D+00 Coeff: -0.193D-04 0.138D-02 0.688D-03-0.373D-02-0.103D-01-0.198D-01 Coeff: -0.235D-01 0.196D-01 0.200D+00 0.297D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.49D-07 DE= 8.37D-11 OVMax= 2.43D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.05D+00 4.11D-01 9.94D-01 8.22D-01 CP: 8.30D-01 8.30D-01 1.07D+00 1.12D+00 7.56D-01 CP: 6.59D-01 E= -2210.08217810935 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2210.08217810943 IErMin=12 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 3.34D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.778D-03 0.365D-03-0.129D-02-0.416D-02-0.799D-02 Coeff-Com: -0.141D-01-0.453D-02 0.462D-01 0.116D+00 0.341D+00 0.528D+00 Coeff: -0.167D-04 0.778D-03 0.365D-03-0.129D-02-0.416D-02-0.799D-02 Coeff: -0.141D-01-0.453D-02 0.462D-01 0.116D+00 0.341D+00 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.66D-07 DE=-9.09D-13 OVMax= 8.12D-07 SCF Done: E(RB+HF-LYP) = -2210.08217811 A.U. after 12 cycles Convg = 0.7795D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521069770651D+03 PE=-1.266852562975D+04 EE= 5.294982691282D+03 Leave Link 502 at Wed Jul 30 06:45:09 2008, MaxMem= 1009254400 cpu: 1820.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 06:45:30 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 06:45:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 06:48:14 2008, MaxMem= 1009254400 cpu: 564.5 (Enter /share/apps//g03/l716.exe) Dipole = 5.68927774D-02 7.81911290D-03-3.93659192D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000434239 -0.000163554 0.000090329 2 29 0.000252411 0.000029282 -0.000261137 3 29 0.000321558 -0.000308609 -0.000241007 4 29 0.000064806 -0.000140362 0.000301926 5 29 -0.000342567 0.000070701 0.000022627 6 29 -0.000567808 0.000551244 0.000277243 7 29 0.000493713 0.000015232 -0.000159207 8 29 0.000260502 -0.000069461 0.000147044 9 29 -0.000041400 0.000106617 -0.000388164 10 29 -0.000624770 -0.000070634 0.000046872 11 7 -0.000208730 -0.000061235 0.001214452 12 6 0.001192221 0.000022422 -0.000920571 13 6 -0.001363461 0.000080923 -0.000875861 14 6 -0.000006247 -0.000014198 0.000418318 15 1 -0.000245254 0.000006023 0.000106010 16 6 0.000081879 -0.000028736 0.000488905 17 1 0.000273901 -0.000015394 0.000004139 18 6 -0.000025706 0.000016800 -0.000573533 19 1 -0.000044878 -0.000005699 0.000065281 20 1 0.000067771 -0.000013760 0.000039770 21 1 0.000027818 -0.000007602 0.000196565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363461 RMS 0.000395485 Leave Link 716 at Wed Jul 30 06:48:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930160 RMS 0.000127111 Search for a local minimum. Step number 60 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 Trust test= 1.42D+00 RLast= 7.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00245 0.00508 0.00782 0.01127 Eigenvalues --- 0.01317 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02142 0.02177 0.02209 0.02305 0.02386 Eigenvalues --- 0.02725 0.03091 0.03841 0.04054 0.04795 Eigenvalues --- 0.05616 0.06201 0.06451 0.07333 0.07674 Eigenvalues --- 0.07896 0.08055 0.08745 0.09196 0.09462 Eigenvalues --- 0.09555 0.09856 0.10361 0.11205 0.11683 Eigenvalues --- 0.11813 0.12710 0.15931 0.16001 0.16006 Eigenvalues --- 0.16133 0.16383 0.19045 0.22024 0.22989 Eigenvalues --- 0.24718 0.33178 0.33634 0.33968 0.34010 Eigenvalues --- 0.36471 0.41034 0.44427 0.45605 0.46057 Eigenvalues --- 0.54707 0.808431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23792413D-05. Quartic linear search produced a step of 0.70151. Iteration 1 RMS(Cart)= 0.00206917 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71580 -0.00018 -0.00297 -0.00248 -0.00541 4.71039 R2 5.00331 -0.00006 -0.00075 0.00100 0.00025 5.00356 R3 7.21946 0.00001 0.01691 0.00048 0.01735 7.23681 R4 4.76687 -0.00010 -0.00094 -0.00156 -0.00247 4.76441 R5 3.86962 -0.00012 -0.00094 -0.00086 -0.00180 3.86782 R6 7.59513 0.00000 0.00758 -0.00439 0.00320 7.59832 R7 4.63612 -0.00009 -0.00827 0.00111 -0.00714 4.62898 R8 5.29130 -0.00015 0.00473 -0.00305 0.00167 5.29296 R9 4.70984 -0.00013 0.00792 -0.00282 0.00510 4.71493 R10 4.70536 0.00003 0.00093 -0.00020 0.00070 4.70607 R11 4.89053 -0.00022 -0.00716 -0.00176 -0.00892 4.88161 R12 4.76750 0.00009 0.00185 0.00061 0.00248 4.76998 R13 4.70571 0.00020 -0.00178 0.00126 -0.00052 4.70519 R14 4.66406 -0.00009 -0.00538 -0.00105 -0.00639 4.65768 R15 4.67680 0.00012 0.00183 0.00111 0.00295 4.67976 R16 4.83770 0.00008 0.00198 0.00057 0.00253 4.84022 R17 4.76961 -0.00010 -0.00439 -0.00065 -0.00504 4.76458 R18 4.85290 -0.00008 -0.00724 -0.00049 -0.00772 4.84518 R19 4.90019 -0.00008 0.00353 -0.00133 0.00214 4.90233 R20 4.60056 -0.00032 0.00111 -0.00343 -0.00236 4.59820 R21 4.62904 -0.00014 0.00246 -0.00098 0.00149 4.63053 R22 4.71405 -0.00002 0.00296 -0.00055 0.00241 4.71646 R23 4.68988 -0.00010 0.00335 -0.00114 0.00222 4.69210 R24 4.79598 -0.00018 -0.00747 -0.00166 -0.00914 4.78684 R25 4.86542 0.00011 0.00213 0.00160 0.00374 4.86916 R26 2.57026 0.00087 0.00033 0.00077 0.00111 2.57136 R27 2.57166 0.00093 0.00010 0.00066 0.00075 2.57241 R28 2.65323 -0.00030 -0.00018 -0.00031 -0.00050 2.65273 R29 2.05235 -0.00019 -0.00013 -0.00017 -0.00030 2.05205 R30 2.65331 -0.00036 -0.00001 -0.00032 -0.00033 2.65298 R31 2.05194 -0.00020 -0.00013 -0.00018 -0.00031 2.05163 R32 2.66031 0.00019 0.00014 0.00009 0.00023 2.66055 R33 2.05128 -0.00008 -0.00003 -0.00004 -0.00008 2.05120 R34 2.66018 0.00027 -0.00003 0.00014 0.00011 2.66029 R35 2.05130 -0.00008 -0.00003 -0.00005 -0.00008 2.05122 R36 2.05373 -0.00020 -0.00011 -0.00019 -0.00030 2.05342 A1 1.39905 -0.00006 -0.00194 -0.00066 -0.00260 1.39645 A2 2.69607 0.00004 0.00120 0.00048 0.00167 2.69775 A3 1.03520 0.00000 -0.00007 -0.00004 -0.00015 1.03505 A4 2.31233 0.00002 -0.00339 0.00014 -0.00322 2.30910 A5 2.14073 0.00002 -0.00053 0.00004 -0.00050 2.14023 A6 2.55430 -0.00004 -0.00124 -0.00060 -0.00188 2.55242 A7 1.35460 0.00002 -0.00231 0.00064 -0.00168 1.35292 A8 1.00634 0.00002 -0.00083 0.00069 -0.00015 1.00619 A9 1.77548 -0.00003 -0.00112 0.00025 -0.00088 1.77461 A10 1.61825 -0.00001 0.00069 0.00061 0.00130 1.61955 A11 1.44295 0.00001 0.00137 0.00037 0.00173 1.44468 A12 1.08269 -0.00005 0.00065 -0.00010 0.00055 1.08324 A13 1.70733 -0.00006 0.00008 -0.00020 -0.00013 1.70721 A14 2.26569 -0.00005 0.00436 -0.00136 0.00297 2.26866 A15 2.02624 -0.00003 0.00061 -0.00064 -0.00003 2.02622 A16 1.73734 -0.00004 0.00158 -0.00040 0.00117 1.73851 A17 1.07960 0.00001 0.00177 0.00025 0.00202 1.08162 A18 1.44962 -0.00004 -0.00030 -0.00031 -0.00064 1.44898 A19 2.64507 -0.00003 0.00016 -0.00051 -0.00035 2.64472 A20 1.94848 0.00004 -0.00142 0.00104 -0.00037 1.94810 A21 2.04850 0.00005 -0.00124 0.00025 -0.00099 2.04750 A22 1.70224 -0.00004 -0.00160 -0.00041 -0.00202 1.70022 A23 1.97939 -0.00001 0.00124 -0.00006 0.00117 1.98057 A24 2.09074 0.00007 0.00058 0.00035 0.00093 2.09167 A25 2.18742 0.00009 0.00253 0.00117 0.00369 2.19112 A26 1.72955 0.00008 0.00099 0.00048 0.00145 1.73100 A27 1.44068 0.00007 0.00282 0.00072 0.00353 1.44422 A28 1.10365 0.00004 -0.00077 0.00050 -0.00030 1.10335 A29 2.70130 0.00004 0.00253 0.00005 0.00252 2.70382 A30 2.06395 0.00003 -0.00232 0.00008 -0.00221 2.06173 A31 2.06082 0.00000 -0.00413 0.00022 -0.00388 2.05694 A32 1.70985 -0.00001 -0.00082 -0.00005 -0.00086 1.70900 A33 2.03284 -0.00001 0.00028 -0.00005 0.00024 2.03307 A34 1.76846 0.00001 -0.00337 0.00036 -0.00300 1.76546 A35 1.69190 0.00002 -0.00275 0.00019 -0.00257 1.68933 A36 1.70887 0.00005 -0.00049 0.00069 0.00021 1.70907 A37 1.08091 0.00000 -0.00109 0.00013 -0.00099 1.07992 A38 1.43782 0.00000 0.00006 0.00019 0.00022 1.43805 A39 2.11728 -0.00008 -0.00351 -0.00085 -0.00436 2.11292 A40 2.49751 -0.00004 -0.00112 0.00002 -0.00113 2.49638 A41 2.04332 -0.00002 -0.00307 -0.00053 -0.00361 2.03971 A42 2.03141 -0.00005 -0.00032 -0.00069 -0.00102 2.03039 A43 1.73190 -0.00006 -0.00327 -0.00051 -0.00377 1.72813 A44 2.01572 0.00007 -0.00160 0.00143 -0.00018 2.01554 A45 2.54819 0.00003 0.00047 0.00012 0.00058 2.54877 A46 2.01227 -0.00001 -0.00063 -0.00039 -0.00101 2.01126 A47 2.02815 -0.00003 0.00189 -0.00057 0.00133 2.02948 A48 1.68355 0.00004 0.00129 0.00032 0.00160 1.68515 A49 2.11424 -0.00046 0.00062 -0.00247 -0.00185 2.11239 A50 2.09500 0.00058 -0.00076 0.00268 0.00192 2.09692 A51 2.07392 -0.00012 0.00013 -0.00022 -0.00008 2.07384 A52 2.13428 -0.00013 -0.00017 -0.00008 -0.00025 2.13404 A53 2.03207 -0.00013 -0.00027 -0.00055 -0.00082 2.03125 A54 2.11683 0.00026 0.00044 0.00063 0.00107 2.11790 A55 2.13360 -0.00012 -0.00014 -0.00005 -0.00019 2.13341 A56 2.03247 -0.00014 -0.00008 -0.00062 -0.00070 2.03177 A57 2.11711 0.00026 0.00022 0.00067 0.00089 2.11801 A58 2.07450 0.00018 0.00011 0.00025 0.00035 2.07485 A59 2.09094 -0.00011 0.00003 -0.00013 -0.00011 2.09084 A60 2.11775 -0.00006 -0.00013 -0.00011 -0.00025 2.11750 A61 2.07484 0.00016 0.00010 0.00024 0.00034 2.07517 A62 2.09081 -0.00010 -0.00007 -0.00012 -0.00019 2.09061 A63 2.11754 -0.00006 -0.00003 -0.00012 -0.00014 2.11740 A64 2.07523 0.00002 -0.00003 -0.00014 -0.00017 2.07507 A65 2.10396 0.00000 -0.00007 0.00010 0.00003 2.10399 A66 2.10399 -0.00002 0.00010 0.00004 0.00014 2.10413 D1 -0.87973 -0.00009 -0.00140 -0.00111 -0.00250 -0.88223 D2 0.33581 0.00003 0.00214 -0.00024 0.00192 0.33772 D3 2.69510 -0.00006 0.00517 -0.00022 0.00497 2.70007 D4 -2.37255 0.00006 0.00871 0.00065 0.00939 -2.36316 D5 0.34279 -0.00004 -0.01411 -0.00088 -0.01506 0.32774 D6 -0.96328 -0.00005 -0.00486 -0.00057 -0.00544 -0.96872 D7 -2.10544 0.00001 -0.01174 -0.00006 -0.01185 -2.11729 D8 2.87167 0.00000 -0.00250 0.00025 -0.00223 2.86944 D9 -0.65263 0.00000 0.00049 0.00050 0.00097 -0.65166 D10 0.39530 -0.00001 -0.00047 0.00051 0.00004 0.39533 D11 2.27241 0.00000 -0.00203 0.00030 -0.00172 2.27068 D12 -2.96285 -0.00001 -0.00298 0.00030 -0.00266 -2.96551 D13 1.43018 -0.00002 0.00127 -0.00026 0.00100 1.43118 D14 0.07014 0.00005 0.00751 0.00071 0.00817 0.07831 D15 -2.72850 0.00001 -0.00532 -0.00019 -0.00548 -2.73398 D16 2.19464 0.00007 0.00092 0.00078 0.00170 2.19634 D17 -1.15393 -0.00004 -0.00778 -0.00108 -0.00886 -1.16279 D18 1.99574 -0.00004 -0.00663 -0.00109 -0.00772 1.98802 D19 -2.90268 0.00000 -0.00330 -0.00022 -0.00352 -2.90620 D20 0.24699 0.00000 -0.00215 -0.00024 -0.00238 0.24461 D21 2.50123 0.00000 -0.00015 -0.00004 -0.00019 2.50104 D22 -0.63229 0.00000 0.00100 -0.00006 0.00095 -0.63133 D23 1.68238 0.00000 0.00382 0.00029 0.00410 1.68648 D24 -1.45114 0.00001 0.00497 0.00028 0.00524 -1.44590 D25 -0.51117 0.00005 -0.00103 0.00033 -0.00071 -0.51188 D26 0.48550 0.00004 0.00047 0.00035 0.00080 0.48630 D27 0.24103 -0.00005 -0.00110 -0.00045 -0.00154 0.23949 D28 -0.99318 0.00002 -0.00287 0.00075 -0.00211 -0.99528 D29 -0.01854 0.00004 -0.00114 0.00236 0.00121 -0.01734 D30 -1.04106 0.00006 0.00025 0.00134 0.00159 -1.03947 D31 1.52845 -0.00001 0.00297 -0.00101 0.00198 1.53043 D32 0.30537 -0.00007 0.00276 -0.00252 0.00026 0.30563 D33 -0.81622 0.00003 -0.00124 0.00002 -0.00122 -0.81744 D34 0.20153 0.00005 -0.00123 0.00039 -0.00084 0.20069 D35 0.26402 0.00000 -0.00130 -0.00001 -0.00131 0.26271 D36 1.28177 0.00003 -0.00129 0.00036 -0.00093 1.28084 D37 1.74789 0.00008 0.00364 0.00144 0.00508 1.75297 D38 0.59124 -0.00002 0.00304 -0.00002 0.00303 0.59427 D39 1.10920 0.00010 0.00328 0.00123 0.00452 1.11372 D40 -0.04745 0.00000 0.00268 -0.00022 0.00247 -0.04498 D41 -2.03809 -0.00001 0.00090 -0.00055 0.00034 -2.03775 D42 0.08959 -0.00003 0.00179 -0.00067 0.00114 0.09073 D43 -1.29743 -0.00004 0.00077 -0.00053 0.00022 -1.29720 D44 0.83026 -0.00006 0.00166 -0.00065 0.00102 0.83128 D45 -0.25335 0.00000 0.00122 0.00011 0.00132 -0.25203 D46 -1.44561 -0.00004 -0.00140 -0.00007 -0.00147 -1.44708 D47 0.63351 0.00003 0.00035 0.00039 0.00073 0.63424 D48 -0.55874 -0.00002 -0.00226 0.00020 -0.00207 -0.56081 D49 0.58000 -0.00003 -0.00085 -0.00004 -0.00090 0.57909 D50 -0.62157 0.00001 0.00005 0.00031 0.00036 -0.62122 D51 -0.26084 -0.00001 0.00130 -0.00005 0.00125 -0.25959 D52 -1.46241 0.00003 0.00220 0.00030 0.00251 -1.45990 D53 -1.19621 0.00004 0.01297 0.00082 0.01384 -1.18236 D54 0.12004 0.00004 0.00287 0.00038 0.00324 0.12328 D55 -0.48215 0.00002 0.01357 0.00066 0.01428 -0.46787 D56 0.83410 0.00002 0.00347 0.00023 0.00368 0.83778 D57 1.98213 -0.00003 0.00313 -0.00152 0.00163 1.98375 D58 1.26487 -0.00001 0.00609 -0.00115 0.00495 1.26982 D59 0.73264 0.00000 -0.00123 -0.00043 -0.00164 0.73100 D60 0.01539 0.00002 0.00173 -0.00006 0.00168 0.01707 D61 0.25608 0.00000 -0.00104 -0.00012 -0.00115 0.25493 D62 1.29435 0.00000 0.00011 -0.00013 -0.00002 1.29433 D63 -0.84962 0.00000 -0.00298 0.00008 -0.00288 -0.85250 D64 0.18865 0.00000 -0.00184 0.00007 -0.00175 0.18690 D65 -0.96970 -0.00004 -0.00057 -0.00161 -0.00219 -0.97190 D66 -0.15456 -0.00001 0.00014 -0.00173 -0.00158 -0.15614 D67 0.06534 -0.00002 -0.00284 0.00018 -0.00269 0.06265 D68 0.88049 0.00000 -0.00212 0.00006 -0.00208 0.87841 D69 2.37396 -0.00001 0.00430 -0.00099 0.00331 2.37727 D70 0.60848 -0.00004 -0.00014 -0.00102 -0.00116 0.60732 D71 0.58449 -0.00004 0.00424 -0.00042 0.00381 0.58830 D72 -1.18099 -0.00007 -0.00019 -0.00045 -0.00066 -1.18165 D73 -0.56536 -0.00001 -0.00394 0.00011 -0.00383 -0.56919 D74 0.67071 0.00000 -0.00539 0.00025 -0.00513 0.66558 D75 -1.43208 -0.00005 -0.00410 -0.00046 -0.00456 -1.43664 D76 -0.19601 -0.00005 -0.00555 -0.00032 -0.00586 -0.20187 D77 -0.89845 0.00005 0.00503 0.00043 0.00546 -0.89298 D78 0.17046 -0.00003 0.00074 -0.00029 0.00046 0.17092 D79 0.19689 0.00005 0.00550 0.00029 0.00577 0.20266 D80 1.26581 -0.00003 0.00120 -0.00043 0.00076 1.26657 D81 1.27572 0.00008 0.00243 0.00085 0.00330 1.27902 D82 0.19497 0.00001 0.00137 0.00008 0.00146 0.19643 D83 0.19576 0.00005 0.00554 0.00036 0.00590 0.20166 D84 -0.88499 -0.00002 0.00448 -0.00041 0.00406 -0.88093 D85 -0.60150 0.00003 -0.00193 0.00056 -0.00137 -0.60287 D86 0.64223 -0.00006 -0.00589 -0.00035 -0.00623 0.63600 D87 -1.43813 0.00004 -0.00143 0.00072 -0.00070 -1.43883 D88 -0.19440 -0.00004 -0.00539 -0.00020 -0.00556 -0.19997 D89 -2.10769 0.00002 -0.00025 0.00044 0.00019 -2.10750 D90 0.11515 0.00002 0.00142 -0.00038 0.00105 0.11620 D91 -1.38885 0.00000 -0.00230 0.00057 -0.00174 -1.39058 D92 0.83400 0.00000 -0.00063 -0.00025 -0.00088 0.83312 D93 0.44360 0.00001 -0.00880 0.00134 -0.00745 0.43614 D94 -0.24677 -0.00005 -0.00513 -0.00080 -0.00591 -0.25268 D95 -0.45678 0.00010 -0.00293 0.00270 -0.00025 -0.45704 D96 -1.14715 0.00004 0.00075 0.00057 0.00129 -1.14586 D97 -3.13354 0.00000 0.00113 0.00000 0.00112 -3.13242 D98 0.00715 0.00000 0.00112 -0.00003 0.00108 0.00823 D99 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00008 D100 3.14076 0.00000 -0.00003 -0.00001 -0.00003 3.14073 D101 3.13357 0.00000 -0.00120 0.00001 -0.00119 3.13238 D102 -0.00753 0.00000 -0.00121 -0.00001 -0.00122 -0.00875 D103 -0.00013 0.00000 -0.00008 0.00001 -0.00007 -0.00020 D104 -3.14123 0.00000 -0.00009 -0.00001 -0.00010 -3.14133 D105 -0.00002 0.00000 0.00009 -0.00003 0.00006 0.00004 D106 3.14146 0.00000 0.00008 0.00000 0.00008 3.14154 D107 -3.14067 0.00000 0.00010 0.00000 0.00011 -3.14057 D108 0.00081 0.00000 0.00009 0.00004 0.00012 0.00093 D109 0.00014 0.00000 0.00009 -0.00003 0.00006 0.00020 D110 -3.14149 0.00000 0.00009 -0.00004 0.00005 -3.14144 D111 3.14122 0.00000 0.00010 -0.00001 0.00009 3.14131 D112 -0.00041 0.00000 0.00010 -0.00002 0.00008 -0.00033 D113 0.00003 0.00000 -0.00008 0.00001 -0.00007 -0.00004 D114 3.14153 0.00000 -0.00013 -0.00002 -0.00014 3.14139 D115 -3.14144 0.00000 -0.00006 -0.00003 -0.00009 -3.14153 D116 0.00006 0.00000 -0.00011 -0.00005 -0.00016 -0.00011 D117 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00008 D118 -3.14159 0.00000 0.00004 0.00005 0.00009 -3.14150 D119 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D120 0.00004 0.00000 0.00004 0.00006 0.00010 0.00013 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.012417 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-1.056129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 06:48:37 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.717105 -0.219299 -0.063807 2 29 0 -0.958420 0.031885 6.409224 3 29 0 2.279100 0.130413 4.026773 4 29 0 -1.937222 -0.201358 4.175875 5 29 0 0.262255 -1.309275 4.274658 6 29 0 1.504274 -1.316004 2.031619 7 29 0 -0.853573 -0.715319 2.009263 8 29 0 -1.399837 1.668081 2.509484 9 29 0 0.973595 1.075632 2.084190 10 29 0 0.103244 1.242966 4.503613 11 7 0 0.353503 -0.123133 -2.075717 12 6 0 1.375748 -0.117000 -2.973771 13 6 0 -0.925416 -0.053100 -2.536686 14 6 0 1.156686 -0.040890 -4.358247 15 1 0 2.379325 -0.173521 -2.562899 16 6 0 -1.224580 0.025386 -3.906092 17 1 0 -1.710227 -0.060528 -1.786547 18 6 0 -0.166267 0.031663 -4.834392 19 1 0 2.002273 -0.038823 -5.038819 20 1 0 -2.259253 0.079763 -4.229689 21 1 0 -0.367004 0.091659 -5.900628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.691085 0.000000 3 Cu 4.392605 4.020860 0.000000 4 Cu 5.002067 2.449552 4.231981 0.000000 5 Cu 4.496356 2.800916 2.490344 2.464738 0.000000 6 Cu 2.492631 5.200490 2.583238 4.205254 2.563958 7 Cu 2.647770 4.464187 3.820896 2.476420 2.594199 8 Cu 3.829553 4.252053 4.266283 2.561336 3.839666 9 Cu 2.521215 4.850568 2.524166 3.805089 3.315409 10 Cu 4.834912 2.495035 2.489879 2.521306 2.567418 11 N 2.046762 8.587165 6.404108 6.658524 6.460845 12 C 2.985325 9.670114 7.062923 7.880375 7.429745 13 C 2.973319 8.946375 7.306271 6.790007 7.027300 14 C 4.320564 10.973487 8.461544 9.079056 8.771309 15 H 3.001754 9.575058 6.597439 8.002775 7.247352 16 C 4.311979 10.318751 8.672782 8.116492 8.421203 17 H 2.980769 8.230700 7.053076 5.968402 6.495249 18 C 4.858169 11.271487 9.192922 9.185613 9.217187 19 H 5.141494 11.824906 9.071396 10.022804 9.559422 20 H 5.128617 10.718252 9.421697 8.416426 8.978382 21 H 5.944785 12.324196 10.274078 10.202321 10.290531 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.433262 0.000000 8 Cu 4.191299 2.495841 0.000000 9 Cu 2.450369 2.559621 2.482952 0.000000 10 Cu 3.823868 3.312425 2.533087 2.576649 0.000000 11 N 4.429156 4.300556 5.225584 4.373371 6.724317 12 C 5.148598 5.491674 6.399725 5.212203 7.705845 13 C 5.326136 4.594491 5.352698 5.121793 7.232132 14 C 6.525115 6.711273 7.524768 6.541035 9.016130 15 H 4.814621 5.625819 6.588068 5.013172 7.557947 16 C 6.671010 5.973082 6.624861 6.466719 8.600509 17 H 5.146613 3.945983 4.641154 4.845241 6.674870 18 C 7.193679 6.918525 7.624439 7.089141 9.420097 19 H 7.202102 7.634721 8.453683 7.282680 9.813628 20 H 7.437491 6.444580 6.976948 7.162969 9.121678 21 H 8.270655 7.965824 8.618692 8.156146 10.478305 11 12 13 14 15 11 N 0.000000 12 C 1.360707 0.000000 13 C 1.361261 2.343178 0.000000 14 C 2.421118 1.403765 2.766475 0.000000 15 H 2.084187 1.085899 3.307038 2.176169 0.000000 16 C 2.421296 2.766081 1.403899 2.424720 3.851215 17 H 2.084831 3.306952 1.085676 3.851392 4.164123 18 C 2.811478 2.421120 2.421352 1.407900 3.417868 19 H 3.391979 2.159414 3.851264 1.085448 2.508085 20 H 3.392235 3.850880 2.159406 3.420486 4.935458 21 H 3.898104 3.412802 3.413047 2.172128 4.330483 16 17 18 19 20 16 C 0.000000 17 H 2.176167 0.000000 18 C 1.407767 3.417846 0.000000 19 H 3.420493 4.935625 2.179294 0.000000 20 H 1.085459 2.507998 2.179121 4.339280 0.000000 21 H 2.172097 4.330482 1.086626 2.524523 2.524437 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3018304 0.0892411 0.0812278 Leave Link 202 at Wed Jul 30 06:48:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.9822398801 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 06:49:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26049. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 06:49:16 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 06:49:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 06:49:39 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08217740568 DIIS: error= 9.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08217740568 IErMin= 1 ErrMin= 9.28D-05 ErrMax= 9.28D-05 EMaxC= 1.00D-01 BMatC= 9.29D-06 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.78D-05 MaxDP=2.28D-03 OVMax= 1.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.77D-05 CP: 1.00D+00 E= -2210.08219208752 Delta-E= -0.000014681837 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08219208752 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00 0.854D+00 Coeff: 0.146D+00 0.854D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=6.75D-04 DE=-1.47D-05 OVMax= 4.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 1.01D+00 E= -2210.08218977723 Delta-E= 0.000002310289 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08219208752 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.39D-06 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 Coeff-Com: -0.126D-01 0.665D+00 0.348D+00 Coeff-En: 0.000D+00 0.702D+00 0.298D+00 Coeff: -0.616D-02 0.684D+00 0.323D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=4.32D-04 DE= 2.31D-06 OVMax= 3.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 1.04D+00 4.36D-01 E= -2210.08219325319 Delta-E= -0.000003475957 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08219325319 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.388D+00 0.191D+00 0.433D+00 Coeff: -0.117D-01 0.388D+00 0.191D+00 0.433D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=9.50D-05 DE=-3.48D-06 OVMax= 1.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.04D+00 4.13D-01 7.96D-01 E= -2210.08219333219 Delta-E= -0.000000079009 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08219333219 IErMin= 5 ErrMin= 6.37D-06 ErrMax= 6.37D-06 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 6.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.123D+00 0.579D-01 0.318D+00 0.506D+00 Coeff: -0.497D-02 0.123D+00 0.579D-01 0.318D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.01D-05 DE=-7.90D-08 OVMax= 8.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.04D+00 4.20D-01 8.12D-01 7.34D-01 E= -2210.08219334675 Delta-E= -0.000000014552 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08219334675 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-03-0.716D-02-0.611D-02 0.148D+00 0.397D+00 0.469D+00 Coeff: -0.845D-03-0.716D-02-0.611D-02 0.148D+00 0.397D+00 0.469D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=1.10D-05 DE=-1.46D-08 OVMax= 3.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 1.04D+00 4.22D-01 8.41D-01 8.13D-01 CP: 8.21D-01 E= -2210.08219335122 Delta-E= -0.000000004475 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08219335122 IErMin= 7 ErrMin= 7.31D-07 ErrMax= 7.31D-07 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 4.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.286D-01-0.160D-01 0.520D-01 0.202D+00 0.306D+00 Coeff-Com: 0.484D+00 Coeff: 0.298D-03-0.286D-01-0.160D-01 0.520D-01 0.202D+00 0.306D+00 Coeff: 0.484D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=5.35D-06 DE=-4.47D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.04D+00 4.23D-01 8.70D-01 8.44D-01 CP: 8.16D-01 7.63D-01 E= -2210.08219335184 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08219335184 IErMin= 8 ErrMin= 5.00D-07 ErrMax= 5.00D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 5.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.221D-01-0.122D-01 0.158D-01 0.927D-01 0.158D+00 Coeff-Com: 0.367D+00 0.400D+00 Coeff: 0.408D-03-0.221D-01-0.122D-01 0.158D-01 0.927D-01 0.158D+00 Coeff: 0.367D+00 0.400D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.66D-06 DE=-6.20D-10 OVMax= 7.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 1.04D+00 4.24D-01 8.77D-01 8.51D-01 CP: 8.12D-01 8.04D-01 7.79D-01 E= -2210.08219335204 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08219335204 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.520D-02-0.303D-02-0.380D-03 0.528D-02 0.120D-01 Coeff-Com: 0.645D-01 0.201D+00 0.725D+00 Coeff: 0.146D-03-0.520D-02-0.303D-02-0.380D-03 0.528D-02 0.120D-01 Coeff: 0.645D-01 0.201D+00 0.725D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.36D-06 DE=-1.99D-10 OVMax= 7.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.04D+00 4.24D-01 8.81D-01 8.57D-01 CP: 8.30D-01 7.95D-01 8.94D-01 1.04D+00 E= -2210.08219335203 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08219335204 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04 0.337D-03-0.811D-05-0.233D-02-0.101D-01-0.179D-01 Coeff-Com: -0.227D-01 0.514D-01 0.518D+00 0.483D+00 Coeff: 0.253D-04 0.337D-03-0.811D-05-0.233D-02-0.101D-01-0.179D-01 Coeff: -0.227D-01 0.514D-01 0.518D+00 0.483D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=6.91D-07 DE= 7.28D-12 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.04D+00 4.24D-01 8.82D-01 8.56D-01 CP: 8.32D-01 8.22D-01 9.01D-01 1.09D+00 7.26D-01 E= -2210.08219335204 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08219335204 IErMin=11 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 5.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.141D-02 0.661D-03-0.158D-02-0.964D-02-0.194D-01 Coeff-Com: -0.326D-01 0.167D-02 0.265D+00 0.411D+00 0.384D+00 Coeff: -0.105D-04 0.141D-02 0.661D-03-0.158D-02-0.964D-02-0.194D-01 Coeff: -0.326D-01 0.167D-02 0.265D+00 0.411D+00 0.384D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.66D-07 DE=-2.73D-12 OVMax= 1.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.04D+00 4.24D-01 8.82D-01 8.57D-01 CP: 8.31D-01 8.27D-01 9.24D-01 1.14D+00 7.76D-01 CP: 6.49D-01 E= -2210.08219335212 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08219335212 IErMin=12 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.101D-02 0.507D-03-0.653D-03-0.506D-02-0.105D-01 Coeff-Com: -0.210D-01-0.114D-01 0.767D-01 0.211D+00 0.252D+00 0.507D+00 Coeff: -0.133D-04 0.101D-02 0.507D-03-0.653D-03-0.506D-02-0.105D-01 Coeff: -0.210D-01-0.114D-01 0.767D-01 0.211D+00 0.252D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=1.38D-07 DE=-8.91D-11 OVMax= 5.15D-07 SCF Done: E(RB+HF-LYP) = -2210.08219335 A.U. after 12 cycles Convg = 0.5417D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521064978377D+03 PE=-1.266969735933D+04 EE= 5.295567947720D+03 Leave Link 502 at Wed Jul 30 06:57:30 2008, MaxMem= 1009254400 cpu: 1812.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6723 LenP2D= 26049. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 06:57:51 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 06:58:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 07:00:35 2008, MaxMem= 1009254400 cpu: 566.3 (Enter /share/apps//g03/l716.exe) Dipole = 5.47596023D-02 9.59757364D-03-3.93562911D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000287275 -0.000123342 -0.000002949 2 29 0.000363041 0.000085930 -0.000166162 3 29 0.000353381 -0.000244177 -0.000143892 4 29 -0.000249040 -0.000121449 0.000044007 5 29 -0.000226692 0.000020258 0.000128915 6 29 -0.000415320 0.000464296 0.000223683 7 29 0.000365476 0.000076311 -0.000043752 8 29 0.000206814 -0.000115386 0.000030587 9 29 -0.000029045 0.000103545 -0.000274300 10 29 -0.000472059 -0.000128203 0.000177526 11 7 -0.000127508 -0.000036190 0.000705278 12 6 0.000620205 0.000020908 -0.000478377 13 6 -0.000776190 0.000041972 -0.000648203 14 6 -0.000026101 -0.000007259 0.000202558 15 1 -0.000112073 0.000003252 0.000055031 16 6 0.000031504 -0.000019952 0.000317537 17 1 0.000145282 -0.000007698 0.000026191 18 6 0.000041391 0.000006972 -0.000305602 19 1 -0.000016502 -0.000001804 0.000036422 20 1 0.000031981 -0.000011296 0.000018032 21 1 0.000004180 -0.000006686 0.000097470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776190 RMS 0.000253654 Leave Link 716 at Wed Jul 30 07:00:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000579121 RMS 0.000084003 Search for a local minimum. Step number 61 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 Trust test= 1.44D+00 RLast= 5.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00251 0.00495 0.00748 0.01145 Eigenvalues --- 0.01463 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02142 0.02177 0.02209 0.02357 0.02615 Eigenvalues --- 0.02769 0.03099 0.03723 0.03933 0.04149 Eigenvalues --- 0.05348 0.06092 0.06262 0.07343 0.07662 Eigenvalues --- 0.07894 0.08055 0.08554 0.09210 0.09389 Eigenvalues --- 0.09528 0.09730 0.10236 0.11202 0.11672 Eigenvalues --- 0.11827 0.12589 0.15918 0.16001 0.16006 Eigenvalues --- 0.16136 0.16416 0.18153 0.22023 0.22757 Eigenvalues --- 0.24772 0.33178 0.33635 0.33968 0.34007 Eigenvalues --- 0.36517 0.41037 0.44281 0.45558 0.46039 Eigenvalues --- 0.54756 0.723021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.62995956D-06. Quartic linear search produced a step of 0.79803. Iteration 1 RMS(Cart)= 0.00269117 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71039 -0.00009 -0.00432 -0.00029 -0.00458 4.70581 R2 5.00356 0.00000 0.00020 -0.00017 0.00002 5.00358 R3 7.23681 0.00001 0.01384 -0.00182 0.01199 7.24880 R4 4.76441 -0.00002 -0.00197 -0.00026 -0.00220 4.76220 R5 3.86782 0.00001 -0.00144 -0.00027 -0.00170 3.86612 R6 7.59832 -0.00003 0.00255 -0.00512 -0.00256 7.59576 R7 4.62898 0.00005 -0.00570 0.00415 -0.00153 4.62745 R8 5.29296 -0.00013 0.00133 -0.00478 -0.00346 5.28950 R9 4.71493 -0.00017 0.00407 -0.00461 -0.00054 4.71439 R10 4.70607 0.00005 0.00056 0.00083 0.00138 4.70744 R11 4.88161 -0.00014 -0.00712 -0.00189 -0.00901 4.87260 R12 4.76998 0.00013 0.00198 0.00136 0.00335 4.77333 R13 4.70519 0.00018 -0.00042 0.00194 0.00152 4.70671 R14 4.65768 0.00001 -0.00510 0.00021 -0.00486 4.65282 R15 4.67976 0.00008 0.00235 0.00052 0.00288 4.68263 R16 4.84022 0.00006 0.00202 0.00031 0.00231 4.84254 R17 4.76458 -0.00001 -0.00402 0.00103 -0.00298 4.76160 R18 4.84518 -0.00004 -0.00616 0.00009 -0.00606 4.83912 R19 4.90233 -0.00001 0.00171 0.00018 0.00185 4.90417 R20 4.59820 -0.00023 -0.00188 -0.00288 -0.00479 4.59341 R21 4.63053 -0.00014 0.00119 -0.00119 0.00001 4.63054 R22 4.71646 -0.00008 0.00192 -0.00094 0.00099 4.71745 R23 4.69210 -0.00008 0.00177 -0.00193 -0.00015 4.69195 R24 4.78684 -0.00008 -0.00730 0.00008 -0.00723 4.77961 R25 4.86916 0.00010 0.00298 0.00112 0.00410 4.87326 R26 2.57136 0.00048 0.00088 0.00041 0.00130 2.57266 R27 2.57241 0.00058 0.00060 0.00042 0.00102 2.57343 R28 2.65273 -0.00015 -0.00040 -0.00015 -0.00054 2.65219 R29 2.05205 -0.00008 -0.00024 -0.00007 -0.00031 2.05174 R30 2.65298 -0.00023 -0.00026 -0.00022 -0.00048 2.65251 R31 2.05163 -0.00009 -0.00025 -0.00008 -0.00032 2.05131 R32 2.66055 0.00008 0.00019 0.00001 0.00020 2.66074 R33 2.05120 -0.00004 -0.00006 -0.00002 -0.00008 2.05112 R34 2.66029 0.00017 0.00009 0.00011 0.00020 2.66049 R35 2.05122 -0.00004 -0.00007 -0.00002 -0.00009 2.05113 R36 2.05342 -0.00010 -0.00024 -0.00009 -0.00033 2.05309 A1 1.39645 -0.00006 -0.00208 -0.00058 -0.00266 1.39379 A2 2.69775 0.00003 0.00134 0.00050 0.00184 2.69959 A3 1.03505 -0.00001 -0.00012 0.00002 -0.00011 1.03494 A4 2.30910 0.00002 -0.00257 0.00116 -0.00140 2.30771 A5 2.14023 0.00003 -0.00040 0.00054 0.00013 2.14036 A6 2.55242 -0.00001 -0.00150 -0.00052 -0.00205 2.55038 A7 1.35292 0.00004 -0.00134 0.00121 -0.00014 1.35279 A8 1.00619 0.00001 -0.00012 0.00082 0.00070 1.00690 A9 1.77461 -0.00003 -0.00070 0.00006 -0.00064 1.77397 A10 1.61955 -0.00001 0.00104 0.00020 0.00123 1.62078 A11 1.44468 0.00000 0.00138 0.00003 0.00140 1.44609 A12 1.08324 -0.00005 0.00044 -0.00059 -0.00015 1.08308 A13 1.70721 -0.00007 -0.00010 -0.00059 -0.00069 1.70651 A14 2.26866 -0.00007 0.00237 -0.00224 0.00012 2.26878 A15 2.02622 -0.00005 -0.00002 -0.00124 -0.00126 2.02495 A16 1.73851 -0.00004 0.00093 -0.00049 0.00044 1.73895 A17 1.08162 -0.00002 0.00161 -0.00039 0.00121 1.08282 A18 1.44898 -0.00004 -0.00051 -0.00027 -0.00080 1.44817 A19 2.64472 -0.00004 -0.00028 -0.00074 -0.00102 2.64370 A20 1.94810 0.00003 -0.00030 0.00130 0.00100 1.94911 A21 2.04750 0.00005 -0.00079 0.00066 -0.00013 2.04737 A22 1.70022 -0.00002 -0.00161 -0.00036 -0.00197 1.69824 A23 1.98057 -0.00003 0.00094 -0.00060 0.00033 1.98089 A24 2.09167 0.00008 0.00074 0.00067 0.00141 2.09308 A25 2.19112 0.00008 0.00295 0.00076 0.00370 2.19482 A26 1.73100 0.00008 0.00115 0.00106 0.00220 1.73320 A27 1.44422 0.00006 0.00282 0.00063 0.00345 1.44767 A28 1.10335 0.00003 -0.00024 0.00051 0.00026 1.10361 A29 2.70382 0.00005 0.00201 0.00017 0.00215 2.70597 A30 2.06173 0.00003 -0.00177 0.00058 -0.00118 2.06056 A31 2.05694 0.00001 -0.00309 0.00029 -0.00278 2.05416 A32 1.70900 0.00000 -0.00068 -0.00017 -0.00085 1.70815 A33 2.03307 -0.00001 0.00019 -0.00034 -0.00014 2.03293 A34 1.76546 0.00002 -0.00239 0.00052 -0.00187 1.76359 A35 1.68933 0.00002 -0.00205 0.00055 -0.00150 1.68783 A36 1.70907 0.00005 0.00016 0.00080 0.00097 1.71004 A37 1.07992 0.00001 -0.00079 0.00034 -0.00047 1.07944 A38 1.43805 0.00000 0.00018 0.00017 0.00034 1.43839 A39 2.11292 -0.00005 -0.00348 -0.00053 -0.00400 2.10891 A40 2.49638 -0.00003 -0.00090 -0.00016 -0.00109 2.49530 A41 2.03971 -0.00001 -0.00288 0.00019 -0.00269 2.03703 A42 2.03039 -0.00004 -0.00081 -0.00057 -0.00140 2.02899 A43 1.72813 -0.00005 -0.00301 -0.00060 -0.00360 1.72453 A44 2.01554 0.00007 -0.00014 0.00177 0.00162 2.01717 A45 2.54877 0.00004 0.00046 0.00036 0.00082 2.54958 A46 2.01126 0.00002 -0.00081 0.00000 -0.00080 2.01046 A47 2.02948 -0.00003 0.00106 -0.00069 0.00038 2.02986 A48 1.68515 0.00003 0.00128 -0.00009 0.00118 1.68634 A49 2.11239 -0.00035 -0.00147 -0.00177 -0.00325 2.10915 A50 2.09692 0.00046 0.00153 0.00196 0.00350 2.10042 A51 2.07384 -0.00011 -0.00007 -0.00019 -0.00026 2.07358 A52 2.13404 -0.00004 -0.00020 0.00001 -0.00019 2.13385 A53 2.03125 -0.00007 -0.00066 -0.00028 -0.00094 2.03031 A54 2.11790 0.00012 0.00085 0.00028 0.00113 2.11903 A55 2.13341 -0.00004 -0.00016 0.00001 -0.00015 2.13326 A56 2.03177 -0.00010 -0.00056 -0.00040 -0.00096 2.03081 A57 2.11801 0.00014 0.00071 0.00040 0.00111 2.11911 A58 2.07485 0.00010 0.00028 0.00013 0.00041 2.07526 A59 2.09084 -0.00007 -0.00008 -0.00010 -0.00018 2.09066 A60 2.11750 -0.00003 -0.00020 -0.00003 -0.00023 2.11727 A61 2.07517 0.00009 0.00027 0.00013 0.00040 2.07558 A62 2.09061 -0.00005 -0.00015 -0.00006 -0.00021 2.09040 A63 2.11740 -0.00004 -0.00012 -0.00008 -0.00019 2.11721 A64 2.07507 0.00001 -0.00013 -0.00008 -0.00022 2.07485 A65 2.10399 0.00001 0.00002 0.00009 0.00012 2.10410 A66 2.10413 -0.00002 0.00011 -0.00001 0.00010 2.10423 D1 -0.88223 -0.00008 -0.00199 -0.00099 -0.00299 -0.88521 D2 0.33772 0.00003 0.00153 0.00016 0.00171 0.33943 D3 2.70007 -0.00006 0.00397 -0.00289 0.00109 2.70117 D4 -2.36316 0.00005 0.00749 -0.00173 0.00579 -2.35737 D5 0.32774 0.00001 -0.01202 0.00117 -0.01089 0.31685 D6 -0.96872 -0.00003 -0.00434 0.00004 -0.00431 -0.97303 D7 -2.11729 0.00002 -0.00945 0.00167 -0.00780 -2.12509 D8 2.86944 -0.00002 -0.00178 0.00054 -0.00122 2.86821 D9 -0.65166 -0.00002 0.00077 -0.00035 0.00041 -0.65125 D10 0.39533 -0.00002 0.00003 -0.00005 -0.00002 0.39531 D11 2.27068 -0.00002 -0.00138 0.00071 -0.00066 2.27002 D12 -2.96551 -0.00002 -0.00212 0.00101 -0.00110 -2.96661 D13 1.43118 0.00000 0.00080 -0.00022 0.00057 1.43174 D14 0.07831 0.00004 0.00652 0.00018 0.00667 0.08498 D15 -2.73398 0.00002 -0.00437 0.00180 -0.00255 -2.73653 D16 2.19634 0.00006 0.00136 0.00220 0.00356 2.19990 D17 -1.16279 -0.00003 -0.00707 0.00155 -0.00552 -1.16831 D18 1.98802 -0.00003 -0.00616 0.00160 -0.00456 1.98346 D19 -2.90620 0.00000 -0.00281 -0.00009 -0.00289 -2.90909 D20 0.24461 0.00000 -0.00190 -0.00004 -0.00193 0.24268 D21 2.50104 0.00000 -0.00015 -0.00063 -0.00077 2.50027 D22 -0.63133 0.00000 0.00076 -0.00057 0.00019 -0.63114 D23 1.68648 -0.00001 0.00327 -0.00144 0.00182 1.68830 D24 -1.44590 -0.00001 0.00418 -0.00139 0.00278 -1.44312 D25 -0.51188 0.00006 -0.00057 0.00055 -0.00002 -0.51191 D26 0.48630 0.00003 0.00064 0.00037 0.00100 0.48730 D27 0.23949 -0.00006 -0.00123 -0.00066 -0.00189 0.23760 D28 -0.99528 0.00004 -0.00168 0.00117 -0.00051 -0.99579 D29 -0.01734 0.00005 0.00096 0.00290 0.00385 -0.01349 D30 -1.03947 0.00006 0.00127 0.00146 0.00274 -1.03673 D31 1.53043 -0.00001 0.00158 -0.00117 0.00042 1.53085 D32 0.30563 -0.00006 0.00021 -0.00257 -0.00236 0.30327 D33 -0.81744 0.00004 -0.00097 0.00103 0.00006 -0.81738 D34 0.20069 0.00004 -0.00067 0.00082 0.00016 0.20085 D35 0.26271 0.00002 -0.00104 0.00077 -0.00027 0.26244 D36 1.28084 0.00002 -0.00074 0.00057 -0.00017 1.28067 D37 1.75297 0.00006 0.00405 0.00088 0.00493 1.75790 D38 0.59427 -0.00003 0.00241 -0.00010 0.00232 0.59659 D39 1.11372 0.00009 0.00360 0.00096 0.00456 1.11828 D40 -0.04498 0.00000 0.00197 -0.00002 0.00195 -0.04303 D41 -2.03775 -0.00002 0.00027 -0.00051 -0.00024 -2.03800 D42 0.09073 -0.00004 0.00091 -0.00090 0.00002 0.09075 D43 -1.29720 -0.00004 0.00018 -0.00068 -0.00051 -1.29771 D44 0.83128 -0.00006 0.00082 -0.00108 -0.00025 0.83103 D45 -0.25203 -0.00001 0.00106 -0.00061 0.00044 -0.25159 D46 -1.44708 -0.00004 -0.00118 -0.00033 -0.00151 -1.44859 D47 0.63424 0.00001 0.00058 -0.00028 0.00030 0.63454 D48 -0.56081 -0.00002 -0.00165 0.00000 -0.00165 -0.56247 D49 0.57909 -0.00004 -0.00072 -0.00083 -0.00155 0.57754 D50 -0.62122 0.00000 0.00028 -0.00011 0.00018 -0.62104 D51 -0.25959 -0.00002 0.00100 -0.00079 0.00020 -0.25938 D52 -1.45990 0.00001 0.00200 -0.00007 0.00193 -1.45797 D53 -1.18236 0.00003 0.01105 -0.00069 0.01039 -1.17198 D54 0.12328 0.00005 0.00258 0.00048 0.00305 0.12633 D55 -0.46787 -0.00003 0.01140 -0.00157 0.00986 -0.45800 D56 0.83778 0.00000 0.00293 -0.00040 0.00252 0.84030 D57 1.98375 -0.00005 0.00130 -0.00180 -0.00050 1.98326 D58 1.26982 -0.00005 0.00395 -0.00208 0.00187 1.27169 D59 0.73100 0.00002 -0.00131 0.00057 -0.00073 0.73027 D60 0.01707 0.00002 0.00134 0.00029 0.00164 0.01871 D61 0.25493 0.00001 -0.00092 0.00062 -0.00029 0.25464 D62 1.29433 0.00002 -0.00002 0.00054 0.00052 1.29485 D63 -0.85250 0.00001 -0.00230 0.00059 -0.00169 -0.85419 D64 0.18690 0.00001 -0.00140 0.00051 -0.00088 0.18602 D65 -0.97190 -0.00005 -0.00175 -0.00258 -0.00433 -0.97623 D66 -0.15614 -0.00002 -0.00126 -0.00234 -0.00360 -0.15974 D67 0.06265 -0.00002 -0.00215 0.00011 -0.00206 0.06059 D68 0.87841 0.00002 -0.00166 0.00035 -0.00132 0.87709 D69 2.37727 -0.00002 0.00264 -0.00151 0.00113 2.37840 D70 0.60732 -0.00004 -0.00093 -0.00119 -0.00212 0.60520 D71 0.58830 -0.00003 0.00304 -0.00098 0.00205 0.59035 D72 -1.18165 -0.00005 -0.00053 -0.00067 -0.00120 -1.18285 D73 -0.56919 -0.00001 -0.00306 0.00015 -0.00290 -0.57209 D74 0.66558 0.00001 -0.00410 0.00028 -0.00382 0.66176 D75 -1.43664 -0.00005 -0.00364 -0.00026 -0.00389 -1.44053 D76 -0.20187 -0.00003 -0.00468 -0.00013 -0.00480 -0.20668 D77 -0.89298 0.00002 0.00436 -0.00002 0.00434 -0.88864 D78 0.17092 -0.00003 0.00037 -0.00014 0.00023 0.17115 D79 0.20266 0.00003 0.00460 0.00015 0.00474 0.20741 D80 1.26657 -0.00002 0.00061 0.00002 0.00063 1.26720 D81 1.27902 0.00005 0.00264 0.00049 0.00314 1.28216 D82 0.19643 0.00000 0.00117 -0.00003 0.00114 0.19757 D83 0.20166 0.00003 0.00471 0.00018 0.00488 0.20655 D84 -0.88093 -0.00002 0.00324 -0.00035 0.00288 -0.87805 D85 -0.60287 0.00002 -0.00109 0.00046 -0.00064 -0.60351 D86 0.63600 -0.00004 -0.00497 -0.00028 -0.00524 0.63075 D87 -1.43883 0.00003 -0.00056 0.00066 0.00010 -1.43873 D88 -0.19997 -0.00002 -0.00444 -0.00008 -0.00450 -0.20446 D89 -2.10750 0.00000 0.00015 0.00050 0.00065 -2.10685 D90 0.11620 0.00003 0.00084 0.00000 0.00084 0.11704 D91 -1.39058 -0.00001 -0.00139 0.00063 -0.00077 -1.39135 D92 0.83312 0.00002 -0.00070 0.00012 -0.00058 0.83254 D93 0.43614 0.00002 -0.00595 0.00195 -0.00398 0.43216 D94 -0.25268 -0.00006 -0.00471 -0.00068 -0.00538 -0.25806 D95 -0.45704 0.00008 -0.00020 0.00257 0.00235 -0.45469 D96 -1.14586 0.00001 0.00103 -0.00007 0.00095 -1.14491 D97 -3.13242 0.00000 0.00090 0.00005 0.00094 -3.13148 D98 0.00823 0.00000 0.00086 0.00005 0.00091 0.00914 D99 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D100 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14071 D101 3.13238 0.00000 -0.00095 -0.00005 -0.00100 3.13138 D102 -0.00875 0.00000 -0.00097 -0.00003 -0.00100 -0.00975 D103 -0.00020 0.00000 -0.00005 0.00001 -0.00004 -0.00024 D104 -3.14133 0.00000 -0.00008 0.00003 -0.00004 -3.14137 D105 0.00004 0.00000 0.00005 -0.00002 0.00003 0.00007 D106 3.14154 0.00000 0.00006 -0.00001 0.00006 -3.14159 D107 -3.14057 0.00000 0.00008 -0.00002 0.00006 -3.14050 D108 0.00093 0.00000 0.00010 -0.00001 0.00009 0.00103 D109 0.00020 0.00000 0.00005 -0.00001 0.00003 0.00023 D110 -3.14144 0.00000 0.00004 -0.00003 0.00001 -3.14143 D111 3.14131 0.00000 0.00007 -0.00004 0.00003 3.14134 D112 -0.00033 0.00000 0.00006 -0.00006 0.00001 -0.00032 D113 -0.00004 0.00000 -0.00006 0.00001 -0.00004 -0.00008 D114 3.14139 0.00000 -0.00011 0.00000 -0.00011 3.14128 D115 -3.14153 0.00000 -0.00007 0.00000 -0.00007 3.14158 D116 -0.00011 0.00000 -0.00013 -0.00001 -0.00014 -0.00025 D117 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00006 D118 -3.14150 0.00000 0.00007 0.00001 0.00008 -3.14142 D119 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D120 0.00013 0.00000 0.00008 0.00003 0.00010 0.00024 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014483 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-8.593510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:00:58 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.716250 -0.220000 -0.064387 2 29 0 -0.950756 0.029204 6.410931 3 29 0 2.279459 0.129738 4.020948 4 29 0 -1.934682 -0.202753 4.180589 5 29 0 0.262431 -1.310163 4.273373 6 29 0 1.499713 -1.313209 2.031373 7 29 0 -0.855373 -0.711954 2.008952 8 29 0 -1.400659 1.670805 2.515862 9 29 0 0.970922 1.078933 2.080038 10 29 0 0.103991 1.242493 4.503258 11 7 0 0.350148 -0.124399 -2.074954 12 6 0 1.374663 -0.117741 -2.971456 13 6 0 -0.928260 -0.054207 -2.538900 14 6 0 1.158084 -0.040967 -4.355995 15 1 0 2.376899 -0.174385 -2.557769 16 6 0 -1.224142 0.024945 -3.908722 17 1 0 -1.713889 -0.062152 -1.789870 18 6 0 -0.163932 0.031777 -4.835013 19 1 0 2.004960 -0.038553 -5.034895 20 1 0 -2.258076 0.079405 -4.234503 21 1 0 -0.362441 0.092380 -5.901454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.691095 0.000000 3 Cu 4.388155 4.019504 0.000000 4 Cu 5.004754 2.448742 4.230250 0.000000 5 Cu 4.495617 2.799085 2.491071 2.462168 0.000000 6 Cu 2.490207 5.194940 2.578471 4.200870 2.560750 7 Cu 2.647783 4.464956 3.818867 2.477943 2.595177 8 Cu 3.835900 4.250745 4.264205 2.562561 3.839386 9 Cu 2.520048 4.852979 2.525939 3.807567 3.319708 10 Cu 4.834990 2.494750 2.490684 2.519730 2.567879 11 N 2.045862 8.586395 6.398973 6.660210 6.458714 12 C 2.982451 9.667386 7.055042 7.881037 7.426068 13 C 2.975755 8.950248 7.304444 6.796064 7.028673 14 C 4.318005 10.971728 8.453390 9.081004 8.768070 15 H 2.996129 9.568297 6.586464 7.999750 7.240544 16 C 4.313239 10.323274 8.669825 8.123649 8.422535 17 H 2.984591 8.236738 7.053315 5.976194 6.498176 18 C 4.857673 11.273436 9.187373 9.190846 9.216577 19 H 5.138059 11.821496 9.061566 10.023616 9.554960 20 H 5.130899 10.725524 9.420416 8.426029 8.981526 21 H 5.944115 12.326594 10.268159 10.208165 10.290029 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430729 0.000000 8 Cu 4.189419 2.496364 0.000000 9 Cu 2.450374 2.558845 2.482872 0.000000 10 Cu 3.819669 3.310862 2.529262 2.578821 0.000000 11 N 4.426815 4.298463 5.231030 4.370049 6.723233 12 C 5.145200 5.489136 6.404058 5.206979 7.702999 13 C 5.326118 4.595748 5.361851 5.121083 7.234568 14 C 6.521792 6.709454 7.529923 6.535421 9.013587 15 H 4.809012 5.620632 6.589112 5.005680 7.551937 16 C 6.670440 5.974770 6.634402 6.464863 8.602777 17 H 5.147259 3.948460 4.651944 4.846285 6.679091 18 C 7.191937 6.918894 7.632252 7.085363 9.420241 19 H 7.198067 7.632218 8.457782 7.276008 9.809747 20 H 7.437846 6.447833 6.988214 7.162326 9.125821 21 H 8.268799 7.966458 8.626733 8.152016 10.478471 11 12 13 14 15 11 N 0.000000 12 C 1.361393 0.000000 13 C 1.361800 2.344055 0.000000 14 C 2.421336 1.403477 2.766738 0.000000 15 H 2.084065 1.085736 3.307396 2.176448 0.000000 16 C 2.421446 2.766335 1.403646 2.424747 3.851272 17 H 2.084561 3.307323 1.085506 3.851450 4.163749 18 C 2.811867 2.421255 2.421513 1.408004 3.418211 19 H 3.392200 2.159010 3.851495 1.085408 2.508574 20 H 3.392348 3.851097 2.159012 3.420438 4.935467 21 H 3.898317 3.412706 3.412976 2.172146 4.330747 16 17 18 19 20 16 C 0.000000 17 H 2.176459 0.000000 18 C 1.407873 3.418199 0.000000 19 H 3.420438 4.935644 2.179218 0.000000 20 H 1.085412 2.508467 2.179064 4.339126 0.000000 21 H 2.172109 4.330752 1.086450 2.524411 2.524347 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3021587 0.0892249 0.0812484 Leave Link 202 at Wed Jul 30 07:01:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.5803374232 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:01:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26054. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 07:01:39 2008, MaxMem= 1009254400 cpu: 24.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:01:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 07:02:03 2008, MaxMem= 1009254400 cpu: 7.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08218364261 DIIS: error= 2.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08218364261 IErMin= 1 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=2.06D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.90D-05 CP: 1.00D+00 E= -2210.08220425490 Delta-E= -0.000020612294 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08220425490 IErMin= 2 ErrMin= 4.62D-05 ErrMax= 4.62D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00 0.892D+00 Coeff: 0.108D+00 0.892D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=8.14D-04 DE=-2.06D-05 OVMax= 4.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 1.01D+00 E= -2210.08220127519 Delta-E= 0.000002979715 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08220425490 IErMin= 2 ErrMin= 4.62D-05 ErrMax= 9.20D-05 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.688D+00 0.336D+00 Coeff: -0.245D-01 0.688D+00 0.336D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=5.28D-04 DE= 2.98D-06 OVMax= 3.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.91D-06 CP: 1.00D+00 1.04D+00 3.53D-01 E= -2210.08220543049 Delta-E= -0.000004155307 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08220543049 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.408D+00 0.221D+00 0.390D+00 Coeff: -0.185D-01 0.408D+00 0.221D+00 0.390D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=6.22D-05 DE=-4.16D-06 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.05D+00 3.82D-01 6.77D-01 E= -2210.08220554806 Delta-E= -0.000000117564 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08220554806 IErMin= 5 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-02 0.132D+00 0.807D-01 0.269D+00 0.526D+00 Coeff: -0.715D-02 0.132D+00 0.807D-01 0.269D+00 0.526D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.64D-05 DE=-1.18D-07 OVMax= 4.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.05D+00 3.91D-01 6.81D-01 6.91D-01 E= -2210.08220555927 Delta-E= -0.000000011214 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08220555927 IErMin= 6 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-03-0.338D-02 0.621D-02 0.126D+00 0.420D+00 0.452D+00 Coeff: -0.829D-03-0.338D-02 0.621D-02 0.126D+00 0.420D+00 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=1.51D-05 DE=-1.12D-08 OVMax= 2.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.05D+00 3.89D-01 6.98D-01 7.85D-01 CP: 7.62D-01 E= -2210.08220556366 Delta-E= -0.000000004386 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08220556366 IErMin= 7 ErrMin= 7.78D-07 ErrMax= 7.78D-07 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.195D-01-0.717D-02 0.441D-01 0.209D+00 0.285D+00 Coeff-Com: 0.489D+00 Coeff: 0.390D-03-0.195D-01-0.717D-02 0.441D-01 0.209D+00 0.285D+00 Coeff: 0.489D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=6.05D-06 DE=-4.39D-09 OVMax= 1.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.05D+00 3.89D-01 7.23D-01 7.95D-01 CP: 7.41D-01 7.44D-01 E= -2210.08220556403 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08220556403 IErMin= 8 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.150D-01-0.661D-02 0.139D-01 0.937D-01 0.136D+00 Coeff-Com: 0.374D+00 0.404D+00 Coeff: 0.453D-03-0.150D-01-0.661D-02 0.139D-01 0.937D-01 0.136D+00 Coeff: 0.374D+00 0.404D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.37D-06 DE=-3.72D-10 OVMax= 7.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.05D+00 3.90D-01 7.25D-01 8.11D-01 CP: 7.32D-01 7.74D-01 6.03D-01 E= -2210.08220556422 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08220556422 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.576D-02-0.293D-02-0.583D-03 0.174D-01 0.321D-01 Coeff-Com: 0.133D+00 0.244D+00 0.582D+00 Coeff: 0.225D-03-0.576D-02-0.293D-02-0.583D-03 0.174D-01 0.321D-01 Coeff: 0.133D+00 0.244D+00 0.582D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=9.76D-07 DE=-1.93D-10 OVMax= 3.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.05D+00 3.90D-01 7.27D-01 8.14D-01 CP: 7.43D-01 7.79D-01 6.92D-01 9.48D-01 E= -2210.08220556423 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08220556423 IErMin=10 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.347D-03-0.407D-03-0.334D-02-0.104D-01-0.114D-01 Coeff-Com: -0.191D-02 0.783D-01 0.436D+00 0.514D+00 Coeff: 0.455D-04-0.347D-03-0.407D-03-0.334D-02-0.104D-01-0.114D-01 Coeff: -0.191D-02 0.783D-01 0.436D+00 0.514D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.10D-07 DE=-4.55D-12 OVMax= 2.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.05D+00 3.90D-01 7.27D-01 8.14D-01 CP: 7.49D-01 7.93D-01 7.23D-01 1.02D+00 8.12D-01 E= -2210.08220556418 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08220556423 IErMin=11 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 4.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.707D-03 0.173D-03-0.235D-02-0.104D-01-0.135D-01 Coeff-Com: -0.234D-01 0.113D-01 0.217D+00 0.402D+00 0.419D+00 Coeff: -0.339D-05 0.707D-03 0.173D-03-0.235D-02-0.104D-01-0.135D-01 Coeff: -0.234D-01 0.113D-01 0.217D+00 0.402D+00 0.419D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.10D-07 DE= 4.73D-11 OVMax= 9.42D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.05D+00 3.90D-01 7.27D-01 8.14D-01 CP: 7.49D-01 8.01D-01 7.41D-01 1.04D+00 8.88D-01 CP: 6.42D-01 E= -2210.08220556424 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08220556424 IErMin=12 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-05 0.449D-03 0.163D-03-0.786D-03-0.439D-02-0.630D-02 Coeff-Com: -0.124D-01-0.513D-02 0.608D-01 0.157D+00 0.271D+00 0.540D+00 Coeff: -0.762D-05 0.449D-03 0.163D-03-0.786D-03-0.439D-02-0.630D-02 Coeff: -0.124D-01-0.513D-02 0.608D-01 0.157D+00 0.271D+00 0.540D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=1.02D-07 DE=-5.46D-11 OVMax= 5.84D-07 SCF Done: E(RB+HF-LYP) = -2210.08220556 A.U. after 12 cycles Convg = 0.5157D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521059831099D+03 PE=-1.267088386649D+04 EE= 5.296161492406D+03 Leave Link 502 at Wed Jul 30 07:09:35 2008, MaxMem= 1009254400 cpu: 1753.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26054. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 07:09:56 2008, MaxMem= 1009254400 cpu: 41.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:10:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 07:12:40 2008, MaxMem= 1009254400 cpu: 562.0 (Enter /share/apps//g03/l716.exe) Dipole = 5.14773749D-02 1.12727548D-02-3.93524926D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000098574 -0.000088067 -0.000078247 2 29 0.000356598 0.000073659 -0.000098922 3 29 0.000315472 -0.000168967 -0.000051744 4 29 -0.000419714 -0.000090955 -0.000095667 5 29 -0.000109977 -0.000012582 0.000211456 6 29 -0.000186293 0.000304338 0.000173372 7 29 0.000164951 0.000121934 0.000047372 8 29 0.000103215 -0.000107849 -0.000039433 9 29 0.000028351 0.000129663 -0.000149296 10 29 -0.000272999 -0.000141297 0.000183866 11 7 -0.000045704 -0.000009103 0.000070216 12 6 -0.000016646 0.000016566 0.000027911 13 6 -0.000057579 -0.000005816 -0.000268159 14 6 -0.000031322 0.000001268 -0.000032066 15 1 0.000028533 0.000000956 -0.000003030 16 6 -0.000019773 -0.000008298 0.000077781 17 1 -0.000003051 -0.000000850 0.000034428 18 6 0.000079023 -0.000003851 0.000003941 19 1 0.000010545 0.000001842 0.000002363 20 1 -0.000006167 -0.000007574 -0.000004479 21 1 -0.000016036 -0.000005017 -0.000011663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419714 RMS 0.000128618 Leave Link 716 at Wed Jul 30 07:12:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246094 RMS 0.000044891 Search for a local minimum. Step number 62 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 Trust test= 1.42D+00 RLast= 4.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00258 0.00477 0.00716 0.01160 Eigenvalues --- 0.01473 0.02040 0.02058 0.02065 0.02097 Eigenvalues --- 0.02115 0.02143 0.02177 0.02208 0.02359 Eigenvalues --- 0.02908 0.03063 0.03246 0.03881 0.04383 Eigenvalues --- 0.05209 0.05955 0.06259 0.07345 0.07611 Eigenvalues --- 0.07879 0.08054 0.08139 0.09191 0.09287 Eigenvalues --- 0.09546 0.09670 0.10176 0.11199 0.11641 Eigenvalues --- 0.11833 0.12423 0.15828 0.16001 0.16006 Eigenvalues --- 0.16111 0.16140 0.18107 0.22022 0.22829 Eigenvalues --- 0.24670 0.33178 0.33638 0.33968 0.34027 Eigenvalues --- 0.36565 0.41034 0.44232 0.45598 0.45975 Eigenvalues --- 0.54699 0.753491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.73126809D-06. Quartic linear search produced a step of 0.73394. Iteration 1 RMS(Cart)= 0.00335695 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70581 0.00001 -0.00336 0.00136 -0.00198 4.70383 R2 5.00358 0.00006 0.00002 -0.00089 -0.00088 5.00271 R3 7.24880 0.00002 0.00880 -0.00249 0.00630 7.25510 R4 4.76220 0.00005 -0.00162 0.00098 -0.00063 4.76158 R5 3.86612 0.00011 -0.00125 0.00038 -0.00087 3.86525 R6 7.59576 -0.00003 -0.00188 -0.00501 -0.00689 7.58887 R7 4.62745 0.00012 -0.00112 0.00565 0.00453 4.63199 R8 5.28950 -0.00013 -0.00254 -0.00531 -0.00785 5.28165 R9 4.71439 -0.00014 -0.00040 -0.00549 -0.00589 4.70851 R10 4.70744 0.00006 0.00101 0.00148 0.00247 4.70992 R11 4.87260 -0.00008 -0.00661 -0.00143 -0.00804 4.86456 R12 4.77333 0.00013 0.00246 0.00177 0.00423 4.77757 R13 4.70671 0.00013 0.00112 0.00168 0.00279 4.70950 R14 4.65282 0.00008 -0.00356 0.00145 -0.00211 4.65072 R15 4.68263 0.00004 0.00211 -0.00026 0.00186 4.68449 R16 4.84254 0.00005 0.00170 -0.00019 0.00151 4.84405 R17 4.76160 0.00005 -0.00219 0.00234 0.00016 4.76176 R18 4.83912 0.00000 -0.00445 0.00032 -0.00412 4.83500 R19 4.90417 0.00005 0.00136 0.00168 0.00301 4.90718 R20 4.59341 -0.00010 -0.00351 -0.00174 -0.00526 4.58815 R21 4.63054 -0.00010 0.00001 -0.00112 -0.00110 4.62943 R22 4.71745 -0.00011 0.00073 -0.00109 -0.00037 4.71708 R23 4.69195 -0.00002 -0.00011 -0.00198 -0.00209 4.68986 R24 4.77961 0.00000 -0.00530 0.00159 -0.00372 4.77589 R25 4.87326 0.00007 0.00301 0.00066 0.00367 4.87694 R26 2.57266 0.00002 0.00095 0.00002 0.00097 2.57363 R27 2.57343 0.00011 0.00075 0.00013 0.00088 2.57430 R28 2.65219 0.00002 -0.00040 0.00003 -0.00037 2.65181 R29 2.05174 0.00003 -0.00023 0.00003 -0.00019 2.05155 R30 2.65251 -0.00005 -0.00035 -0.00008 -0.00043 2.65208 R31 2.05131 0.00003 -0.00024 0.00003 -0.00021 2.05110 R32 2.66074 -0.00004 0.00014 -0.00006 0.00008 2.66083 R33 2.05112 0.00001 -0.00006 0.00001 -0.00005 2.05108 R34 2.66049 0.00003 0.00015 0.00006 0.00020 2.66070 R35 2.05113 0.00001 -0.00006 0.00001 -0.00006 2.05108 R36 2.05309 0.00001 -0.00024 0.00001 -0.00023 2.05286 A1 1.39379 -0.00005 -0.00195 -0.00050 -0.00245 1.39133 A2 2.69959 0.00002 0.00135 0.00044 0.00179 2.70138 A3 1.03494 -0.00002 -0.00008 0.00001 -0.00008 1.03486 A4 2.30771 0.00002 -0.00103 0.00172 0.00070 2.30841 A5 2.14036 0.00003 0.00009 0.00091 0.00100 2.14136 A6 2.55038 0.00001 -0.00150 -0.00034 -0.00185 2.54853 A7 1.35279 0.00005 -0.00010 0.00149 0.00139 1.35417 A8 1.00690 0.00000 0.00052 0.00081 0.00133 1.00822 A9 1.77397 -0.00002 -0.00047 -0.00016 -0.00064 1.77333 A10 1.62078 -0.00001 0.00090 -0.00017 0.00073 1.62151 A11 1.44609 -0.00001 0.00103 -0.00023 0.00079 1.44688 A12 1.08308 -0.00005 -0.00011 -0.00081 -0.00092 1.08216 A13 1.70651 -0.00006 -0.00051 -0.00079 -0.00130 1.70522 A14 2.26878 -0.00008 0.00008 -0.00249 -0.00242 2.26636 A15 2.02495 -0.00005 -0.00093 -0.00158 -0.00251 2.02244 A16 1.73895 -0.00004 0.00032 -0.00041 -0.00009 1.73886 A17 1.08282 -0.00004 0.00089 -0.00089 -0.00001 1.08281 A18 1.44817 -0.00004 -0.00059 -0.00017 -0.00077 1.44740 A19 2.64370 -0.00003 -0.00075 -0.00085 -0.00161 2.64210 A20 1.94911 0.00002 0.00073 0.00108 0.00181 1.95092 A21 2.04737 0.00005 -0.00009 0.00077 0.00068 2.04805 A22 1.69824 -0.00001 -0.00145 -0.00025 -0.00170 1.69654 A23 1.98089 -0.00003 0.00024 -0.00101 -0.00077 1.98012 A24 2.09308 0.00007 0.00103 0.00083 0.00186 2.09494 A25 2.19482 0.00006 0.00272 0.00045 0.00316 2.19799 A26 1.73320 0.00006 0.00161 0.00130 0.00291 1.73611 A27 1.44767 0.00005 0.00253 0.00051 0.00304 1.45071 A28 1.10361 0.00002 0.00019 0.00039 0.00057 1.10417 A29 2.70597 0.00005 0.00158 0.00036 0.00193 2.70790 A30 2.06056 0.00002 -0.00086 0.00071 -0.00015 2.06041 A31 2.05416 0.00002 -0.00204 0.00023 -0.00180 2.05235 A32 1.70815 0.00000 -0.00062 -0.00024 -0.00086 1.70729 A33 2.03293 -0.00001 -0.00010 -0.00047 -0.00057 2.03236 A34 1.76359 0.00003 -0.00138 0.00042 -0.00095 1.76263 A35 1.68783 0.00002 -0.00110 0.00062 -0.00049 1.68735 A36 1.71004 0.00005 0.00071 0.00073 0.00144 1.71148 A37 1.07944 0.00001 -0.00035 0.00040 0.00004 1.07949 A38 1.43839 -0.00001 0.00025 0.00013 0.00037 1.43875 A39 2.10891 -0.00002 -0.00294 -0.00020 -0.00314 2.10577 A40 2.49530 -0.00003 -0.00080 -0.00025 -0.00107 2.49423 A41 2.03703 0.00000 -0.00197 0.00062 -0.00136 2.03567 A42 2.02899 -0.00004 -0.00102 -0.00037 -0.00140 2.02759 A43 1.72453 -0.00005 -0.00264 -0.00065 -0.00329 1.72124 A44 2.01717 0.00005 0.00119 0.00155 0.00274 2.01991 A45 2.54958 0.00005 0.00060 0.00047 0.00106 2.55064 A46 2.01046 0.00004 -0.00059 0.00038 -0.00020 2.01026 A47 2.02986 -0.00001 0.00028 -0.00057 -0.00029 2.02957 A48 1.68634 0.00002 0.00087 -0.00049 0.00038 1.68672 A49 2.10915 -0.00017 -0.00238 -0.00080 -0.00318 2.10596 A50 2.10042 0.00025 0.00257 0.00093 0.00350 2.10392 A51 2.07358 -0.00007 -0.00019 -0.00013 -0.00032 2.07325 A52 2.13385 0.00004 -0.00014 0.00008 -0.00006 2.13379 A53 2.03031 0.00000 -0.00069 0.00001 -0.00068 2.02963 A54 2.11903 -0.00003 0.00083 -0.00009 0.00074 2.11977 A55 2.13326 0.00003 -0.00011 0.00006 -0.00005 2.13321 A56 2.03081 -0.00004 -0.00070 -0.00013 -0.00084 2.02998 A57 2.11911 0.00001 0.00081 0.00007 0.00088 2.12000 A58 2.07526 0.00000 0.00030 0.00000 0.00030 2.07556 A59 2.09066 -0.00001 -0.00013 -0.00005 -0.00018 2.09048 A60 2.11727 0.00001 -0.00017 0.00005 -0.00012 2.11715 A61 2.07558 0.00000 0.00029 0.00001 0.00031 2.07588 A62 2.09040 0.00000 -0.00015 0.00001 -0.00014 2.09026 A63 2.11721 0.00000 -0.00014 -0.00002 -0.00016 2.11704 A64 2.07485 0.00000 -0.00016 -0.00002 -0.00018 2.07467 A65 2.10410 0.00001 0.00008 0.00007 0.00015 2.10425 A66 2.10423 -0.00001 0.00007 -0.00005 0.00002 2.10426 D1 -0.88521 -0.00006 -0.00219 -0.00076 -0.00296 -0.88817 D2 0.33943 0.00003 0.00125 0.00048 0.00175 0.34118 D3 2.70117 -0.00006 0.00080 -0.00448 -0.00368 2.69748 D4 -2.35737 0.00003 0.00425 -0.00324 0.00102 -2.35635 D5 0.31685 0.00003 -0.00799 0.00219 -0.00582 0.31103 D6 -0.97303 -0.00002 -0.00316 0.00035 -0.00282 -0.97585 D7 -2.12509 0.00002 -0.00573 0.00238 -0.00336 -2.12845 D8 2.86821 -0.00003 -0.00090 0.00054 -0.00035 2.86786 D9 -0.65125 -0.00003 0.00030 -0.00099 -0.00069 -0.65194 D10 0.39531 -0.00002 -0.00002 -0.00048 -0.00050 0.39481 D11 2.27002 -0.00003 -0.00049 0.00084 0.00035 2.27037 D12 -2.96661 -0.00002 -0.00081 0.00135 0.00055 -2.96606 D13 1.43174 0.00001 0.00042 -0.00002 0.00039 1.43213 D14 0.08498 0.00003 0.00490 0.00009 0.00498 0.08996 D15 -2.73653 0.00003 -0.00187 0.00304 0.00117 -2.73535 D16 2.19990 0.00005 0.00261 0.00315 0.00576 2.20566 D17 -1.16831 -0.00001 -0.00405 0.00329 -0.00076 -1.16907 D18 1.98346 -0.00001 -0.00335 0.00335 0.00001 1.98346 D19 -2.90909 -0.00001 -0.00212 -0.00008 -0.00221 -2.91130 D20 0.24268 -0.00001 -0.00142 -0.00002 -0.00144 0.24124 D21 2.50027 0.00000 -0.00057 -0.00097 -0.00153 2.49874 D22 -0.63114 0.00000 0.00014 -0.00091 -0.00077 -0.63191 D23 1.68830 -0.00002 0.00134 -0.00249 -0.00116 1.68714 D24 -1.44312 -0.00002 0.00204 -0.00243 -0.00039 -1.44351 D25 -0.51191 0.00005 -0.00002 0.00060 0.00058 -0.51132 D26 0.48730 0.00002 0.00073 0.00028 0.00101 0.48830 D27 0.23760 -0.00006 -0.00139 -0.00075 -0.00213 0.23547 D28 -0.99579 0.00004 -0.00037 0.00122 0.00085 -0.99494 D29 -0.01349 0.00004 0.00283 0.00247 0.00528 -0.00821 D30 -1.03673 0.00005 0.00201 0.00122 0.00323 -1.03350 D31 1.53085 0.00000 0.00031 -0.00096 -0.00065 1.53020 D32 0.30327 -0.00005 -0.00173 -0.00183 -0.00357 0.29971 D33 -0.81738 0.00004 0.00004 0.00161 0.00165 -0.81573 D34 0.20085 0.00002 0.00011 0.00085 0.00097 0.20181 D35 0.26244 0.00002 -0.00020 0.00130 0.00111 0.26355 D36 1.28067 0.00000 -0.00013 0.00055 0.00042 1.28109 D37 1.75790 0.00004 0.00362 0.00038 0.00401 1.76191 D38 0.59659 -0.00002 0.00170 -0.00007 0.00164 0.59823 D39 1.11828 0.00006 0.00335 0.00072 0.00407 1.12235 D40 -0.04303 0.00000 0.00143 0.00027 0.00170 -0.04133 D41 -2.03800 -0.00001 -0.00018 -0.00035 -0.00054 -2.03853 D42 0.09075 -0.00004 0.00001 -0.00079 -0.00077 0.08998 D43 -1.29771 -0.00003 -0.00038 -0.00061 -0.00100 -1.29871 D44 0.83103 -0.00006 -0.00018 -0.00104 -0.00122 0.82980 D45 -0.25159 -0.00002 0.00033 -0.00115 -0.00082 -0.25241 D46 -1.44859 -0.00004 -0.00111 -0.00049 -0.00160 -1.45019 D47 0.63454 0.00001 0.00022 -0.00090 -0.00068 0.63386 D48 -0.56247 -0.00001 -0.00121 -0.00024 -0.00145 -0.56392 D49 0.57754 -0.00003 -0.00114 -0.00137 -0.00251 0.57503 D50 -0.62104 -0.00001 0.00013 -0.00053 -0.00040 -0.62144 D51 -0.25938 -0.00002 0.00015 -0.00126 -0.00112 -0.26050 D52 -1.45797 0.00000 0.00142 -0.00042 0.00099 -1.45697 D53 -1.17198 0.00001 0.00762 -0.00133 0.00631 -1.16567 D54 0.12633 0.00005 0.00224 0.00060 0.00282 0.12915 D55 -0.45800 -0.00005 0.00724 -0.00274 0.00451 -0.45349 D56 0.84030 -0.00001 0.00185 -0.00081 0.00103 0.84133 D57 1.98326 -0.00005 -0.00036 -0.00164 -0.00200 1.98126 D58 1.27169 -0.00007 0.00138 -0.00230 -0.00091 1.27078 D59 0.73027 0.00003 -0.00054 0.00130 0.00077 0.73104 D60 0.01871 0.00002 0.00120 0.00065 0.00186 0.02057 D61 0.25464 0.00002 -0.00021 0.00117 0.00096 0.25560 D62 1.29485 0.00003 0.00038 0.00105 0.00144 1.29629 D63 -0.85419 0.00000 -0.00124 0.00089 -0.00034 -0.85454 D64 0.18602 0.00002 -0.00065 0.00077 0.00013 0.18615 D65 -0.97623 -0.00006 -0.00318 -0.00265 -0.00583 -0.98206 D66 -0.15974 -0.00002 -0.00264 -0.00215 -0.00479 -0.16452 D67 0.06059 -0.00001 -0.00151 0.00001 -0.00151 0.05909 D68 0.87709 0.00003 -0.00097 0.00051 -0.00046 0.87663 D69 2.37840 0.00000 0.00083 -0.00146 -0.00064 2.37776 D70 0.60520 -0.00003 -0.00156 -0.00114 -0.00270 0.60250 D71 0.59035 -0.00001 0.00150 -0.00095 0.00055 0.59090 D72 -1.18285 -0.00004 -0.00088 -0.00063 -0.00151 -1.18437 D73 -0.57209 -0.00001 -0.00213 0.00003 -0.00211 -0.57420 D74 0.66176 0.00002 -0.00280 0.00008 -0.00272 0.65904 D75 -1.44053 -0.00004 -0.00285 -0.00015 -0.00300 -1.44353 D76 -0.20668 -0.00002 -0.00352 -0.00010 -0.00362 -0.21029 D77 -0.88864 0.00000 0.00319 -0.00030 0.00289 -0.88575 D78 0.17115 -0.00002 0.00017 0.00002 0.00019 0.17135 D79 0.20741 0.00001 0.00348 0.00015 0.00362 0.21103 D80 1.26720 -0.00002 0.00046 0.00046 0.00093 1.26813 D81 1.28216 0.00002 0.00230 0.00012 0.00243 1.28459 D82 0.19757 -0.00001 0.00083 -0.00010 0.00074 0.19830 D83 0.20655 0.00001 0.00358 0.00013 0.00372 0.21026 D84 -0.87805 -0.00001 0.00211 -0.00008 0.00203 -0.87603 D85 -0.60351 0.00002 -0.00047 0.00010 -0.00038 -0.60389 D86 0.63075 -0.00002 -0.00385 -0.00035 -0.00420 0.62655 D87 -1.43873 0.00003 0.00008 0.00034 0.00042 -1.43831 D88 -0.20446 -0.00001 -0.00330 -0.00011 -0.00340 -0.20786 D89 -2.10685 -0.00001 0.00048 0.00043 0.00091 -2.10594 D90 0.11704 0.00002 0.00062 0.00038 0.00099 0.11803 D91 -1.39135 -0.00001 -0.00056 0.00046 -0.00011 -1.39146 D92 0.83254 0.00002 -0.00043 0.00041 -0.00002 0.83252 D93 0.43216 0.00003 -0.00292 0.00153 -0.00139 0.43077 D94 -0.25806 -0.00005 -0.00395 -0.00081 -0.00475 -0.26281 D95 -0.45469 0.00006 0.00172 0.00169 0.00341 -0.45128 D96 -1.14491 -0.00001 0.00070 -0.00065 0.00004 -1.14487 D97 -3.13148 0.00000 0.00069 0.00006 0.00075 -3.13073 D98 0.00914 0.00000 0.00067 0.00005 0.00071 0.00985 D99 0.00009 0.00000 0.00001 0.00001 0.00002 0.00010 D100 3.14071 0.00000 -0.00001 0.00000 -0.00002 3.14069 D101 3.13138 0.00000 -0.00073 -0.00002 -0.00076 3.13062 D102 -0.00975 0.00000 -0.00073 -0.00002 -0.00075 -0.01051 D103 -0.00024 0.00000 -0.00003 0.00004 0.00001 -0.00023 D104 -3.14137 0.00000 -0.00003 0.00004 0.00001 -3.14136 D105 0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00005 D106 -3.14159 0.00000 0.00004 -0.00003 0.00001 -3.14158 D107 -3.14050 0.00000 0.00005 -0.00003 0.00002 -3.14048 D108 0.00103 0.00000 0.00007 -0.00002 0.00005 0.00107 D109 0.00023 0.00000 0.00002 -0.00005 -0.00003 0.00020 D110 -3.14143 0.00000 0.00001 -0.00005 -0.00004 -3.14147 D111 3.14134 0.00000 0.00002 -0.00006 -0.00003 3.14130 D112 -0.00032 0.00000 0.00001 -0.00005 -0.00005 -0.00037 D113 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00008 D114 3.14128 0.00000 -0.00008 0.00005 -0.00004 3.14124 D115 3.14158 0.00000 -0.00005 0.00002 -0.00003 3.14155 D116 -0.00025 0.00000 -0.00010 0.00004 -0.00007 -0.00031 D117 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D118 -3.14142 0.00000 0.00006 0.00000 0.00006 -3.14136 D119 -3.14159 0.00000 0.00003 0.00001 0.00004 -3.14155 D120 0.00024 0.00000 0.00008 -0.00001 0.00007 0.00031 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.022916 0.001800 NO RMS Displacement 0.003356 0.001200 NO Predicted change in Energy=-6.559019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:13:06 2008, MaxMem= 1009254400 cpu: 11.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.712182 -0.221331 -0.064741 2 29 0 -0.938630 0.028444 6.413506 3 29 0 2.281316 0.129275 4.015824 4 29 0 -1.933409 -0.204177 4.185414 5 29 0 0.263248 -1.310305 4.274611 6 29 0 1.495041 -1.310550 2.032076 7 29 0 -0.857407 -0.710200 2.010275 8 29 0 -1.401621 1.671709 2.521364 9 29 0 0.967583 1.081363 2.076925 10 29 0 0.105417 1.241882 4.504115 11 7 0 0.345303 -0.125656 -2.074696 12 6 0 1.372694 -0.118369 -2.968681 13 6 0 -0.932097 -0.055215 -2.542722 14 6 0 1.159908 -0.040732 -4.353559 15 1 0 2.373401 -0.175211 -2.551601 16 6 0 -1.223622 0.024742 -3.913198 17 1 0 -1.719342 -0.063698 -1.795555 18 6 0 -0.160702 0.032239 -4.836537 19 1 0 2.008728 -0.037858 -5.029985 20 1 0 -2.256548 0.079311 -4.242044 21 1 0 -0.356133 0.093535 -5.903383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.689936 0.000000 3 Cu 4.385899 4.015856 0.000000 4 Cu 5.006322 2.451141 4.231295 0.000000 5 Cu 4.496374 2.794930 2.492380 2.461053 0.000000 6 Cu 2.489158 5.187735 2.574214 4.197046 2.558570 7 Cu 2.647318 4.465494 3.818184 2.478925 2.596770 8 Cu 3.839232 4.250112 4.263395 2.563359 3.839020 9 Cu 2.519717 4.852651 2.528180 3.809737 3.323551 10 Cu 4.835659 2.491634 2.492160 2.519815 2.567342 11 N 2.045403 8.586140 6.395902 6.662407 6.459398 12 C 2.979890 9.663809 7.047710 7.881545 7.424073 13 C 2.978530 8.956621 7.305791 6.803869 7.034212 14 C 4.315905 10.969883 8.445888 9.083467 8.767048 15 H 2.991028 9.559507 6.575124 7.996051 7.234525 16 C 4.314917 10.330636 8.669769 8.132878 8.428128 17 H 2.988791 8.246617 7.057948 5.986447 6.506275 18 C 4.857598 11.276908 9.183527 9.197499 9.219283 19 H 5.135011 11.817140 9.051458 10.024554 9.552033 20 H 5.133576 10.736863 9.422690 8.438414 8.989650 21 H 5.943919 12.330827 10.263921 10.215686 10.293005 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.427943 0.000000 8 Cu 4.186159 2.496171 0.000000 9 Cu 2.449790 2.558267 2.481766 0.000000 10 Cu 3.815356 3.310120 2.527295 2.580765 0.000000 11 N 4.426222 4.298278 5.235077 4.368076 6.723724 12 C 5.142356 5.487587 6.406387 5.202077 7.700581 13 C 5.328756 4.600475 5.371004 5.122669 7.239945 14 C 6.519286 6.709406 7.533820 6.530483 9.011961 15 H 4.803187 5.615608 6.587631 4.997855 7.545531 16 C 6.672361 5.980115 6.644378 6.465245 8.608073 17 H 5.151471 3.955406 4.663515 4.850447 6.687311 18 C 7.191829 6.922099 7.639794 7.083054 9.422412 19 H 7.194187 7.630992 8.460258 7.269443 9.806089 20 H 7.441150 6.455417 7.000736 7.164391 9.133769 21 H 8.268603 7.970147 8.634815 8.149438 10.480827 11 12 13 14 15 11 N 0.000000 12 C 1.361908 0.000000 13 C 1.362263 2.344673 0.000000 14 C 2.421572 1.403280 2.766916 0.000000 15 H 2.084005 1.085634 3.307687 2.176627 0.000000 16 C 2.421618 2.766487 1.403418 2.424751 3.851298 17 H 2.084350 3.307551 1.085396 3.851491 4.163482 18 C 2.812248 2.421337 2.421629 1.408049 3.418428 19 H 3.392407 2.158703 3.851653 1.085383 2.508832 20 H 3.392497 3.851224 2.158695 3.420382 4.935464 21 H 3.898577 3.412656 3.412902 2.172179 4.330938 16 17 18 19 20 16 C 0.000000 17 H 2.176687 0.000000 18 C 1.407981 3.418498 0.000000 19 H 3.420412 4.935657 2.179166 0.000000 20 H 1.085382 2.508854 2.179039 4.339028 0.000000 21 H 2.172120 4.330970 1.086329 2.524412 2.524248 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3025119 0.0891911 0.0812470 Leave Link 202 at Wed Jul 30 07:13:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.9170230889 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:13:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26051. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 07:13:45 2008, MaxMem= 1009254400 cpu: 22.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:13:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.57574195951 Leave Link 401 at Wed Jul 30 07:14:21 2008, MaxMem= 1009254400 cpu: 50.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08218474744 DIIS: error= 3.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08218474744 IErMin= 1 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=1.89D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.14D-05 CP: 1.00D+00 E= -2210.08221357190 Delta-E= -0.000028824466 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08221357190 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-01 0.955D+00 Coeff: 0.451D-01 0.955D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=6.87D-04 DE=-2.88D-05 OVMax= 6.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 1.03D+00 E= -2210.08221048093 Delta-E= 0.000003090976 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08221357190 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 6.27D-05 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.724D+00 0.308D+00 Coeff: -0.325D-01 0.724D+00 0.308D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=4.47D-04 DE= 3.09D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.63D-06 CP: 1.00D+00 1.05D+00 3.28D-01 E= -2210.08221462968 Delta-E= -0.000004148756 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08221462968 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.403D+00 0.194D+00 0.424D+00 Coeff: -0.212D-01 0.403D+00 0.194D+00 0.424D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=5.51D-05 DE=-4.15D-06 OVMax= 1.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.05D+00 3.67D-01 7.29D-01 E= -2210.08221472204 Delta-E= -0.000000092358 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08221472204 IErMin= 5 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.810D-01 0.506D-01 0.279D+00 0.595D+00 Coeff: -0.542D-02 0.810D-01 0.506D-01 0.279D+00 0.595D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.34D-05 DE=-9.24D-08 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.05D+00 3.79D-01 7.62D-01 7.50D-01 E= -2210.08221473259 Delta-E= -0.000000010553 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08221473259 IErMin= 6 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.181D-01 0.429D-03 0.148D+00 0.478D+00 0.392D+00 Coeff: 0.293D-04-0.181D-01 0.429D-03 0.148D+00 0.478D+00 0.392D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.88D-05 DE=-1.06D-08 OVMax= 4.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 1.05D+00 3.78D-01 7.89D-01 8.78D-01 CP: 7.12D-01 E= -2210.08221473857 Delta-E= -0.000000005975 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08221473857 IErMin= 7 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 7.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.247D-01-0.817D-02 0.559D-01 0.234D+00 0.250D+00 Coeff-Com: 0.492D+00 Coeff: 0.844D-03-0.247D-01-0.817D-02 0.559D-01 0.234D+00 0.250D+00 Coeff: 0.492D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.66D-06 DE=-5.98D-09 OVMax= 2.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.05D+00 3.78D-01 8.18D-01 8.84D-01 CP: 7.27D-01 8.24D-01 E= -2210.08221473914 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08221473914 IErMin= 8 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.158D-01-0.656D-02 0.105D-01 0.763D-01 0.968D-01 Coeff-Com: 0.372D+00 0.466D+00 Coeff: 0.696D-03-0.158D-01-0.656D-02 0.105D-01 0.763D-01 0.968D-01 Coeff: 0.372D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.86D-06 DE=-5.73D-10 OVMax= 1.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.05D+00 3.79D-01 8.25D-01 9.03D-01 CP: 7.29D-01 9.08D-01 8.03D-01 E= -2210.08221473941 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08221473941 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.396D-02-0.216D-02-0.913D-02-0.121D-01 0.612D-03 Coeff-Com: 0.104D+00 0.310D+00 0.613D+00 Coeff: 0.246D-03-0.396D-02-0.216D-02-0.913D-02-0.121D-01 0.612D-03 Coeff: 0.104D+00 0.310D+00 0.613D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=1.55D-06 DE=-2.66D-10 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.05D+00 3.80D-01 8.28D-01 9.14D-01 CP: 7.47D-01 9.53D-01 9.58D-01 9.48D-01 E= -2210.08221473948 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08221473948 IErMin=10 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04 0.684D-03-0.425D-04-0.826D-02-0.251D-01-0.208D-01 Coeff-Com: -0.194D-01 0.121D+00 0.472D+00 0.481D+00 Coeff: 0.213D-04 0.684D-03-0.425D-04-0.826D-02-0.251D-01-0.208D-01 Coeff: -0.194D-01 0.121D+00 0.472D+00 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=6.84D-07 DE=-7.28D-11 OVMax= 5.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.05D+00 3.80D-01 8.28D-01 9.17D-01 CP: 7.61D-01 9.78D-01 1.00D+00 1.00D+00 7.40D-01 E= -2210.08221473942 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08221473948 IErMin=11 ErrMin= 4.39D-08 ErrMax= 4.39D-08 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-04 0.120D-02 0.298D-03-0.470D-02-0.170D-01-0.155D-01 Coeff-Com: -0.316D-01 0.344D-01 0.251D+00 0.364D+00 0.418D+00 Coeff: -0.247D-04 0.120D-02 0.298D-03-0.470D-02-0.170D-01-0.155D-01 Coeff: -0.316D-01 0.344D-01 0.251D+00 0.364D+00 0.418D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.84D-07 DE= 5.73D-11 OVMax= 1.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.81D-09 CP: 1.00D+00 1.05D+00 3.80D-01 8.29D-01 9.17D-01 CP: 7.63D-01 9.89D-01 1.03D+00 1.03D+00 8.12D-01 CP: 6.86D-01 E= -2210.08221473952 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08221473952 IErMin=12 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.580D-03 0.184D-03-0.924D-03-0.498D-02-0.525D-02 Coeff-Com: -0.149D-01-0.657D-02 0.528D-01 0.119D+00 0.267D+00 0.593D+00 Coeff: -0.188D-04 0.580D-03 0.184D-03-0.924D-03-0.498D-02-0.525D-02 Coeff: -0.149D-01-0.657D-02 0.528D-01 0.119D+00 0.267D+00 0.593D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=1.23D-07 DE=-9.28D-11 OVMax= 8.77D-07 SCF Done: E(RB+HF-LYP) = -2210.08221474 A.U. after 12 cycles Convg = 0.6793D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056228767D+03 PE=-1.267155247649D+04 EE= 5.296497009891D+03 Leave Link 502 at Wed Jul 30 07:22:08 2008, MaxMem= 1009254400 cpu: 1800.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26051. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 07:22:30 2008, MaxMem= 1009254400 cpu: 39.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:22:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 07:25:13 2008, MaxMem= 1009254400 cpu: 562.5 (Enter /share/apps//g03/l716.exe) Dipole = 4.80341460D-02 1.26155697D-02-3.93530416D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000060269 -0.000061706 -0.000105294 2 29 0.000240144 -0.000005993 -0.000081135 3 29 0.000208177 -0.000105004 0.000011901 4 29 -0.000395502 -0.000050635 -0.000079058 5 29 -0.000027581 -0.000004325 0.000242520 6 29 0.000030179 0.000125458 0.000106878 7 29 -0.000021463 0.000136508 0.000111481 8 29 -0.000015774 -0.000060241 -0.000044836 9 29 0.000113108 0.000156524 -0.000050263 10 29 -0.000096832 -0.000104196 0.000062899 11 7 0.000009714 0.000011142 -0.000439584 12 6 -0.000469012 0.000012417 0.000396974 13 6 0.000503487 -0.000047132 0.000108988 14 6 -0.000019760 0.000006502 -0.000191860 15 1 0.000121148 -0.000000342 -0.000044781 16 6 -0.000050748 0.000003036 -0.000132396 17 1 -0.000111695 0.000003435 0.000025818 18 6 0.000072966 -0.000011922 0.000231080 19 1 0.000025853 0.000004005 -0.000023189 20 1 -0.000031525 -0.000004247 -0.000018693 21 1 -0.000024614 -0.000003285 -0.000087452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503487 RMS 0.000153650 Leave Link 716 at Wed Jul 30 07:25:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323441 RMS 0.000049352 Search for a local minimum. Step number 63 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 Trust test= 1.40D+00 RLast= 3.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00252 0.00460 0.00674 0.01150 Eigenvalues --- 0.01268 0.01575 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02177 0.02208 0.02357 Eigenvalues --- 0.02792 0.03035 0.03158 0.03883 0.04695 Eigenvalues --- 0.05168 0.05866 0.06261 0.07280 0.07641 Eigenvalues --- 0.07819 0.07960 0.08055 0.09135 0.09300 Eigenvalues --- 0.09571 0.09634 0.10177 0.11198 0.11606 Eigenvalues --- 0.11842 0.12323 0.15643 0.16001 0.16006 Eigenvalues --- 0.16026 0.16139 0.18478 0.22023 0.23007 Eigenvalues --- 0.24558 0.33178 0.33638 0.33968 0.34033 Eigenvalues --- 0.36531 0.41033 0.44336 0.45649 0.45963 Eigenvalues --- 0.54662 0.832411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86437072D-06. Quartic linear search produced a step of 0.67809. Iteration 1 RMS(Cart)= 0.00288008 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70383 0.00007 -0.00134 0.00264 0.00130 4.70513 R2 5.00271 0.00009 -0.00060 -0.00125 -0.00185 5.00085 R3 7.25510 0.00004 0.00427 -0.00207 0.00219 7.25729 R4 4.76158 0.00009 -0.00042 0.00183 0.00140 4.76298 R5 3.86525 0.00017 -0.00059 0.00085 0.00026 3.86552 R6 7.58887 -0.00002 -0.00467 -0.00215 -0.00683 7.58204 R7 4.63199 0.00008 0.00307 0.00436 0.00744 4.63942 R8 5.28165 -0.00013 -0.00532 -0.00390 -0.00923 5.27242 R9 4.70851 -0.00006 -0.00399 -0.00314 -0.00714 4.70137 R10 4.70992 0.00004 0.00168 0.00156 0.00324 4.71315 R11 4.86456 -0.00004 -0.00545 -0.00108 -0.00653 4.85803 R12 4.77757 0.00010 0.00287 0.00154 0.00442 4.78198 R13 4.70950 0.00007 0.00189 0.00114 0.00302 4.71252 R14 4.65072 0.00010 -0.00143 0.00171 0.00028 4.65099 R15 4.68449 0.00001 0.00126 -0.00074 0.00052 4.68501 R16 4.84405 0.00004 0.00102 -0.00021 0.00081 4.84486 R17 4.76176 0.00007 0.00011 0.00237 0.00249 4.76425 R18 4.83500 0.00004 -0.00279 0.00057 -0.00222 4.83278 R19 4.90718 0.00007 0.00204 0.00250 0.00453 4.91171 R20 4.58815 0.00002 -0.00357 0.00032 -0.00324 4.58491 R21 4.62943 -0.00004 -0.00075 -0.00043 -0.00117 4.62826 R22 4.71708 -0.00010 -0.00025 -0.00077 -0.00102 4.71606 R23 4.68986 0.00004 -0.00142 -0.00100 -0.00242 4.68744 R24 4.77589 0.00003 -0.00252 0.00198 -0.00054 4.77535 R25 4.87694 0.00003 0.00249 -0.00020 0.00229 4.87923 R26 2.57363 -0.00032 0.00066 -0.00041 0.00025 2.57388 R27 2.57430 -0.00028 0.00059 -0.00026 0.00034 2.57464 R28 2.65181 0.00013 -0.00025 0.00019 -0.00006 2.65175 R29 2.05155 0.00009 -0.00013 0.00012 -0.00001 2.05154 R30 2.65208 0.00010 -0.00029 0.00010 -0.00019 2.65189 R31 2.05110 0.00010 -0.00014 0.00012 -0.00002 2.05108 R32 2.66083 -0.00011 0.00006 -0.00010 -0.00004 2.66078 R33 2.05108 0.00004 -0.00003 0.00003 0.00000 2.05108 R34 2.66070 -0.00008 0.00014 -0.00003 0.00011 2.66081 R35 2.05108 0.00004 -0.00004 0.00003 -0.00001 2.05107 R36 2.05286 0.00009 -0.00016 0.00012 -0.00004 2.05283 A1 1.39133 -0.00003 -0.00166 -0.00021 -0.00187 1.38947 A2 2.70138 0.00000 0.00122 0.00010 0.00131 2.70269 A3 1.03486 -0.00001 -0.00005 0.00006 0.00000 1.03486 A4 2.30841 0.00002 0.00048 0.00165 0.00212 2.31054 A5 2.14136 0.00003 0.00068 0.00101 0.00169 2.14305 A6 2.54853 0.00002 -0.00126 0.00001 -0.00125 2.54728 A7 1.35417 0.00005 0.00094 0.00105 0.00199 1.35616 A8 1.00822 0.00000 0.00090 0.00041 0.00131 1.00953 A9 1.77333 -0.00002 -0.00043 -0.00034 -0.00078 1.77255 A10 1.62151 -0.00001 0.00050 -0.00043 0.00006 1.62158 A11 1.44688 0.00000 0.00054 -0.00028 0.00025 1.44713 A12 1.08216 -0.00004 -0.00063 -0.00076 -0.00139 1.08077 A13 1.70522 -0.00005 -0.00088 -0.00068 -0.00157 1.70365 A14 2.26636 -0.00007 -0.00164 -0.00158 -0.00323 2.26313 A15 2.02244 -0.00003 -0.00170 -0.00105 -0.00276 2.01969 A16 1.73886 -0.00003 -0.00006 -0.00013 -0.00020 1.73866 A17 1.08281 -0.00005 -0.00001 -0.00094 -0.00096 1.08186 A18 1.44740 -0.00004 -0.00052 -0.00011 -0.00064 1.44676 A19 2.64210 -0.00001 -0.00109 -0.00049 -0.00159 2.64051 A20 1.95092 0.00000 0.00123 0.00049 0.00172 1.95264 A21 2.04805 0.00004 0.00046 0.00064 0.00111 2.04916 A22 1.69654 0.00000 -0.00116 -0.00014 -0.00129 1.69525 A23 1.98012 -0.00002 -0.00052 -0.00089 -0.00141 1.97871 A24 2.09494 0.00005 0.00126 0.00073 0.00198 2.09692 A25 2.19799 0.00003 0.00215 -0.00012 0.00202 2.20001 A26 1.73611 0.00003 0.00197 0.00106 0.00304 1.73915 A27 1.45071 0.00003 0.00206 0.00026 0.00233 1.45304 A28 1.10417 0.00001 0.00038 0.00012 0.00050 1.10467 A29 2.70790 0.00005 0.00131 0.00046 0.00177 2.70967 A30 2.06041 0.00001 -0.00010 0.00060 0.00050 2.06090 A31 2.05235 0.00002 -0.00122 -0.00003 -0.00125 2.05110 A32 1.70729 0.00001 -0.00058 -0.00020 -0.00078 1.70651 A33 2.03236 0.00000 -0.00039 -0.00042 -0.00081 2.03155 A34 1.76263 0.00002 -0.00065 0.00013 -0.00052 1.76212 A35 1.68735 0.00000 -0.00033 0.00038 0.00005 1.68740 A36 1.71148 0.00004 0.00098 0.00036 0.00134 1.71283 A37 1.07949 0.00002 0.00003 0.00033 0.00035 1.07984 A38 1.43875 -0.00002 0.00025 -0.00003 0.00022 1.43897 A39 2.10577 -0.00001 -0.00213 0.00006 -0.00207 2.10370 A40 2.49423 -0.00003 -0.00072 -0.00043 -0.00115 2.49308 A41 2.03567 0.00000 -0.00092 0.00075 -0.00017 2.03549 A42 2.02759 -0.00003 -0.00095 -0.00008 -0.00103 2.02656 A43 1.72124 -0.00004 -0.00223 -0.00053 -0.00276 1.71847 A44 2.01991 0.00002 0.00186 0.00072 0.00258 2.02249 A45 2.55064 0.00004 0.00072 0.00039 0.00110 2.55175 A46 2.01026 0.00004 -0.00014 0.00055 0.00041 2.01067 A47 2.02957 0.00002 -0.00020 -0.00013 -0.00032 2.02924 A48 1.68672 0.00003 0.00026 -0.00043 -0.00017 1.68654 A49 2.10596 -0.00002 -0.00216 0.00057 -0.00158 2.10438 A50 2.10392 0.00003 0.00237 -0.00057 0.00180 2.10572 A51 2.07325 -0.00002 -0.00022 0.00000 -0.00022 2.07303 A52 2.13379 0.00008 -0.00004 0.00011 0.00007 2.13386 A53 2.02963 0.00005 -0.00046 0.00031 -0.00015 2.02948 A54 2.11977 -0.00013 0.00050 -0.00043 0.00007 2.11984 A55 2.13321 0.00007 -0.00003 0.00009 0.00006 2.13327 A56 2.02998 0.00002 -0.00057 0.00022 -0.00034 2.02963 A57 2.12000 -0.00010 0.00060 -0.00031 0.00029 2.12028 A58 2.07556 -0.00007 0.00020 -0.00014 0.00007 2.07563 A59 2.09048 0.00004 -0.00012 0.00003 -0.00009 2.09039 A60 2.11715 0.00003 -0.00008 0.00011 0.00003 2.11717 A61 2.07588 -0.00006 0.00021 -0.00012 0.00008 2.07597 A62 2.09026 0.00004 -0.00010 0.00008 -0.00002 2.09024 A63 2.11704 0.00002 -0.00011 0.00005 -0.00006 2.11698 A64 2.07467 -0.00001 -0.00012 0.00006 -0.00006 2.07461 A65 2.10425 0.00001 0.00010 0.00001 0.00011 2.10437 A66 2.10426 0.00000 0.00002 -0.00007 -0.00005 2.10421 D1 -0.88817 -0.00003 -0.00200 -0.00020 -0.00221 -0.89038 D2 0.34118 0.00002 0.00118 0.00072 0.00191 0.34309 D3 2.69748 -0.00004 -0.00250 -0.00442 -0.00694 2.69054 D4 -2.35635 0.00001 0.00069 -0.00351 -0.00282 -2.35917 D5 0.31103 0.00003 -0.00395 0.00210 -0.00186 0.30917 D6 -0.97585 -0.00001 -0.00191 0.00046 -0.00145 -0.97730 D7 -2.12845 0.00001 -0.00228 0.00179 -0.00049 -2.12894 D8 2.86786 -0.00003 -0.00024 0.00016 -0.00008 2.86778 D9 -0.65194 -0.00003 -0.00047 -0.00123 -0.00170 -0.65364 D10 0.39481 -0.00002 -0.00034 -0.00079 -0.00113 0.39368 D11 2.27037 -0.00003 0.00024 0.00066 0.00089 2.27127 D12 -2.96606 -0.00002 0.00037 0.00109 0.00146 -2.96460 D13 1.43213 0.00000 0.00027 0.00005 0.00032 1.43245 D14 0.08996 0.00002 0.00337 -0.00010 0.00327 0.09323 D15 -2.73535 0.00002 0.00079 0.00310 0.00388 -2.73147 D16 2.20566 0.00004 0.00390 0.00295 0.00684 2.21249 D17 -1.16907 0.00001 -0.00051 0.00377 0.00326 -1.16581 D18 1.98346 0.00000 0.00000 0.00388 0.00389 1.98736 D19 -2.91130 -0.00001 -0.00150 -0.00009 -0.00159 -2.91289 D20 0.24124 -0.00001 -0.00098 0.00002 -0.00096 0.24028 D21 2.49874 0.00001 -0.00104 -0.00103 -0.00208 2.49666 D22 -0.63191 0.00000 -0.00052 -0.00092 -0.00145 -0.63335 D23 1.68714 -0.00004 -0.00078 -0.00285 -0.00362 1.68352 D24 -1.44351 -0.00004 -0.00026 -0.00273 -0.00299 -1.44650 D25 -0.51132 0.00002 0.00040 0.00030 0.00070 -0.51062 D26 0.48830 0.00001 0.00068 0.00009 0.00077 0.48907 D27 0.23547 -0.00004 -0.00144 -0.00045 -0.00189 0.23358 D28 -0.99494 0.00004 0.00057 0.00075 0.00131 -0.99363 D29 -0.00821 0.00002 0.00358 0.00119 0.00475 -0.00345 D30 -1.03350 0.00002 0.00219 0.00053 0.00272 -1.03078 D31 1.53020 0.00001 -0.00044 -0.00028 -0.00073 1.52947 D32 0.29971 -0.00003 -0.00242 -0.00051 -0.00294 0.29677 D33 -0.81573 0.00003 0.00112 0.00160 0.00272 -0.81301 D34 0.20181 0.00001 0.00065 0.00064 0.00129 0.20311 D35 0.26355 0.00001 0.00075 0.00120 0.00195 0.26550 D36 1.28109 -0.00002 0.00029 0.00024 0.00053 1.28162 D37 1.76191 0.00001 0.00272 -0.00027 0.00246 1.76436 D38 0.59823 -0.00002 0.00111 0.00004 0.00115 0.59938 D39 1.12235 0.00003 0.00276 0.00007 0.00284 1.12519 D40 -0.04133 0.00000 0.00116 0.00038 0.00154 -0.03979 D41 -2.03853 0.00001 -0.00036 0.00012 -0.00025 -2.03878 D42 0.08998 -0.00003 -0.00052 -0.00042 -0.00094 0.08904 D43 -1.29871 -0.00001 -0.00068 -0.00028 -0.00095 -1.29966 D44 0.82980 -0.00005 -0.00083 -0.00082 -0.00165 0.82816 D45 -0.25241 -0.00001 -0.00056 -0.00109 -0.00165 -0.25405 D46 -1.45019 -0.00003 -0.00108 -0.00056 -0.00164 -1.45183 D47 0.63386 0.00001 -0.00046 -0.00089 -0.00134 0.63252 D48 -0.56392 0.00000 -0.00099 -0.00035 -0.00134 -0.56526 D49 0.57503 -0.00003 -0.00170 -0.00139 -0.00310 0.57193 D50 -0.62144 -0.00001 -0.00027 -0.00061 -0.00088 -0.62233 D51 -0.26050 -0.00001 -0.00076 -0.00114 -0.00190 -0.26240 D52 -1.45697 0.00001 0.00067 -0.00036 0.00032 -1.45666 D53 -1.16567 0.00000 0.00428 -0.00139 0.00289 -1.16279 D54 0.12915 0.00003 0.00192 0.00035 0.00225 0.13140 D55 -0.45349 -0.00005 0.00306 -0.00249 0.00058 -0.45292 D56 0.84133 -0.00001 0.00070 -0.00075 -0.00006 0.84127 D57 1.98126 -0.00005 -0.00136 -0.00077 -0.00212 1.97914 D58 1.27078 -0.00007 -0.00062 -0.00154 -0.00214 1.26864 D59 0.73104 0.00003 0.00052 0.00145 0.00197 0.73301 D60 0.02057 0.00001 0.00126 0.00068 0.00195 0.02251 D61 0.25560 0.00001 0.00065 0.00112 0.00177 0.25737 D62 1.29629 0.00003 0.00097 0.00114 0.00211 1.29840 D63 -0.85454 -0.00001 -0.00023 0.00060 0.00037 -0.85416 D64 0.18615 0.00001 0.00009 0.00062 0.00071 0.18687 D65 -0.98206 -0.00004 -0.00395 -0.00183 -0.00578 -0.98784 D66 -0.16452 -0.00001 -0.00325 -0.00118 -0.00442 -0.16894 D67 0.05909 -0.00001 -0.00102 -0.00025 -0.00128 0.05780 D68 0.87663 0.00003 -0.00031 0.00039 0.00008 0.87670 D69 2.37776 0.00002 -0.00043 -0.00065 -0.00109 2.37667 D70 0.60250 -0.00001 -0.00183 -0.00049 -0.00233 0.60017 D71 0.59090 0.00000 0.00037 -0.00063 -0.00025 0.59064 D72 -1.18437 -0.00002 -0.00103 -0.00047 -0.00150 -1.18586 D73 -0.57420 -0.00001 -0.00143 -0.00014 -0.00157 -0.57576 D74 0.65904 0.00002 -0.00185 -0.00014 -0.00199 0.65705 D75 -1.44353 -0.00004 -0.00203 -0.00010 -0.00214 -1.44566 D76 -0.21029 -0.00001 -0.00245 -0.00010 -0.00256 -0.21285 D77 -0.88575 0.00000 0.00196 -0.00030 0.00166 -0.88409 D78 0.17135 -0.00002 0.00013 0.00015 0.00028 0.17163 D79 0.21103 0.00000 0.00246 0.00015 0.00261 0.21364 D80 1.26813 -0.00002 0.00063 0.00060 0.00123 1.26935 D81 1.28459 0.00000 0.00165 -0.00021 0.00144 1.28603 D82 0.19830 0.00000 0.00050 -0.00006 0.00044 0.19875 D83 0.21026 0.00000 0.00252 0.00011 0.00263 0.21289 D84 -0.87603 -0.00001 0.00137 0.00026 0.00163 -0.87440 D85 -0.60389 0.00002 -0.00026 -0.00008 -0.00034 -0.60424 D86 0.62655 -0.00001 -0.00285 -0.00035 -0.00320 0.62336 D87 -1.43831 0.00003 0.00028 0.00009 0.00038 -1.43793 D88 -0.20786 0.00000 -0.00231 -0.00018 -0.00248 -0.21034 D89 -2.10594 -0.00001 0.00061 0.00027 0.00088 -2.10506 D90 0.11803 0.00002 0.00067 0.00057 0.00124 0.11927 D91 -1.39146 -0.00001 -0.00007 0.00018 0.00011 -1.39135 D92 0.83252 0.00002 -0.00001 0.00048 0.00047 0.83299 D93 0.43077 0.00003 -0.00094 0.00073 -0.00020 0.43058 D94 -0.26281 -0.00003 -0.00322 -0.00044 -0.00366 -0.26648 D95 -0.45128 0.00004 0.00231 0.00033 0.00264 -0.44864 D96 -1.14487 -0.00002 0.00003 -0.00085 -0.00083 -1.14569 D97 -3.13073 0.00000 0.00051 0.00011 0.00061 -3.13012 D98 0.00985 0.00000 0.00048 0.00012 0.00060 0.01045 D99 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00011 D100 3.14069 0.00000 -0.00001 0.00001 -0.00001 3.14068 D101 3.13062 0.00000 -0.00052 -0.00008 -0.00060 3.13002 D102 -0.01051 0.00000 -0.00051 -0.00006 -0.00057 -0.01108 D103 -0.00023 0.00000 0.00000 0.00002 0.00003 -0.00020 D104 -3.14136 0.00000 0.00001 0.00005 0.00006 -3.14130 D105 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00002 D106 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D107 -3.14048 0.00000 0.00001 -0.00003 -0.00002 -3.14050 D108 0.00107 0.00000 0.00003 -0.00004 -0.00001 0.00106 D109 0.00020 0.00000 -0.00002 -0.00002 -0.00003 0.00017 D110 -3.14147 0.00000 -0.00003 -0.00002 -0.00004 -3.14151 D111 3.14130 0.00000 -0.00002 -0.00004 -0.00007 3.14124 D112 -0.00037 0.00000 -0.00003 -0.00004 -0.00008 -0.00044 D113 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D114 3.14124 0.00000 -0.00002 0.00005 0.00002 3.14127 D115 3.14155 0.00000 -0.00002 0.00004 0.00002 3.14157 D116 -0.00031 0.00000 -0.00004 0.00006 0.00002 -0.00030 D117 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00004 D118 -3.14136 0.00000 0.00004 -0.00003 0.00001 -3.14136 D119 -3.14155 0.00000 0.00002 -0.00001 0.00002 -3.14154 D120 0.00031 0.00000 0.00005 -0.00003 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.021055 0.001800 NO RMS Displacement 0.002879 0.001200 NO Predicted change in Energy=-4.217991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:25:37 2008, MaxMem= 1009254400 cpu: 5.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.707005 -0.222768 -0.064823 2 29 0 -0.927488 0.028541 6.415981 3 29 0 2.283840 0.128860 4.012774 4 29 0 -1.933596 -0.205278 4.188769 5 29 0 0.263937 -1.310031 4.277503 6 29 0 1.491580 -1.308392 2.034032 7 29 0 -0.859385 -0.709181 2.011937 8 29 0 -1.402461 1.671924 2.525332 9 29 0 0.964762 1.083088 2.075508 10 29 0 0.106940 1.241052 4.505692 11 7 0 0.341439 -0.126810 -2.075146 12 6 0 1.370957 -0.118855 -2.966878 13 6 0 -0.934963 -0.056151 -2.546369 14 6 0 1.161417 -0.040336 -4.352169 15 1 0 2.370653 -0.175884 -2.547417 16 6 0 -1.223138 0.024627 -3.917403 17 1 0 -1.723802 -0.065136 -1.800904 18 6 0 -0.158009 0.032814 -4.838275 19 1 0 2.011883 -0.036942 -5.026522 20 1 0 -2.255271 0.079290 -4.248708 21 1 0 -0.350989 0.094765 -5.905508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.688464 0.000000 3 Cu 4.385983 4.012243 0.000000 4 Cu 5.006608 2.455076 4.234311 0.000000 5 Cu 4.498249 2.790047 2.494092 2.461200 0.000000 6 Cu 2.489845 5.180807 2.570757 4.194232 2.557395 7 Cu 2.646338 4.465924 3.819100 2.479202 2.599166 8 Cu 3.840391 4.250113 4.264076 2.563790 3.839146 9 Cu 2.520460 4.851019 2.530517 3.811330 3.326703 10 Cu 4.836575 2.487856 2.493758 2.521131 2.566076 11 N 2.045543 8.586824 6.395393 6.664726 6.462365 12 C 2.978851 9.661398 7.043455 7.882310 7.424651 13 C 2.980251 8.962754 7.308713 6.810403 7.040938 14 C 4.315218 10.969108 8.441607 9.085919 8.768627 15 H 2.988845 9.553116 6.567840 7.993974 7.232155 16 C 4.316136 10.337614 8.671648 8.140494 8.434998 17 H 2.991262 8.255913 7.063830 5.994984 6.515206 18 C 4.857923 11.280532 9.182207 9.203093 9.223810 19 H 5.133780 11.814189 9.044906 10.025803 9.552012 20 H 5.135291 10.747148 9.426456 8.448401 8.998494 21 H 5.944223 12.335147 10.262349 10.221991 10.297830 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426227 0.000000 8 Cu 4.183197 2.495630 0.000000 9 Cu 2.449170 2.558082 2.480487 0.000000 10 Cu 3.811299 3.309987 2.527009 2.581977 0.000000 11 N 4.427674 4.299463 5.238418 4.368102 6.725583 12 C 5.141852 5.487395 6.408050 5.199550 7.699766 13 C 5.332569 4.605466 5.378378 5.125288 7.245680 14 C 6.519243 6.710651 7.536930 6.528077 9.011969 15 H 4.800523 5.612955 6.586620 4.993294 7.541781 16 C 6.675793 5.985638 6.652411 6.467012 8.613788 17 H 5.156656 3.962293 4.673003 4.855242 6.695589 18 C 7.193649 6.925886 7.645787 7.082662 9.425485 19 H 7.192963 7.631251 8.462178 7.265656 9.804345 20 H 7.445628 6.462651 7.010805 7.167422 9.141623 21 H 8.270442 7.974380 8.641301 8.148903 10.484120 11 12 13 14 15 11 N 0.000000 12 C 1.362041 0.000000 13 C 1.362442 2.344787 0.000000 14 C 2.421709 1.403248 2.766943 0.000000 15 H 2.084024 1.085629 3.307784 2.176638 0.000000 16 C 2.421724 2.766481 1.403319 2.424736 3.851285 17 H 2.084282 3.307554 1.085387 3.851500 4.163425 18 C 2.812439 2.421336 2.421654 1.408025 3.418437 19 H 3.392504 2.158618 3.851679 1.085383 2.508781 20 H 3.392603 3.851218 2.158591 3.420347 4.935451 21 H 3.898747 3.412665 3.412861 2.172208 4.330977 16 17 18 19 20 16 C 0.000000 17 H 2.176761 0.000000 18 C 1.408039 3.418614 0.000000 19 H 3.420424 4.935661 2.179159 0.000000 20 H 1.085379 2.508996 2.179050 4.339021 0.000000 21 H 2.172125 4.331046 1.086308 2.524505 2.524186 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3027306 0.0891494 0.0812256 Leave Link 202 at Wed Jul 30 07:25:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.8352120970 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:25:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26050. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 07:26:16 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:26:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.58847971404 Leave Link 401 at Wed Jul 30 07:26:50 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08219901318 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08219901318 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=1.88D-03 OVMax= 2.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.24D-05 CP: 1.00D+00 E= -2210.08221964595 Delta-E= -0.000020632771 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08221964595 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-01 0.972D+00 Coeff: 0.284D-01 0.972D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=3.25D-04 DE=-2.06D-05 OVMax= 5.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.03D+00 E= -2210.08221776303 Delta-E= 0.000001882921 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08221964595 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 5.87D-05 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.737D+00 0.295D+00 Coeff: -0.325D-01 0.737D+00 0.295D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.58D-04 DE= 1.88D-06 OVMax= 2.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 1.05D+00 3.70D-01 E= -2210.08222038251 Delta-E= -0.000002619474 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08222038251 IErMin= 4 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.327D+00 0.160D+00 0.530D+00 Coeff: -0.174D-01 0.327D+00 0.160D+00 0.530D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=4.24D-05 DE=-2.62D-06 OVMax= 1.77D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.05D+00 4.16D-01 8.21D-01 E= -2210.08222042766 Delta-E= -0.000000045154 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08222042766 IErMin= 5 ErrMin= 4.46D-06 ErrMax= 4.46D-06 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.244D-01 0.303D-01 0.348D+00 0.600D+00 Coeff: -0.272D-02 0.244D-01 0.303D-01 0.348D+00 0.600D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=1.87D-05 DE=-4.52D-08 OVMax= 1.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 1.00D+00 1.05D+00 4.27D-01 8.59D-01 9.78D-01 E= -2210.08222043695 Delta-E= -0.000000009288 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08222043695 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 9.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.303D-01-0.235D-02 0.187D+00 0.465D+00 0.380D+00 Coeff: 0.579D-03-0.303D-01-0.235D-02 0.187D+00 0.465D+00 0.380D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=1.19D-05 DE=-9.29D-09 OVMax= 4.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 1.05D+00 4.32D-01 9.12D-01 1.03D+00 CP: 6.72D-01 E= -2210.08222044110 Delta-E= -0.000000004152 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08222044110 IErMin= 7 ErrMin= 6.56D-07 ErrMax= 6.56D-07 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.341D-01-0.112D-01 0.668D-01 0.214D+00 0.256D+00 Coeff-Com: 0.507D+00 Coeff: 0.133D-02-0.341D-01-0.112D-01 0.668D-01 0.214D+00 0.256D+00 Coeff: 0.507D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.56D-06 DE=-4.15D-09 OVMax= 2.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.05D+00 4.34D-01 9.46D-01 1.04D+00 CP: 7.20D-01 8.17D-01 E= -2210.08222044189 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08222044189 IErMin= 8 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-03-0.185D-01-0.730D-02 0.116D-01 0.662D-01 0.896D-01 Coeff-Com: 0.308D+00 0.550D+00 Coeff: 0.852D-03-0.185D-01-0.730D-02 0.116D-01 0.662D-01 0.896D-01 Coeff: 0.308D+00 0.550D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.94D-06 DE=-7.88D-10 OVMax= 1.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 1.00D+00 1.05D+00 4.36D-01 9.56D-01 1.06D+00 CP: 7.38D-01 9.72D-01 9.70D-01 E= -2210.08222044205 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08222044205 IErMin= 9 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 7.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.228D-02-0.151D-02-0.147D-01-0.288D-01-0.320D-01 Coeff-Com: 0.601D-01 0.491D+00 0.528D+00 Coeff: 0.202D-03-0.228D-02-0.151D-02-0.147D-01-0.288D-01-0.320D-01 Coeff: 0.601D-01 0.491D+00 0.528D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=1.28D-06 DE=-1.63D-10 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 1.05D+00 4.37D-01 9.62D-01 1.08D+00 CP: 7.54D-01 9.92D-01 1.13D+00 6.33D-01 E= -2210.08222044202 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08222044205 IErMin=10 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 7.20D-12 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-05 0.115D-02 0.724D-04-0.105D-01-0.260D-01-0.344D-01 Coeff-Com: -0.168D-01 0.241D+00 0.372D+00 0.474D+00 Coeff: 0.907D-05 0.115D-02 0.724D-04-0.105D-01-0.260D-01-0.344D-01 Coeff: -0.168D-01 0.241D+00 0.372D+00 0.474D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.04D-07 DE= 3.00D-11 OVMax= 3.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.05D+00 4.38D-01 9.62D-01 1.08D+00 CP: 7.62D-01 1.02D+00 1.15D+00 7.80D-01 7.98D-01 E= -2210.08222044204 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08222044205 IErMin=11 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 7.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04 0.109D-02 0.279D-03-0.336D-02-0.109D-01-0.159D-01 Coeff-Com: -0.216D-01 0.610D-01 0.133D+00 0.295D+00 0.561D+00 Coeff: -0.280D-04 0.109D-02 0.279D-03-0.336D-02-0.109D-01-0.159D-01 Coeff: -0.216D-01 0.610D-01 0.133D+00 0.295D+00 0.561D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.97D-07 DE=-1.64D-11 OVMax= 1.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 1.00D+00 1.05D+00 4.38D-01 9.63D-01 1.09D+00 CP: 7.64D-01 1.03D+00 1.19D+00 7.78D-01 8.10D-01 CP: 6.52D-01 E= -2210.08222044201 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -2210.08222044205 IErMin=12 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 8.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-04 0.717D-03 0.210D-03-0.103D-02-0.447D-02-0.747D-02 Coeff-Com: -0.158D-01 0.893D-02 0.478D-01 0.159D+00 0.458D+00 0.354D+00 Coeff: -0.255D-04 0.717D-03 0.210D-03-0.103D-02-0.447D-02-0.747D-02 Coeff: -0.158D-01 0.893D-02 0.478D-01 0.159D+00 0.458D+00 0.354D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=9.80D-08 DE= 2.64D-11 OVMax= 4.93D-07 SCF Done: E(RB+HF-LYP) = -2210.08222044 A.U. after 12 cycles Convg = 0.5964D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055544246D+03 PE=-1.267139064462D+04 EE= 5.296417667839D+03 Leave Link 502 at Wed Jul 30 07:34:30 2008, MaxMem= 1009254400 cpu: 1777.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6722 LenP2D= 26050. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 07:34:52 2008, MaxMem= 1009254400 cpu: 41.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:35:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 07:37:36 2008, MaxMem= 1009254400 cpu: 568.3 (Enter /share/apps//g03/l716.exe) Dipole = 4.56198890D-02 1.35424029D-02-3.93544340D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000122295 -0.000045875 -0.000072930 2 29 0.000091963 -0.000105313 -0.000108497 3 29 0.000065816 -0.000062499 0.000043066 4 29 -0.000240981 -0.000007518 0.000030943 5 29 0.000009913 0.000039006 0.000218641 6 29 0.000130583 0.000001232 0.000015541 7 29 -0.000103135 0.000121906 0.000154472 8 29 -0.000104450 -0.000010735 -0.000002283 9 29 0.000184222 0.000151373 -0.000007309 10 29 0.000006019 -0.000047173 -0.000102521 11 7 0.000022069 0.000017349 -0.000609062 12 6 -0.000559454 0.000007533 0.000482503 13 6 0.000672158 -0.000062627 0.000303059 14 6 -0.000000930 0.000007244 -0.000215589 15 1 0.000131523 0.000000589 -0.000053832 16 6 -0.000051068 0.000006940 -0.000218290 17 1 -0.000137091 0.000003461 0.000008155 18 6 0.000035500 -0.000013416 0.000284099 19 1 0.000024501 0.000003862 -0.000030059 20 1 -0.000034871 -0.000002844 -0.000019499 21 1 -0.000019993 -0.000002494 -0.000100609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672158 RMS 0.000178909 Leave Link 716 at Wed Jul 30 07:37:51 2008, MaxMem= 1009254400 cpu: 10.6 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000423431 RMS 0.000056207 Search for a local minimum. Step number 64 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 Trust test= 1.35D+00 RLast= 3.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00231 0.00449 0.00626 0.01066 Eigenvalues --- 0.01333 0.01496 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02177 0.02208 0.02357 Eigenvalues --- 0.02766 0.02894 0.03107 0.03886 0.04494 Eigenvalues --- 0.05208 0.05927 0.06265 0.07205 0.07671 Eigenvalues --- 0.07833 0.07940 0.08086 0.09080 0.09358 Eigenvalues --- 0.09587 0.09600 0.10201 0.11196 0.11570 Eigenvalues --- 0.11856 0.12253 0.15526 0.16001 0.16007 Eigenvalues --- 0.16021 0.16140 0.18608 0.22023 0.23022 Eigenvalues --- 0.24536 0.33178 0.33635 0.33968 0.34019 Eigenvalues --- 0.36474 0.41034 0.44395 0.45630 0.46004 Eigenvalues --- 0.54676 0.828291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51678395D-06. Quartic linear search produced a step of 0.54244. Iteration 1 RMS(Cart)= 0.00175984 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70513 0.00006 0.00070 0.00190 0.00261 4.70774 R2 5.00085 0.00010 -0.00100 -0.00045 -0.00145 4.99940 R3 7.25729 0.00007 0.00119 -0.00129 -0.00010 7.25719 R4 4.76298 0.00007 0.00076 0.00119 0.00195 4.76493 R5 3.86552 0.00015 0.00014 0.00056 0.00070 3.86622 R6 7.58204 -0.00001 -0.00370 0.00044 -0.00326 7.57878 R7 4.63942 -0.00001 0.00403 0.00073 0.00477 4.64419 R8 5.27242 -0.00014 -0.00501 -0.00220 -0.00720 5.26522 R9 4.70137 0.00002 -0.00387 0.00050 -0.00337 4.69800 R10 4.71315 0.00001 0.00176 0.00066 0.00242 4.71557 R11 4.85803 -0.00003 -0.00354 -0.00099 -0.00453 4.85349 R12 4.78198 0.00006 0.00240 0.00067 0.00307 4.78505 R13 4.71252 0.00002 0.00164 0.00109 0.00272 4.71524 R14 4.65099 0.00008 0.00015 0.00067 0.00082 4.65181 R15 4.68501 -0.00001 0.00028 -0.00031 -0.00002 4.68500 R16 4.84486 0.00003 0.00044 0.00047 0.00091 4.84577 R17 4.76425 0.00005 0.00135 0.00081 0.00216 4.76641 R18 4.83278 0.00006 -0.00120 0.00107 -0.00014 4.83264 R19 4.91171 0.00004 0.00246 0.00112 0.00357 4.91529 R20 4.58491 0.00008 -0.00176 0.00106 -0.00069 4.58421 R21 4.62826 0.00001 -0.00064 0.00019 -0.00044 4.62782 R22 4.71606 -0.00007 -0.00055 -0.00036 -0.00092 4.71514 R23 4.68744 0.00010 -0.00131 0.00024 -0.00107 4.68637 R24 4.77535 0.00001 -0.00029 0.00061 0.00032 4.77567 R25 4.87923 -0.00001 0.00124 -0.00069 0.00056 4.87979 R26 2.57388 -0.00041 0.00014 -0.00039 -0.00026 2.57363 R27 2.57464 -0.00042 0.00018 -0.00033 -0.00015 2.57449 R28 2.65175 0.00015 -0.00003 0.00016 0.00013 2.65188 R29 2.05154 0.00010 0.00000 0.00010 0.00009 2.05163 R30 2.65189 0.00016 -0.00010 0.00015 0.00005 2.65194 R31 2.05108 0.00010 -0.00001 0.00010 0.00009 2.05118 R32 2.66078 -0.00011 -0.00002 -0.00006 -0.00008 2.66070 R33 2.05108 0.00004 0.00000 0.00002 0.00002 2.05110 R34 2.66081 -0.00012 0.00006 -0.00006 0.00000 2.66080 R35 2.05107 0.00004 0.00000 0.00003 0.00002 2.05109 R36 2.05283 0.00010 -0.00002 0.00010 0.00008 2.05291 A1 1.38947 -0.00001 -0.00101 0.00012 -0.00089 1.38857 A2 2.70269 -0.00001 0.00071 -0.00039 0.00031 2.70300 A3 1.03486 -0.00001 0.00000 0.00010 0.00010 1.03496 A4 2.31054 0.00001 0.00115 0.00116 0.00231 2.31284 A5 2.14305 0.00003 0.00092 0.00084 0.00176 2.14481 A6 2.54728 0.00002 -0.00068 0.00031 -0.00037 2.54691 A7 1.35616 0.00004 0.00108 0.00034 0.00142 1.35758 A8 1.00953 -0.00001 0.00071 0.00009 0.00080 1.01033 A9 1.77255 -0.00001 -0.00042 -0.00021 -0.00063 1.77192 A10 1.62158 0.00000 0.00004 -0.00024 -0.00020 1.62138 A11 1.44713 0.00001 0.00013 0.00002 0.00015 1.44728 A12 1.08077 -0.00003 -0.00075 -0.00039 -0.00114 1.07963 A13 1.70365 -0.00003 -0.00085 -0.00029 -0.00114 1.70250 A14 2.26313 -0.00004 -0.00175 -0.00049 -0.00224 2.26089 A15 2.01969 0.00000 -0.00149 0.00006 -0.00143 2.01825 A16 1.73866 -0.00002 -0.00011 0.00000 -0.00011 1.73855 A17 1.08186 -0.00004 -0.00052 -0.00035 -0.00087 1.08098 A18 1.44676 -0.00004 -0.00035 -0.00024 -0.00059 1.44617 A19 2.64051 0.00001 -0.00086 0.00007 -0.00079 2.63972 A20 1.95264 -0.00001 0.00093 0.00012 0.00105 1.95369 A21 2.04916 0.00003 0.00060 0.00040 0.00100 2.05016 A22 1.69525 0.00000 -0.00070 -0.00010 -0.00080 1.69445 A23 1.97871 0.00000 -0.00077 -0.00027 -0.00103 1.97768 A24 2.09692 0.00003 0.00107 0.00038 0.00146 2.09838 A25 2.20001 0.00000 0.00110 -0.00044 0.00065 2.20066 A26 1.73915 0.00000 0.00165 0.00033 0.00198 1.74112 A27 1.45304 0.00001 0.00126 0.00002 0.00129 1.45432 A28 1.10467 0.00000 0.00027 0.00002 0.00029 1.10496 A29 2.70967 0.00004 0.00096 0.00025 0.00121 2.71088 A30 2.06090 0.00000 0.00027 0.00044 0.00070 2.06161 A31 2.05110 0.00002 -0.00068 0.00005 -0.00063 2.05047 A32 1.70651 0.00002 -0.00042 0.00009 -0.00034 1.70617 A33 2.03155 0.00001 -0.00044 -0.00012 -0.00056 2.03099 A34 1.76212 0.00001 -0.00028 0.00009 -0.00019 1.76192 A35 1.68740 -0.00002 0.00003 0.00013 0.00016 1.68755 A36 1.71283 0.00002 0.00073 0.00007 0.00080 1.71362 A37 1.07984 0.00001 0.00019 0.00020 0.00039 1.08022 A38 1.43897 -0.00002 0.00012 -0.00019 -0.00007 1.43889 A39 2.10370 -0.00001 -0.00112 0.00003 -0.00109 2.10261 A40 2.49308 -0.00004 -0.00063 -0.00047 -0.00110 2.49198 A41 2.03549 -0.00001 -0.00009 0.00043 0.00033 2.03583 A42 2.02656 -0.00002 -0.00056 -0.00003 -0.00060 2.02596 A43 1.71847 -0.00003 -0.00150 -0.00015 -0.00166 1.71682 A44 2.02249 0.00000 0.00140 0.00009 0.00149 2.02397 A45 2.55175 0.00002 0.00060 0.00000 0.00060 2.55235 A46 2.01067 0.00004 0.00022 0.00020 0.00043 2.01110 A47 2.02924 0.00003 -0.00018 0.00016 -0.00001 2.02923 A48 1.68654 0.00004 -0.00009 0.00021 0.00012 1.68666 A49 2.10438 0.00005 -0.00086 0.00072 -0.00014 2.10424 A50 2.10572 -0.00008 0.00098 -0.00080 0.00018 2.10589 A51 2.07303 0.00003 -0.00012 0.00008 -0.00004 2.07299 A52 2.13386 0.00008 0.00004 0.00006 0.00010 2.13396 A53 2.02948 0.00007 -0.00008 0.00029 0.00021 2.02969 A54 2.11984 -0.00014 0.00004 -0.00035 -0.00031 2.11953 A55 2.13327 0.00007 0.00003 0.00005 0.00008 2.13335 A56 2.02963 0.00006 -0.00019 0.00029 0.00011 2.02974 A57 2.12028 -0.00013 0.00016 -0.00034 -0.00019 2.12010 A58 2.07563 -0.00009 0.00004 -0.00013 -0.00009 2.07553 A59 2.09039 0.00005 -0.00005 0.00006 0.00001 2.09039 A60 2.11717 0.00004 0.00001 0.00007 0.00009 2.11726 A61 2.07597 -0.00008 0.00005 -0.00013 -0.00008 2.07589 A62 2.09024 0.00005 -0.00001 0.00007 0.00005 2.09030 A63 2.11698 0.00003 -0.00004 0.00006 0.00002 2.11700 A64 2.07461 -0.00001 -0.00003 0.00007 0.00003 2.07465 A65 2.10437 0.00000 0.00006 -0.00003 0.00003 2.10439 A66 2.10421 0.00000 -0.00003 -0.00003 -0.00006 2.10415 D1 -0.89038 -0.00001 -0.00120 0.00020 -0.00100 -0.89138 D2 0.34309 0.00001 0.00104 0.00045 0.00149 0.34459 D3 2.69054 -0.00002 -0.00377 -0.00274 -0.00652 2.68403 D4 -2.35917 0.00000 -0.00153 -0.00249 -0.00402 -2.36319 D5 0.30917 0.00002 -0.00101 0.00135 0.00034 0.30951 D6 -0.97730 -0.00001 -0.00079 0.00033 -0.00046 -0.97775 D7 -2.12894 -0.00001 -0.00027 0.00067 0.00040 -2.12854 D8 2.86778 -0.00004 -0.00005 -0.00035 -0.00040 2.86738 D9 -0.65364 -0.00002 -0.00092 -0.00060 -0.00152 -0.65516 D10 0.39368 -0.00002 -0.00061 -0.00051 -0.00112 0.39256 D11 2.27127 -0.00003 0.00049 0.00048 0.00096 2.27223 D12 -2.96460 -0.00002 0.00079 0.00057 0.00136 -2.96324 D13 1.43245 -0.00001 0.00017 -0.00027 -0.00009 1.43236 D14 0.09323 0.00001 0.00178 -0.00062 0.00116 0.09439 D15 -2.73147 0.00001 0.00211 0.00201 0.00411 -2.72736 D16 2.21249 0.00003 0.00371 0.00166 0.00536 2.21785 D17 -1.16581 0.00001 0.00177 0.00257 0.00435 -1.16146 D18 1.98736 0.00001 0.00211 0.00264 0.00475 1.99211 D19 -2.91289 -0.00001 -0.00086 0.00008 -0.00078 -2.91367 D20 0.24028 -0.00001 -0.00052 0.00015 -0.00038 0.23990 D21 2.49666 0.00001 -0.00113 -0.00070 -0.00183 2.49483 D22 -0.63335 0.00000 -0.00078 -0.00063 -0.00142 -0.63478 D23 1.68352 -0.00004 -0.00197 -0.00231 -0.00427 1.67925 D24 -1.44650 -0.00005 -0.00162 -0.00225 -0.00386 -1.45037 D25 -0.51062 -0.00001 0.00038 -0.00011 0.00027 -0.51035 D26 0.48907 -0.00001 0.00042 -0.00006 0.00036 0.48943 D27 0.23358 -0.00001 -0.00102 0.00012 -0.00090 0.23268 D28 -0.99363 0.00003 0.00071 0.00033 0.00103 -0.99260 D29 -0.00345 0.00000 0.00258 0.00027 0.00284 -0.00061 D30 -1.03078 0.00000 0.00148 0.00007 0.00155 -1.02922 D31 1.52947 0.00002 -0.00039 0.00004 -0.00036 1.52911 D32 0.29677 -0.00001 -0.00159 -0.00021 -0.00181 0.29496 D33 -0.81301 0.00002 0.00147 0.00085 0.00232 -0.81068 D34 0.20311 0.00000 0.00070 0.00039 0.00110 0.20420 D35 0.26550 0.00000 0.00106 0.00034 0.00140 0.26690 D36 1.28162 -0.00003 0.00029 -0.00012 0.00017 1.28179 D37 1.76436 0.00000 0.00133 -0.00050 0.00083 1.76519 D38 0.59938 -0.00001 0.00063 -0.00005 0.00057 0.59995 D39 1.12519 0.00000 0.00154 -0.00057 0.00097 1.12616 D40 -0.03979 -0.00001 0.00083 -0.00012 0.00071 -0.03908 D41 -2.03878 0.00003 -0.00014 0.00049 0.00035 -2.03843 D42 0.08904 -0.00001 -0.00051 -0.00024 -0.00075 0.08828 D43 -1.29966 0.00001 -0.00052 0.00000 -0.00051 -1.30018 D44 0.82816 -0.00004 -0.00089 -0.00072 -0.00162 0.82654 D45 -0.25405 0.00000 -0.00089 -0.00029 -0.00118 -0.25523 D46 -1.45183 -0.00002 -0.00089 -0.00033 -0.00122 -1.45305 D47 0.63252 0.00003 -0.00073 0.00011 -0.00062 0.63190 D48 -0.56526 0.00000 -0.00073 0.00006 -0.00067 -0.56593 D49 0.57193 -0.00002 -0.00168 -0.00060 -0.00228 0.56965 D50 -0.62233 -0.00001 -0.00048 -0.00008 -0.00056 -0.62288 D51 -0.26240 0.00000 -0.00103 -0.00034 -0.00137 -0.26377 D52 -1.45666 0.00002 0.00017 0.00018 0.00035 -1.45630 D53 -1.16279 -0.00001 0.00157 -0.00138 0.00018 -1.16261 D54 0.13140 0.00001 0.00122 -0.00032 0.00089 0.13229 D55 -0.45292 -0.00002 0.00031 -0.00127 -0.00096 -0.45388 D56 0.84127 0.00000 -0.00003 -0.00021 -0.00025 0.84102 D57 1.97914 -0.00004 -0.00115 -0.00027 -0.00141 1.97772 D58 1.26864 -0.00005 -0.00116 -0.00077 -0.00192 1.26671 D59 0.73301 0.00002 0.00107 0.00060 0.00167 0.73468 D60 0.02251 0.00001 0.00106 0.00010 0.00116 0.02367 D61 0.25737 0.00000 0.00096 0.00028 0.00125 0.25862 D62 1.29840 0.00003 0.00115 0.00049 0.00164 1.30004 D63 -0.85416 -0.00002 0.00020 -0.00007 0.00013 -0.85403 D64 0.18687 0.00001 0.00039 0.00014 0.00053 0.18739 D65 -0.98784 -0.00001 -0.00314 -0.00064 -0.00378 -0.99162 D66 -0.16894 0.00001 -0.00240 -0.00020 -0.00260 -0.17154 D67 0.05780 0.00000 -0.00070 -0.00032 -0.00102 0.05679 D68 0.87670 0.00002 0.00004 0.00012 0.00016 0.87687 D69 2.37667 0.00004 -0.00059 0.00011 -0.00048 2.37619 D70 0.60017 0.00001 -0.00126 0.00020 -0.00107 0.59910 D71 0.59064 0.00001 -0.00014 -0.00044 -0.00058 0.59006 D72 -1.18586 -0.00002 -0.00081 -0.00036 -0.00117 -1.18703 D73 -0.57576 -0.00001 -0.00085 0.00005 -0.00080 -0.57656 D74 0.65705 0.00002 -0.00108 0.00026 -0.00082 0.65623 D75 -1.44566 -0.00003 -0.00116 -0.00005 -0.00121 -1.44687 D76 -0.21285 0.00000 -0.00139 0.00016 -0.00122 -0.21408 D77 -0.88409 0.00000 0.00090 -0.00018 0.00073 -0.88336 D78 0.17163 -0.00001 0.00015 -0.00001 0.00014 0.17177 D79 0.21364 -0.00001 0.00141 -0.00018 0.00123 0.21487 D80 1.26935 -0.00003 0.00067 -0.00002 0.00065 1.27000 D81 1.28603 0.00000 0.00078 -0.00014 0.00064 1.28667 D82 0.19875 0.00001 0.00024 0.00005 0.00029 0.19904 D83 0.21289 0.00000 0.00142 -0.00019 0.00124 0.21413 D84 -0.87440 0.00000 0.00088 0.00000 0.00089 -0.87351 D85 -0.60424 0.00002 -0.00019 0.00037 0.00019 -0.60405 D86 0.62336 0.00000 -0.00173 0.00009 -0.00164 0.62171 D87 -1.43793 0.00003 0.00020 0.00042 0.00062 -1.43731 D88 -0.21034 0.00000 -0.00134 0.00013 -0.00121 -0.21155 D89 -2.10506 0.00000 0.00048 0.00032 0.00079 -2.10427 D90 0.11927 0.00001 0.00067 0.00012 0.00079 0.12006 D91 -1.39135 0.00000 0.00006 0.00032 0.00038 -1.39097 D92 0.83299 0.00001 0.00025 0.00012 0.00038 0.83337 D93 0.43058 0.00002 -0.00011 0.00097 0.00087 0.43145 D94 -0.26648 -0.00001 -0.00199 0.00047 -0.00151 -0.26799 D95 -0.44864 0.00003 0.00143 0.00025 0.00168 -0.44696 D96 -1.14569 -0.00001 -0.00045 -0.00025 -0.00070 -1.14640 D97 -3.13012 0.00000 0.00033 0.00007 0.00040 -3.12973 D98 0.01045 0.00000 0.00033 0.00007 0.00039 0.01085 D99 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D100 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D101 3.13002 0.00000 -0.00033 -0.00004 -0.00037 3.12965 D102 -0.01108 0.00000 -0.00031 -0.00005 -0.00036 -0.01144 D103 -0.00020 0.00000 0.00002 0.00002 0.00003 -0.00017 D104 -3.14130 0.00000 0.00003 0.00001 0.00004 -3.14126 D105 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 D106 3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14155 D107 -3.14050 0.00000 -0.00001 -0.00001 -0.00002 -3.14053 D108 0.00106 0.00000 -0.00001 -0.00002 -0.00002 0.00103 D109 0.00017 0.00000 -0.00002 -0.00002 -0.00004 0.00013 D110 -3.14151 0.00000 -0.00002 -0.00001 -0.00003 -3.14155 D111 3.14124 0.00000 -0.00004 -0.00001 -0.00004 3.14120 D112 -0.00044 0.00000 -0.00004 0.00000 -0.00004 -0.00048 D113 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00003 D114 3.14127 0.00000 0.00001 0.00004 0.00005 3.14132 D115 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D116 -0.00030 0.00000 0.00001 0.00004 0.00005 -0.00024 D117 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 D118 -3.14136 0.00000 0.00000 -0.00002 -0.00002 -3.14138 D119 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14153 D120 0.00033 0.00000 0.00001 -0.00003 -0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.012295 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-2.059474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:38:05 2008, MaxMem= 1009254400 cpu: 9.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.702782 -0.223413 -0.064770 2 29 0 -0.920982 0.028085 6.417725 3 29 0 2.285883 0.128051 4.011425 4 29 0 -1.934206 -0.205628 4.190946 5 29 0 0.264131 -1.309706 4.280221 6 29 0 1.489859 -1.307101 2.035787 7 29 0 -0.860845 -0.708362 2.013436 8 29 0 -1.402944 1.672288 2.527610 9 29 0 0.963417 1.084257 2.075324 10 29 0 0.108034 1.240528 4.506790 11 7 0 0.339405 -0.127444 -2.075868 12 6 0 1.369960 -0.119005 -2.966190 13 6 0 -0.936310 -0.056807 -2.548721 14 6 0 1.162309 -0.040005 -4.351808 15 1 0 2.369261 -0.176027 -2.545665 16 6 0 -1.222803 0.024397 -3.920110 17 1 0 -1.726244 -0.066140 -1.804350 18 6 0 -0.156463 0.033086 -4.839571 19 1 0 2.013710 -0.036212 -5.024998 20 1 0 -2.254527 0.078996 -4.252736 21 1 0 -0.348118 0.095358 -5.907068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.687495 0.000000 3 Cu 4.386924 4.010518 0.000000 4 Cu 5.006509 2.457598 4.237065 0.000000 5 Cu 4.500154 2.786234 2.495371 2.461634 0.000000 6 Cu 2.491226 5.176510 2.568358 4.193111 2.557323 7 Cu 2.645570 4.465841 3.820137 2.479193 2.601058 8 Cu 3.840338 4.250728 4.265421 2.564273 3.839671 9 Cu 2.521494 4.850042 2.532140 3.812594 3.328909 10 Cu 4.836942 2.486074 2.495199 2.522275 2.565034 11 N 2.045915 8.588008 6.396030 6.666962 6.465545 12 C 2.978971 9.660637 7.041808 7.883502 7.426378 13 C 2.980670 8.966861 7.311102 6.814768 7.045940 14 C 4.315496 10.969393 8.440043 9.088151 8.771020 15 H 2.989020 9.550378 6.564667 7.993912 7.232532 16 C 4.316588 10.342240 8.673573 8.145442 8.440156 17 H 2.991829 8.261952 7.068106 6.000523 6.521507 18 C 4.858273 11.283227 9.182276 9.206931 9.227708 19 H 5.133950 11.813233 9.042014 10.027381 9.553529 20 H 5.135776 10.753589 9.429427 8.454548 9.004637 21 H 5.944615 12.338282 10.262336 10.226248 10.301937 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425860 0.000000 8 Cu 4.181741 2.495143 0.000000 9 Cu 2.448938 2.558367 2.479920 0.000000 10 Cu 3.808637 3.309640 2.527178 2.582272 0.000000 11 N 4.429542 4.301217 5.240880 4.369211 6.727279 12 C 5.142540 5.488215 6.409334 5.199036 7.699755 13 C 5.335471 4.609067 5.382997 5.127649 7.249412 14 C 6.520291 6.712390 7.539155 6.527752 9.012549 15 H 4.800248 5.612697 6.586647 4.991819 7.540352 16 C 6.678632 5.989567 6.657408 6.469010 8.617584 17 H 5.160422 3.966970 4.678946 4.858967 6.700930 18 C 7.195625 6.928896 7.649578 7.083421 9.427743 19 H 7.193349 7.632457 8.463710 7.264512 9.803911 20 H 7.448974 6.467395 7.016898 7.170081 9.146593 21 H 8.272484 7.977671 8.645412 8.149639 10.486560 11 12 13 14 15 11 N 0.000000 12 C 1.361906 0.000000 13 C 1.362361 2.344574 0.000000 14 C 2.421718 1.403317 2.766876 0.000000 15 H 2.084079 1.085677 3.307721 2.176554 0.000000 16 C 2.421730 2.766396 1.403346 2.424721 3.851259 17 H 2.084319 3.307438 1.085436 3.851489 4.163506 18 C 2.812420 2.421291 2.421618 1.407982 3.418334 19 H 3.392490 2.158694 3.851621 1.085395 2.508597 20 H 3.392618 3.851144 2.158659 3.420343 4.935438 21 H 3.898771 3.412698 3.412860 2.172221 4.330915 16 17 18 19 20 16 C 0.000000 17 H 2.176715 0.000000 18 C 1.408036 3.418570 0.000000 19 H 3.420449 4.935659 2.179182 0.000000 20 H 1.085392 2.508932 2.179073 4.339068 0.000000 21 H 2.172121 4.331005 1.086352 2.524597 2.524178 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3027931 0.0891140 0.0811992 Leave Link 202 at Wed Jul 30 07:38:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.5225159062 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:38:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6721 LenP2D= 26052. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 07:38:46 2008, MaxMem= 1009254400 cpu: 29.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:38:58 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 07:39:12 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08221569649 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08221569649 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.93D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=1.29D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.25D-05 CP: 1.00D+00 E= -2210.08222303285 Delta-E= -0.000007336360 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08222303285 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-01 0.938D+00 Coeff: 0.624D-01 0.938D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=3.02D-04 DE=-7.34D-06 OVMax= 3.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.02D+00 E= -2210.08222221399 Delta-E= 0.000000818858 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08222303285 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.720D+00 0.308D+00 Coeff: -0.281D-01 0.720D+00 0.308D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=2.01D-04 DE= 8.19D-07 OVMax= 1.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 1.00D+00 1.04D+00 4.06D-01 E= -2210.08222337783 Delta-E= -0.000001163838 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08222337783 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.351D+00 0.180D+00 0.487D+00 Coeff: -0.174D-01 0.351D+00 0.180D+00 0.487D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=4.35D-05 DE=-1.16D-06 OVMax= 1.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.05D+00 4.40D-01 7.87D-01 E= -2210.08222340165 Delta-E= -0.000000023818 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08222340165 IErMin= 5 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.804D-01 0.593D-01 0.381D+00 0.485D+00 Coeff: -0.564D-02 0.804D-01 0.593D-01 0.381D+00 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=2.45D-05 DE=-2.38D-08 OVMax= 9.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.23D-07 CP: 1.00D+00 1.05D+00 4.54D-01 8.19D-01 7.73D-01 E= -2210.08222340881 Delta-E= -0.000000007168 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08222340881 IErMin= 6 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 8.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-04-0.264D-01-0.384D-03 0.185D+00 0.381D+00 0.460D+00 Coeff: 0.593D-04-0.264D-01-0.384D-03 0.185D+00 0.381D+00 0.460D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=8.59D-06 DE=-7.17D-09 OVMax= 4.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.05D+00 4.62D-01 8.79D-01 9.00D-01 CP: 7.41D-01 E= -2210.08222341150 Delta-E= -0.000000002690 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08222341150 IErMin= 7 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.410D-01-0.140D-01 0.775D-01 0.214D+00 0.336D+00 Coeff-Com: 0.427D+00 Coeff: 0.135D-02-0.410D-01-0.140D-01 0.775D-01 0.214D+00 0.336D+00 Coeff: 0.427D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=5.26D-06 DE=-2.69D-09 OVMax= 2.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.05D+00 4.65D-01 9.12D-01 9.26D-01 CP: 7.61D-01 7.88D-01 E= -2210.08222341198 Delta-E= -0.000000000479 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08222341198 IErMin= 8 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 3.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.246D-01-0.104D-01 0.136D-01 0.626D-01 0.112D+00 Coeff-Com: 0.278D+00 0.568D+00 Coeff: 0.105D-02-0.246D-01-0.104D-01 0.136D-01 0.626D-01 0.112D+00 Coeff: 0.278D+00 0.568D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.54D-06 DE=-4.79D-10 OVMax= 1.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.05D+00 4.68D-01 9.28D-01 9.43D-01 CP: 7.78D-01 9.47D-01 8.96D-01 E= -2210.08222341214 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08222341214 IErMin= 9 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 5.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.375D-02-0.231D-02-0.120D-01-0.200D-01-0.318D-01 Coeff-Com: 0.322D-01 0.376D+00 0.661D+00 Coeff: 0.277D-03-0.375D-02-0.231D-02-0.120D-01-0.200D-01-0.318D-01 Coeff: 0.322D-01 0.376D+00 0.661D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.09D-06 DE=-1.59D-10 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.05D+00 4.70D-01 9.35D-01 9.58D-01 CP: 8.01D-01 9.67D-01 1.03D+00 9.59D-01 E= -2210.08222341214 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08222341214 IErMin=10 ErrMin= 7.68D-08 ErrMax= 7.68D-08 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04 0.573D-03-0.157D-03-0.853D-02-0.191D-01-0.366D-01 Coeff-Com: -0.210D-01 0.180D+00 0.479D+00 0.426D+00 Coeff: 0.510D-04 0.573D-03-0.157D-03-0.853D-02-0.191D-01-0.366D-01 Coeff: -0.210D-01 0.180D+00 0.479D+00 0.426D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.35D-07 DE= 9.09D-13 OVMax= 2.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.05D+00 4.70D-01 9.36D-01 9.63D-01 CP: 8.05D-01 9.81D-01 1.07D+00 1.01D+00 7.25D-01 E= -2210.08222341223 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08222341223 IErMin=11 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.124D-02 0.381D-03-0.294D-02-0.822D-02-0.186D-01 Coeff-Com: -0.207D-01 0.351D-01 0.174D+00 0.299D+00 0.540D+00 Coeff: -0.261D-04 0.124D-02 0.381D-03-0.294D-02-0.822D-02-0.186D-01 Coeff: -0.207D-01 0.351D-01 0.174D+00 0.299D+00 0.540D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=2.12D-07 DE=-9.09D-11 OVMax= 9.20D-07 SCF Done: E(RB+HF-LYP) = -2210.08222341 A.U. after 11 cycles Convg = 0.9764D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056833627D+03 PE=-1.267077013276D+04 EE= 5.296108559814D+03 Leave Link 502 at Wed Jul 30 07:46:32 2008, MaxMem= 1009254400 cpu: 1682.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6721 LenP2D= 26052. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 07:46:53 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:47:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 07:49:36 2008, MaxMem= 1009254400 cpu: 562.2 (Enter /share/apps//g03/l716.exe) Dipole = 4.45512316D-02 1.40914214D-02-3.93552958D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000102911 -0.000039241 -0.000014144 2 29 0.000012937 -0.000156547 -0.000140171 3 29 -0.000051973 -0.000030584 0.000061879 4 29 -0.000113650 0.000024054 0.000098252 5 29 0.000027536 0.000078307 0.000172739 6 29 0.000109990 -0.000041613 -0.000060416 7 29 -0.000088487 0.000104766 0.000173929 8 29 -0.000141005 0.000007651 0.000041605 9 29 0.000205684 0.000118604 -0.000011350 10 29 0.000054244 -0.000025589 -0.000194334 11 7 0.000017072 0.000012295 -0.000507691 12 6 -0.000413855 0.000006207 0.000369471 13 6 0.000539245 -0.000058266 0.000294438 14 6 0.000010236 0.000004191 -0.000155224 15 1 0.000093414 0.000002002 -0.000040662 16 6 -0.000035743 0.000005742 -0.000190725 17 1 -0.000105157 0.000001834 -0.000003784 18 6 0.000003513 -0.000010757 0.000216747 19 1 0.000015201 0.000002714 -0.000023663 20 1 -0.000025111 -0.000003202 -0.000012906 21 1 -0.000011180 -0.000002568 -0.000073991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539245 RMS 0.000148786 Leave Link 716 at Wed Jul 30 07:49:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358082 RMS 0.000046617 Search for a local minimum. Step number 65 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 Trust test= 1.44D+00 RLast= 2.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00202 0.00437 0.00597 0.01091 Eigenvalues --- 0.01347 0.01559 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02142 0.02177 0.02208 0.02359 Eigenvalues --- 0.02642 0.02983 0.03118 0.03889 0.04170 Eigenvalues --- 0.05209 0.06007 0.06302 0.07026 0.07565 Eigenvalues --- 0.07893 0.07944 0.08233 0.08983 0.09476 Eigenvalues --- 0.09535 0.09596 0.10252 0.11191 0.11512 Eigenvalues --- 0.11780 0.12186 0.15465 0.16001 0.16006 Eigenvalues --- 0.16042 0.16140 0.18231 0.22023 0.22753 Eigenvalues --- 0.24600 0.33178 0.33630 0.33968 0.33988 Eigenvalues --- 0.36424 0.41037 0.44316 0.45540 0.46035 Eigenvalues --- 0.54722 0.718421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86260947D-06. Quartic linear search produced a step of 0.79430. Iteration 1 RMS(Cart)= 0.00176427 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70774 0.00002 0.00207 0.00048 0.00255 4.71029 R2 4.99940 0.00008 -0.00115 0.00043 -0.00073 4.99868 R3 7.25719 0.00007 -0.00008 0.00092 0.00084 7.25803 R4 4.76493 0.00003 0.00155 0.00060 0.00215 4.76709 R5 3.86622 0.00011 0.00056 0.00026 0.00082 3.86704 R6 7.57878 -0.00001 -0.00259 0.00011 -0.00248 7.57630 R7 4.64419 -0.00007 0.00379 -0.00096 0.00283 4.64702 R8 5.26522 -0.00014 -0.00572 -0.00174 -0.00746 5.25776 R9 4.69800 0.00006 -0.00268 0.00140 -0.00128 4.69672 R10 4.71557 -0.00002 0.00192 -0.00006 0.00186 4.71743 R11 4.85349 -0.00002 -0.00360 -0.00083 -0.00444 4.84906 R12 4.78505 0.00002 0.00244 0.00035 0.00279 4.78784 R13 4.71524 -0.00003 0.00216 0.00038 0.00254 4.71778 R14 4.65181 0.00005 0.00065 0.00014 0.00080 4.65261 R15 4.68500 -0.00002 -0.00001 -0.00015 -0.00016 4.68484 R16 4.84577 0.00002 0.00072 0.00054 0.00127 4.84704 R17 4.76641 0.00002 0.00172 0.00001 0.00173 4.76814 R18 4.83264 0.00006 -0.00011 0.00072 0.00061 4.83325 R19 4.91529 0.00000 0.00284 0.00040 0.00324 4.91852 R20 4.58421 0.00007 -0.00055 0.00073 0.00018 4.58439 R21 4.62782 0.00002 -0.00035 0.00035 0.00000 4.62782 R22 4.71514 -0.00005 -0.00073 -0.00023 -0.00096 4.71417 R23 4.68637 0.00011 -0.00085 0.00099 0.00014 4.68651 R24 4.77567 -0.00002 0.00025 -0.00040 -0.00015 4.77553 R25 4.87979 -0.00003 0.00044 -0.00035 0.00009 4.87988 R26 2.57363 -0.00032 -0.00020 -0.00021 -0.00041 2.57322 R27 2.57449 -0.00036 -0.00012 -0.00023 -0.00035 2.57414 R28 2.65188 0.00011 0.00010 0.00008 0.00018 2.65207 R29 2.05163 0.00007 0.00007 0.00005 0.00012 2.05175 R30 2.65194 0.00014 0.00004 0.00011 0.00015 2.65209 R31 2.05118 0.00007 0.00007 0.00005 0.00012 2.05130 R32 2.66070 -0.00007 -0.00007 -0.00001 -0.00008 2.66062 R33 2.05110 0.00003 0.00002 0.00001 0.00003 2.05113 R34 2.66080 -0.00010 0.00000 -0.00005 -0.00005 2.66075 R35 2.05109 0.00003 0.00002 0.00001 0.00003 2.05113 R36 2.05291 0.00007 0.00006 0.00005 0.00012 2.05302 A1 1.38857 0.00000 -0.00071 -0.00001 -0.00071 1.38786 A2 2.70300 -0.00002 0.00025 -0.00048 -0.00025 2.70275 A3 1.03496 0.00000 0.00008 -0.00007 0.00001 1.03496 A4 2.31284 0.00001 0.00183 0.00085 0.00268 2.31552 A5 2.14481 0.00002 0.00140 0.00080 0.00220 2.14701 A6 2.54691 0.00002 -0.00029 0.00027 -0.00003 2.54688 A7 1.35758 0.00003 0.00113 0.00013 0.00125 1.35883 A8 1.01033 -0.00001 0.00064 0.00012 0.00076 1.01109 A9 1.77192 -0.00001 -0.00050 -0.00008 -0.00059 1.77134 A10 1.62138 0.00001 -0.00016 0.00010 -0.00006 1.62132 A11 1.44728 0.00002 0.00012 0.00028 0.00040 1.44768 A12 1.07963 -0.00001 -0.00091 -0.00002 -0.00092 1.07870 A13 1.70250 -0.00001 -0.00091 -0.00004 -0.00095 1.70156 A14 2.26089 -0.00003 -0.00178 -0.00017 -0.00195 2.25894 A15 2.01825 0.00002 -0.00114 0.00035 -0.00079 2.01747 A16 1.73855 -0.00001 -0.00009 0.00013 0.00004 1.73859 A17 1.08098 -0.00003 -0.00069 0.00000 -0.00069 1.08029 A18 1.44617 -0.00004 -0.00047 -0.00035 -0.00082 1.44535 A19 2.63972 0.00002 -0.00063 0.00018 -0.00045 2.63927 A20 1.95369 -0.00001 0.00083 -0.00007 0.00077 1.95445 A21 2.05016 0.00002 0.00079 0.00009 0.00088 2.05104 A22 1.69445 0.00000 -0.00064 -0.00023 -0.00086 1.69359 A23 1.97768 0.00001 -0.00082 -0.00003 -0.00085 1.97683 A24 2.09838 0.00001 0.00116 0.00026 0.00141 2.09979 A25 2.20066 -0.00001 0.00052 -0.00004 0.00047 2.20112 A26 1.74112 -0.00002 0.00157 -0.00012 0.00146 1.74258 A27 1.45432 0.00000 0.00102 0.00014 0.00116 1.45548 A28 1.10496 0.00000 0.00023 -0.00009 0.00014 1.10510 A29 2.71088 0.00003 0.00096 0.00042 0.00138 2.71226 A30 2.06161 0.00000 0.00056 0.00010 0.00066 2.06227 A31 2.05047 0.00002 -0.00050 0.00006 -0.00044 2.05004 A32 1.70617 0.00002 -0.00027 0.00025 -0.00002 1.70616 A33 2.03099 0.00002 -0.00045 0.00021 -0.00024 2.03075 A34 1.76192 0.00000 -0.00015 -0.00012 -0.00027 1.76165 A35 1.68755 -0.00003 0.00012 -0.00022 -0.00010 1.68746 A36 1.71362 0.00001 0.00063 -0.00002 0.00061 1.71423 A37 1.08022 0.00000 0.00031 -0.00004 0.00026 1.08049 A38 1.43889 -0.00003 -0.00006 -0.00026 -0.00032 1.43858 A39 2.10261 -0.00001 -0.00087 -0.00022 -0.00109 2.10152 A40 2.49198 -0.00004 -0.00087 -0.00033 -0.00121 2.49077 A41 2.03583 -0.00002 0.00026 -0.00011 0.00015 2.03598 A42 2.02596 -0.00002 -0.00047 -0.00008 -0.00056 2.02540 A43 1.71682 -0.00002 -0.00131 -0.00015 -0.00146 1.71536 A44 2.02397 -0.00002 0.00118 -0.00012 0.00106 2.02504 A45 2.55235 0.00001 0.00048 -0.00023 0.00025 2.55260 A46 2.01110 0.00003 0.00034 -0.00002 0.00032 2.01142 A47 2.02923 0.00004 -0.00001 0.00035 0.00034 2.02957 A48 1.68666 0.00005 0.00009 0.00042 0.00051 1.68716 A49 2.10424 0.00005 -0.00011 0.00031 0.00020 2.10444 A50 2.10589 -0.00009 0.00014 -0.00039 -0.00025 2.10564 A51 2.07299 0.00004 -0.00003 0.00008 0.00005 2.07304 A52 2.13396 0.00005 0.00008 0.00001 0.00009 2.13405 A53 2.02969 0.00005 0.00017 0.00016 0.00033 2.03002 A54 2.11953 -0.00010 -0.00025 -0.00017 -0.00042 2.11912 A55 2.13335 0.00005 0.00006 0.00001 0.00008 2.13342 A56 2.02974 0.00005 0.00009 0.00019 0.00028 2.03002 A57 2.12010 -0.00010 -0.00015 -0.00021 -0.00035 2.11974 A58 2.07553 -0.00007 -0.00007 -0.00007 -0.00014 2.07539 A59 2.09039 0.00004 0.00001 0.00004 0.00005 2.09044 A60 2.11726 0.00003 0.00007 0.00003 0.00010 2.11736 A61 2.07589 -0.00006 -0.00006 -0.00007 -0.00014 2.07575 A62 2.09030 0.00004 0.00004 0.00003 0.00008 2.09037 A63 2.11700 0.00003 0.00002 0.00004 0.00006 2.11706 A64 2.07465 -0.00001 0.00003 0.00004 0.00007 2.07471 A65 2.10439 0.00000 0.00002 -0.00003 -0.00001 2.10438 A66 2.10415 0.00001 -0.00005 -0.00001 -0.00006 2.10409 D1 -0.89138 0.00000 -0.00080 0.00012 -0.00068 -0.89206 D2 0.34459 0.00000 0.00119 0.00025 0.00144 0.34602 D3 2.68403 -0.00001 -0.00518 -0.00166 -0.00683 2.67719 D4 -2.36319 -0.00001 -0.00319 -0.00153 -0.00472 -2.36791 D5 0.30951 0.00001 0.00027 -0.00011 0.00016 0.30967 D6 -0.97775 -0.00001 -0.00036 -0.00030 -0.00066 -0.97842 D7 -2.12854 -0.00002 0.00032 -0.00057 -0.00025 -2.12879 D8 2.86738 -0.00004 -0.00032 -0.00076 -0.00108 2.86630 D9 -0.65516 -0.00001 -0.00121 -0.00012 -0.00132 -0.65648 D10 0.39256 -0.00001 -0.00089 -0.00017 -0.00106 0.39149 D11 2.27223 -0.00002 0.00077 0.00038 0.00115 2.27338 D12 -2.96324 -0.00002 0.00108 0.00033 0.00141 -2.96183 D13 1.43236 -0.00002 -0.00007 -0.00023 -0.00030 1.43206 D14 0.09439 0.00001 0.00092 -0.00001 0.00090 0.09529 D15 -2.72736 0.00001 0.00326 0.00126 0.00452 -2.72284 D16 2.21785 0.00003 0.00426 0.00147 0.00573 2.22358 D17 -1.16146 0.00001 0.00345 0.00142 0.00487 -1.15659 D18 1.99211 0.00001 0.00378 0.00139 0.00517 1.99728 D19 -2.91367 0.00000 -0.00062 -0.00011 -0.00073 -2.91440 D20 0.23990 -0.00001 -0.00030 -0.00014 -0.00043 0.23947 D21 2.49483 0.00001 -0.00145 -0.00046 -0.00192 2.49291 D22 -0.63478 0.00000 -0.00113 -0.00049 -0.00163 -0.63641 D23 1.67925 -0.00004 -0.00339 -0.00162 -0.00500 1.67424 D24 -1.45037 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0.00001 -0.00058 0.08770 D43 -1.30018 0.00001 -0.00041 0.00012 -0.00029 -1.30047 D44 0.82654 -0.00003 -0.00128 -0.00035 -0.00164 0.82490 D45 -0.25523 0.00001 -0.00094 0.00011 -0.00083 -0.25606 D46 -1.45305 -0.00002 -0.00097 -0.00020 -0.00118 -1.45423 D47 0.63190 0.00003 -0.00049 0.00050 0.00000 0.63190 D48 -0.56593 0.00001 -0.00053 0.00019 -0.00034 -0.56627 D49 0.56965 -0.00001 -0.00181 -0.00024 -0.00206 0.56759 D50 -0.62288 -0.00001 -0.00044 0.00008 -0.00036 -0.62324 D51 -0.26377 0.00001 -0.00109 0.00009 -0.00101 -0.26478 D52 -1.45630 0.00002 0.00028 0.00041 0.00069 -1.45561 D53 -1.16261 -0.00002 0.00014 -0.00026 -0.00012 -1.16273 D54 0.13229 -0.00001 0.00071 -0.00019 0.00051 0.13280 D55 -0.45388 -0.00001 -0.00076 0.00022 -0.00054 -0.45441 D56 0.84102 0.00001 -0.00019 0.00029 0.00010 0.84112 D57 1.97772 -0.00004 -0.00112 -0.00026 -0.00138 1.97635 D58 1.26671 -0.00004 -0.00153 -0.00027 -0.00179 1.26492 D59 0.73468 0.00000 0.00132 0.00005 0.00137 0.73605 D60 0.02367 0.00000 0.00092 0.00003 0.00095 0.02462 D61 0.25862 -0.00001 0.00099 -0.00012 0.00087 0.25948 D62 1.30004 0.00002 0.00130 0.00017 0.00148 1.30152 D63 -0.85403 -0.00003 0.00011 -0.00043 -0.00032 -0.85435 D64 0.18739 0.00000 0.00042 -0.00013 0.00029 0.18768 D65 -0.99162 0.00001 -0.00300 -0.00014 -0.00314 -0.99477 D66 -0.17154 0.00002 -0.00206 0.00011 -0.00195 -0.17349 D67 0.05679 0.00000 -0.00081 -0.00032 -0.00112 0.05567 D68 0.87687 0.00002 0.00013 -0.00006 0.00007 0.87694 D69 2.37619 0.00005 -0.00038 0.00060 0.00022 2.37641 D70 0.59910 0.00002 -0.00085 0.00016 -0.00069 0.59840 D71 0.59006 0.00001 -0.00046 0.00020 -0.00026 0.58980 D72 -1.18703 -0.00002 -0.00093 -0.00024 -0.00117 -1.18821 D73 -0.57656 -0.00001 -0.00063 -0.00014 -0.00077 -0.57733 D74 0.65623 0.00002 -0.00065 0.00018 -0.00047 0.65576 D75 -1.44687 -0.00003 -0.00096 -0.00038 -0.00133 -1.44820 D76 -0.21408 0.00000 -0.00097 -0.00006 -0.00103 -0.21511 D77 -0.88336 0.00001 0.00058 0.00015 0.00073 -0.88263 D78 0.17177 -0.00001 0.00011 -0.00009 0.00002 0.17179 D79 0.21487 -0.00001 0.00098 -0.00003 0.00095 0.21582 D80 1.27000 -0.00004 0.00051 -0.00027 0.00024 1.27024 D81 1.28667 0.00001 0.00051 0.00017 0.00068 1.28735 D82 0.19904 0.00001 0.00023 0.00022 0.00045 0.19948 D83 0.21413 -0.00001 0.00098 0.00003 0.00101 0.21514 D84 -0.87351 0.00000 0.00071 0.00007 0.00078 -0.87273 D85 -0.60405 0.00002 0.00015 0.00029 0.00044 -0.60360 D86 0.62171 0.00000 -0.00131 -0.00012 -0.00143 0.62029 D87 -1.43731 0.00003 0.00049 0.00040 0.00090 -1.43641 D88 -0.21155 0.00001 -0.00096 -0.00001 -0.00097 -0.21252 D89 -2.10427 0.00000 0.00063 0.00038 0.00101 -2.10326 D90 0.12006 0.00000 0.00063 -0.00010 0.00053 0.12059 D91 -1.39097 0.00000 0.00030 0.00030 0.00060 -1.39037 D92 0.83337 0.00000 0.00030 -0.00018 0.00012 0.83348 D93 0.43145 0.00002 0.00069 0.00047 0.00116 0.43261 D94 -0.26799 -0.00001 -0.00120 0.00015 -0.00105 -0.26904 D95 -0.44696 0.00002 0.00133 0.00040 0.00173 -0.44523 D96 -1.14640 0.00000 -0.00056 0.00008 -0.00048 -1.14688 D97 -3.12973 0.00000 0.00032 -0.00003 0.00029 -3.12944 D98 0.01085 0.00000 0.00031 -0.00002 0.00029 0.01113 D99 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D100 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D101 3.12965 0.00000 -0.00029 0.00003 -0.00027 3.12938 D102 -0.01144 0.00000 -0.00029 0.00003 -0.00026 -0.01170 D103 -0.00017 0.00000 0.00003 0.00000 0.00002 -0.00015 D104 -3.14126 0.00000 0.00003 0.00000 0.00003 -3.14123 D105 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 D106 3.14155 0.00000 -0.00002 0.00000 -0.00003 3.14153 D107 -3.14053 0.00000 -0.00002 0.00000 -0.00002 -3.14055 D108 0.00103 0.00000 -0.00002 -0.00001 -0.00003 0.00101 D109 0.00013 0.00000 -0.00003 0.00001 -0.00002 0.00011 D110 -3.14155 0.00000 -0.00003 0.00000 -0.00002 -3.14157 D111 3.14120 0.00000 -0.00003 0.00001 -0.00002 3.14117 D112 -0.00048 0.00000 -0.00003 0.00000 -0.00003 -0.00051 D113 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D114 3.14132 0.00000 0.00004 0.00001 0.00005 3.14137 D115 -3.14159 0.00000 0.00002 0.00001 0.00003 -3.14156 D116 -0.00024 0.00000 0.00004 0.00002 0.00006 -0.00018 D117 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D118 -3.14138 0.00000 -0.00001 -0.00002 -0.00003 -3.14141 D119 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D120 0.00030 0.00000 -0.00002 -0.00001 -0.00003 0.00027 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.011153 0.001800 NO RMS Displacement 0.001764 0.001200 NO Predicted change in Energy=-1.646635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:49:59 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.698268 -0.223507 -0.064750 2 29 0 -0.915080 0.026431 6.419560 3 29 0 2.287716 0.126755 4.010049 4 29 0 -1.934636 -0.205614 4.193843 5 29 0 0.264255 -1.309549 4.282869 6 29 0 1.488130 -1.305854 2.037055 7 29 0 -0.862601 -0.706813 2.015422 8 29 0 -1.403627 1.673338 2.530562 9 29 0 0.962338 1.085666 2.075347 10 29 0 0.109324 1.240116 4.507814 11 7 0 0.337629 -0.127798 -2.076795 12 6 0 1.369100 -0.118951 -2.965716 13 6 0 -0.937377 -0.057419 -2.551069 14 6 0 1.163228 -0.039777 -4.351688 15 1 0 2.368098 -0.175777 -2.544284 16 6 0 -1.222404 0.023921 -3.922834 17 1 0 -1.728434 -0.067036 -1.807800 18 6 0 -0.154955 0.033028 -4.840961 19 1 0 2.015490 -0.035634 -5.023813 20 1 0 -2.253768 0.078291 -4.256668 21 1 0 -0.345383 0.095381 -5.908736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.686675 0.000000 3 Cu 4.387825 4.009203 0.000000 4 Cu 5.006806 2.459096 4.239398 0.000000 5 Cu 4.502182 2.782286 2.496356 2.462055 0.000000 6 Cu 2.492577 5.172692 2.566010 4.192563 2.557648 7 Cu 2.645186 4.465068 3.820716 2.479108 2.602770 8 Cu 3.840784 4.251504 4.266944 2.564943 3.840576 9 Cu 2.522633 4.849625 2.533615 3.814169 3.331296 10 Cu 4.837085 2.485399 2.496544 2.523189 2.564253 11 N 2.046350 8.589593 6.396664 6.670093 6.468945 12 C 2.979355 9.660332 7.040279 7.885522 7.428338 13 C 2.980722 8.971049 7.313235 6.819848 7.050848 14 C 4.315992 10.970120 8.438652 9.091225 8.773600 15 H 2.989766 9.548332 6.561804 7.994796 7.233369 16 C 4.316830 10.346959 8.675376 8.151098 8.445227 17 H 2.991921 8.267994 7.072084 6.006782 6.527702 18 C 4.858600 11.286149 9.182363 9.211508 9.231605 19 H 5.134460 11.812826 9.039421 10.029833 9.555313 20 H 5.135930 10.759954 9.432181 8.461299 9.010563 21 H 5.945004 12.341645 10.262382 10.231247 10.306033 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425954 0.000000 8 Cu 4.181076 2.494634 0.000000 9 Cu 2.448937 2.558706 2.479994 0.000000 10 Cu 3.806274 3.308654 2.527100 2.582322 0.000000 11 N 4.431166 4.303725 5.244407 4.370702 6.729071 12 C 5.143018 5.489791 6.411660 5.198930 7.699854 13 C 5.337842 4.613040 5.388495 5.130232 7.253069 14 C 6.521086 6.714835 7.542472 6.527921 9.013303 15 H 4.800010 5.613407 6.587807 4.990830 7.539158 16 C 6.680987 5.993856 6.663313 6.471366 8.621396 17 H 5.163707 3.971902 4.685699 4.862901 6.706190 18 C 7.197183 6.932396 7.654355 7.084610 9.430085 19 H 7.193568 7.634442 8.466376 7.263918 9.803720 20 H 7.451753 6.472314 7.023774 7.173044 9.151513 21 H 8.274106 7.981435 8.650525 8.150851 10.489123 11 12 13 14 15 11 N 0.000000 12 C 1.361687 0.000000 13 C 1.362178 2.344260 0.000000 14 C 2.421673 1.403414 2.766782 0.000000 15 H 2.084143 1.085740 3.307600 2.176446 0.000000 16 C 2.421690 2.766294 1.403423 2.424709 3.851232 17 H 2.084387 3.307292 1.085501 3.851470 4.163629 18 C 2.812315 2.421236 2.421563 1.407940 3.418204 19 H 3.392436 2.158824 3.851539 1.085411 2.508393 20 H 3.392589 3.851056 2.158789 3.420356 4.935429 21 H 3.898729 3.412734 3.412877 2.172228 4.330825 16 17 18 19 20 16 C 0.000000 17 H 2.176628 0.000000 18 C 1.408008 3.418467 0.000000 19 H 3.420476 4.935655 2.179215 0.000000 20 H 1.085409 2.508795 2.179097 4.339130 0.000000 21 H 2.172114 4.330922 1.086414 2.524673 2.524194 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3028331 0.0890720 0.0811678 Leave Link 202 at Wed Jul 30 07:50:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3643.1229851790 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:50:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6721 LenP2D= 26049. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 07:50:38 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:50:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 07:51:03 2008, MaxMem= 1009254400 cpu: 8.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08221873767 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08221873767 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 3.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=1.14D-03 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 E= -2210.08222547201 Delta-E= -0.000006734344 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08222547201 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-01 0.923D+00 Coeff: 0.772D-01 0.923D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=3.36D-04 DE=-6.73D-06 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.01D+00 E= -2210.08222462824 Delta-E= 0.000000843772 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08222547201 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.714D+00 0.313D+00 Coeff: -0.264D-01 0.714D+00 0.313D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=2.17D-04 DE= 8.44D-07 OVMax= 2.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.04D+00 3.97D-01 E= -2210.08222580659 Delta-E= -0.000001178348 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08222580659 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.386D+00 0.197D+00 0.435D+00 Coeff: -0.184D-01 0.386D+00 0.197D+00 0.435D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.59D-05 DE=-1.18D-06 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.05D+00 4.32D-01 7.32D-01 E= -2210.08222583705 Delta-E= -0.000000030465 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08222583705 IErMin= 5 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02 0.103D+00 0.686D-01 0.345D+00 0.489D+00 Coeff: -0.663D-02 0.103D+00 0.686D-01 0.345D+00 0.489D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=2.46D-05 DE=-3.05D-08 OVMax= 9.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 1.00D+00 1.05D+00 4.46D-01 7.78D-01 7.34D-01 E= -2210.08222584516 Delta-E= -0.000000008113 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08222584516 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03-0.218D-01 0.944D-03 0.171D+00 0.383D+00 0.466D+00 Coeff: -0.263D-03-0.218D-01 0.944D-03 0.171D+00 0.383D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=7.99D-06 DE=-8.11D-09 OVMax= 4.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.05D+00 4.52D-01 8.27D-01 8.65D-01 CP: 8.07D-01 E= -2210.08222584767 Delta-E= -0.000000002508 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08222584767 IErMin= 7 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.397D-01-0.142D-01 0.668D-01 0.207D+00 0.329D+00 Coeff-Com: 0.450D+00 Coeff: 0.120D-02-0.397D-01-0.142D-01 0.668D-01 0.207D+00 0.329D+00 Coeff: 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.52D-06 DE=-2.51D-09 OVMax= 2.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.05D+00 4.55D-01 8.61D-01 8.98D-01 CP: 8.14D-01 8.02D-01 E= -2210.08222584817 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08222584817 IErMin= 8 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.249D-01-0.107D-01 0.109D-01 0.645D-01 0.112D+00 Coeff-Com: 0.294D+00 0.554D+00 Coeff: 0.101D-02-0.249D-01-0.107D-01 0.109D-01 0.645D-01 0.112D+00 Coeff: 0.294D+00 0.554D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.50D-06 DE=-4.97D-10 OVMax= 1.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.71D-08 CP: 1.00D+00 1.05D+00 4.59D-01 8.74D-01 9.22D-01 CP: 8.24D-01 9.69D-01 8.79D-01 E= -2210.08222584826 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08222584826 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.510D-02-0.290D-02-0.105D-01-0.162D-01-0.211D-01 Coeff-Com: 0.407D-01 0.377D+00 0.638D+00 Coeff: 0.328D-03-0.510D-02-0.290D-02-0.105D-01-0.162D-01-0.211D-01 Coeff: 0.407D-01 0.377D+00 0.638D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=1.05D-06 DE=-8.82D-11 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.05D+00 4.60D-01 8.82D-01 9.34D-01 CP: 8.51D-01 9.84D-01 1.03D+00 9.72D-01 E= -2210.08222584818 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08222584826 IErMin=10 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04 0.574D-03-0.156D-03-0.748D-02-0.186D-01-0.318D-01 Coeff-Com: -0.300D-01 0.166D+00 0.470D+00 0.452D+00 Coeff: 0.548D-04 0.574D-03-0.156D-03-0.748D-02-0.186D-01-0.318D-01 Coeff: -0.300D-01 0.166D+00 0.470D+00 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.44D-07 DE= 8.00D-11 OVMax= 2.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.05D+00 4.60D-01 8.82D-01 9.37D-01 CP: 8.59D-01 1.00D+00 1.07D+00 1.00D+00 7.29D-01 E= -2210.08222584826 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08222584826 IErMin=11 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D-01 BMatC= 8.53D-13 BMatP= 5.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.129D-02 0.398D-03-0.315D-02-0.924D-02-0.192D-01 Coeff-Com: -0.267D-01 0.434D-01 0.200D+00 0.329D+00 0.484D+00 Coeff: -0.204D-04 0.129D-02 0.398D-03-0.315D-02-0.924D-02-0.192D-01 Coeff: -0.267D-01 0.434D-01 0.200D+00 0.329D+00 0.484D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.10D-07 DE=-8.73D-11 OVMax= 9.33D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.69D-09 CP: 1.00D+00 1.05D+00 4.60D-01 8.82D-01 9.39D-01 CP: 8.57D-01 1.01D+00 1.09D+00 1.02D+00 7.97D-01 CP: 6.16D-01 E= -2210.08222584814 Delta-E= 0.000000000129 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08222584826 IErMin=12 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 8.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.822D-03 0.299D-03-0.804D-03-0.323D-02-0.806D-02 Coeff-Com: -0.142D-01-0.266D-02 0.563D-01 0.148D+00 0.346D+00 0.478D+00 Coeff: -0.246D-04 0.822D-03 0.299D-03-0.804D-03-0.323D-02-0.806D-02 Coeff: -0.142D-01-0.266D-02 0.563D-01 0.148D+00 0.346D+00 0.478D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=7.78D-08 DE= 1.29D-10 OVMax= 3.71D-07 SCF Done: E(RB+HF-LYP) = -2210.08222585 A.U. after 12 cycles Convg = 0.3862D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521058615282D+03 PE=-1.266997670436D+04 EE= 5.295712878047D+03 Leave Link 502 at Wed Jul 30 07:58:53 2008, MaxMem= 1009254400 cpu: 1804.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6721 LenP2D= 26049. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 07:59:15 2008, MaxMem= 1009254400 cpu: 42.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:59:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 08:01:59 2008, MaxMem= 1009254400 cpu: 565.6 (Enter /share/apps//g03/l716.exe) Dipole = 4.37332472D-02 1.46367015D-02-3.93579084D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000062190 -0.000028318 0.000048451 2 29 -0.000026725 -0.000179568 -0.000156932 3 29 -0.000151180 0.000005660 0.000083518 4 29 -0.000019375 0.000051158 0.000122670 5 29 0.000041024 0.000111890 0.000119610 6 29 0.000045225 -0.000060189 -0.000122460 7 29 -0.000040040 0.000084105 0.000178589 8 29 -0.000152766 0.000010712 0.000077560 9 29 0.000197645 0.000076768 -0.000028598 10 29 0.000092422 -0.000027518 -0.000244125 11 7 0.000017316 0.000001087 -0.000310712 12 6 -0.000198149 0.000005920 0.000190013 13 6 0.000300827 -0.000044963 0.000207239 14 6 0.000016168 0.000000802 -0.000070299 15 1 0.000041490 0.000003684 -0.000020601 16 6 -0.000016610 0.000001587 -0.000120805 17 1 -0.000054875 -0.000000525 -0.000011330 18 6 -0.000020781 -0.000006479 0.000110890 19 1 0.000004138 0.000001205 -0.000012954 20 1 -0.000011509 -0.000004051 -0.000004339 21 1 -0.000002056 -0.000002966 -0.000035385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310712 RMS 0.000104946 Leave Link 716 at Wed Jul 30 08:02:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214377 RMS 0.000032870 Search for a local minimum. Step number 66 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 Trust test= 1.48D+00 RLast= 2.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00176 0.00428 0.00581 0.01138 Eigenvalues --- 0.01264 0.01589 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02141 0.02177 0.02208 0.02355 Eigenvalues --- 0.02543 0.03078 0.03386 0.03737 0.03928 Eigenvalues --- 0.05201 0.06018 0.06388 0.06588 0.07503 Eigenvalues --- 0.07892 0.07931 0.08335 0.08718 0.09417 Eigenvalues --- 0.09581 0.09586 0.10294 0.11023 0.11203 Eigenvalues --- 0.11685 0.12145 0.15603 0.16001 0.16005 Eigenvalues --- 0.16085 0.16140 0.17640 0.22022 0.22557 Eigenvalues --- 0.24624 0.33178 0.33630 0.33968 0.33979 Eigenvalues --- 0.36457 0.41036 0.44068 0.45475 0.45992 Eigenvalues --- 0.54723 0.652981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04909755D-06. Quartic linear search produced a step of 0.91191. Iteration 1 RMS(Cart)= 0.00215485 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71029 -0.00003 0.00233 -0.00033 0.00200 4.71229 R2 4.99868 0.00005 -0.00066 0.00097 0.00031 4.99898 R3 7.25803 0.00007 0.00077 0.00203 0.00280 7.26083 R4 4.76709 -0.00001 0.00196 0.00032 0.00229 4.76938 R5 3.86704 0.00006 0.00075 0.00013 0.00088 3.86792 R6 7.57630 -0.00003 -0.00227 -0.00055 -0.00282 7.57348 R7 4.64702 -0.00010 0.00258 -0.00157 0.00101 4.64803 R8 5.25776 -0.00013 -0.00680 -0.00192 -0.00872 5.24904 R9 4.69672 0.00009 -0.00116 0.00169 0.00053 4.69725 R10 4.71743 -0.00004 0.00170 -0.00050 0.00120 4.71863 R11 4.84906 0.00000 -0.00405 -0.00060 -0.00465 4.84441 R12 4.78784 -0.00001 0.00254 0.00025 0.00279 4.79063 R13 4.71778 -0.00006 0.00232 -0.00028 0.00204 4.71982 R14 4.65261 0.00002 0.00073 0.00007 0.00080 4.65341 R15 4.68484 -0.00002 -0.00015 -0.00022 -0.00037 4.68447 R16 4.84704 0.00000 0.00115 0.00040 0.00156 4.84860 R17 4.76814 0.00000 0.00158 -0.00025 0.00133 4.76946 R18 4.83325 0.00005 0.00056 0.00055 0.00112 4.83437 R19 4.91852 -0.00004 0.00295 0.00016 0.00311 4.92163 R20 4.58439 0.00005 0.00016 0.00056 0.00072 4.58511 R21 4.62782 0.00002 0.00000 0.00042 0.00042 4.62824 R22 4.71417 -0.00004 -0.00088 -0.00027 -0.00115 4.71303 R23 4.68651 0.00011 0.00013 0.00146 0.00159 4.68810 R24 4.77553 -0.00004 -0.00013 -0.00076 -0.00089 4.77463 R25 4.87988 -0.00004 0.00009 -0.00017 -0.00008 4.87980 R26 2.57322 -0.00016 -0.00038 -0.00012 -0.00050 2.57272 R27 2.57414 -0.00021 -0.00032 -0.00016 -0.00048 2.57367 R28 2.65207 0.00005 0.00017 0.00004 0.00021 2.65227 R29 2.05175 0.00003 0.00011 0.00002 0.00013 2.05188 R30 2.65209 0.00009 0.00013 0.00008 0.00021 2.65230 R31 2.05130 0.00003 0.00011 0.00003 0.00014 2.05144 R32 2.66062 -0.00002 -0.00007 0.00000 -0.00007 2.66055 R33 2.05113 0.00001 0.00003 0.00001 0.00003 2.05116 R34 2.66075 -0.00006 -0.00005 -0.00004 -0.00009 2.66066 R35 2.05113 0.00001 0.00003 0.00001 0.00004 2.05116 R36 2.05302 0.00004 0.00011 0.00003 0.00014 2.05316 A1 1.38786 0.00001 -0.00065 -0.00009 -0.00074 1.38712 A2 2.70275 -0.00003 -0.00023 -0.00057 -0.00081 2.70194 A3 1.03496 0.00000 0.00001 -0.00012 -0.00011 1.03486 A4 2.31552 0.00001 0.00244 0.00074 0.00318 2.31870 A5 2.14701 0.00002 0.00200 0.00085 0.00285 2.14986 A6 2.54688 0.00002 -0.00003 0.00026 0.00022 2.54710 A7 1.35883 0.00002 0.00114 0.00011 0.00125 1.36008 A8 1.01109 -0.00001 0.00069 0.00016 0.00085 1.01195 A9 1.77134 0.00000 -0.00053 -0.00004 -0.00057 1.77077 A10 1.62132 0.00002 -0.00006 0.00034 0.00028 1.62160 A11 1.44768 0.00002 0.00037 0.00046 0.00082 1.44850 A12 1.07870 -0.00001 -0.00084 0.00017 -0.00068 1.07803 A13 1.70156 0.00000 -0.00086 0.00006 -0.00080 1.70075 A14 2.25894 -0.00002 -0.00177 -0.00013 -0.00191 2.25704 A15 2.01747 0.00002 -0.00072 0.00048 -0.00024 2.01723 A16 1.73859 0.00000 0.00004 0.00019 0.00023 1.73883 A17 1.08029 -0.00002 -0.00063 0.00009 -0.00054 1.07975 A18 1.44535 -0.00004 -0.00075 -0.00041 -0.00116 1.44419 A19 2.63927 0.00003 -0.00041 0.00025 -0.00016 2.63911 A20 1.95445 -0.00001 0.00070 -0.00014 0.00056 1.95501 A21 2.05104 0.00001 0.00080 -0.00008 0.00072 2.05176 A22 1.69359 0.00000 -0.00078 -0.00026 -0.00104 1.69255 A23 1.97683 0.00001 -0.00077 0.00000 -0.00077 1.97606 A24 2.09979 0.00000 0.00129 0.00021 0.00150 2.10129 A25 2.20112 -0.00001 0.00043 0.00022 0.00064 2.20177 A26 1.74258 -0.00003 0.00133 -0.00034 0.00099 1.74357 A27 1.45548 0.00000 0.00106 0.00023 0.00129 1.45677 A28 1.10510 0.00000 0.00013 -0.00009 0.00004 1.10514 A29 2.71226 0.00003 0.00126 0.00050 0.00176 2.71403 A30 2.06227 0.00000 0.00060 -0.00012 0.00049 2.06276 A31 2.05004 0.00003 -0.00040 0.00010 -0.00029 2.04974 A32 1.70616 0.00002 -0.00002 0.00033 0.00031 1.70647 A33 2.03075 0.00003 -0.00022 0.00036 0.00014 2.03089 A34 1.76165 0.00000 -0.00025 -0.00021 -0.00046 1.76119 A35 1.68746 -0.00003 -0.00009 -0.00043 -0.00052 1.68694 A36 1.71423 0.00001 0.00056 -0.00001 0.00054 1.71478 A37 1.08049 0.00000 0.00024 -0.00011 0.00013 1.08062 A38 1.43858 -0.00003 -0.00029 -0.00031 -0.00060 1.43798 A39 2.10152 -0.00001 -0.00099 -0.00034 -0.00134 2.10018 A40 2.49077 -0.00003 -0.00110 -0.00032 -0.00143 2.48935 A41 2.03598 -0.00003 0.00014 -0.00044 -0.00030 2.03567 A42 2.02540 -0.00002 -0.00051 -0.00020 -0.00071 2.02470 A43 1.71536 -0.00001 -0.00133 -0.00021 -0.00154 1.71381 A44 2.02504 -0.00002 0.00097 -0.00021 0.00076 2.02580 A45 2.55260 0.00000 0.00022 -0.00033 -0.00010 2.55249 A46 2.01142 0.00003 0.00029 -0.00005 0.00024 2.01166 A47 2.02957 0.00004 0.00031 0.00049 0.00080 2.03037 A48 1.68716 0.00004 0.00046 0.00052 0.00098 1.68815 A49 2.10444 0.00003 0.00018 0.00014 0.00032 2.10476 A50 2.10564 -0.00007 -0.00023 -0.00021 -0.00044 2.10521 A51 2.07304 0.00004 0.00004 0.00007 0.00011 2.07315 A52 2.13405 0.00002 0.00008 -0.00001 0.00007 2.13413 A53 2.03002 0.00003 0.00030 0.00009 0.00038 2.03040 A54 2.11912 -0.00004 -0.00038 -0.00008 -0.00046 2.11866 A55 2.13342 0.00002 0.00007 0.00000 0.00007 2.13349 A56 2.03002 0.00004 0.00025 0.00014 0.00039 2.03041 A57 2.11974 -0.00006 -0.00032 -0.00014 -0.00046 2.11928 A58 2.07539 -0.00004 -0.00013 -0.00004 -0.00017 2.07522 A59 2.09044 0.00003 0.00004 0.00003 0.00008 2.09052 A60 2.11736 0.00001 0.00009 0.00001 0.00009 2.11745 A61 2.07575 -0.00003 -0.00012 -0.00005 -0.00017 2.07558 A62 2.09037 0.00002 0.00007 0.00002 0.00009 2.09046 A63 2.11706 0.00002 0.00005 0.00003 0.00008 2.11714 A64 2.07471 0.00000 0.00006 0.00003 0.00009 2.07480 A65 2.10438 0.00000 -0.00001 -0.00003 -0.00004 2.10434 A66 2.10409 0.00001 -0.00005 0.00000 -0.00005 2.10404 D1 -0.89206 0.00001 -0.00062 0.00005 -0.00056 -0.89263 D2 0.34602 -0.00001 0.00131 0.00011 0.00142 0.34745 D3 2.67719 0.00000 -0.00623 -0.00121 -0.00744 2.66975 D4 -2.36791 -0.00002 -0.00430 -0.00116 -0.00545 -2.37336 D5 0.30967 0.00000 0.00015 -0.00084 -0.00069 0.30898 D6 -0.97842 -0.00001 -0.00061 -0.00060 -0.00121 -0.97963 D7 -2.12879 -0.00002 -0.00023 -0.00124 -0.00146 -2.13026 D8 2.86630 -0.00004 -0.00098 -0.00100 -0.00198 2.86432 D9 -0.65648 0.00000 -0.00121 0.00011 -0.00109 -0.65757 D10 0.39149 0.00000 -0.00097 0.00002 -0.00095 0.39054 D11 2.27338 -0.00001 0.00105 0.00033 0.00139 2.27477 D12 -2.96183 -0.00001 0.00129 0.00024 0.00154 -2.96029 D13 1.43206 -0.00002 -0.00027 -0.00025 -0.00052 1.43154 D14 0.09529 0.00001 0.00082 0.00039 0.00121 0.09651 D15 -2.72284 0.00000 0.00412 0.00098 0.00511 -2.71773 D16 2.22358 0.00003 0.00522 0.00161 0.00684 2.23042 D17 -1.15659 0.00001 0.00444 0.00087 0.00531 -1.15128 D18 1.99728 0.00000 0.00471 0.00076 0.00547 2.00275 D19 -2.91440 0.00000 -0.00066 -0.00022 -0.00088 -2.91528 D20 0.23947 -0.00001 -0.00040 -0.00032 -0.00072 0.23875 D21 2.49291 0.00001 -0.00175 -0.00039 -0.00214 2.49077 D22 -0.63641 0.00000 -0.00148 -0.00049 -0.00198 -0.63838 D23 1.67424 -0.00004 -0.00456 -0.00145 -0.00601 1.66823 D24 -1.45508 -0.00004 -0.00430 -0.00155 -0.00585 -1.46092 D25 -0.51047 -0.00003 -0.00011 -0.00051 -0.00061 -0.51108 D26 0.48955 -0.00002 0.00011 -0.00029 -0.00018 0.48937 D27 0.23217 0.00002 -0.00047 0.00033 -0.00014 0.23203 D28 -0.99165 0.00002 0.00086 0.00014 0.00100 -0.99066 D29 0.00164 -0.00002 0.00205 -0.00015 0.00190 0.00353 D30 -1.02785 -0.00001 0.00125 0.00016 0.00140 -1.02645 D31 1.52900 0.00003 -0.00011 0.00022 0.00011 1.52911 D32 0.29327 0.00000 -0.00154 -0.00029 -0.00183 0.29144 D33 -0.80858 -0.00001 0.00192 -0.00002 0.00190 -0.80669 D34 0.20508 -0.00001 0.00079 -0.00023 0.00056 0.20563 D35 0.26791 -0.00002 0.00092 -0.00029 0.00063 0.26854 D36 1.28157 -0.00003 -0.00020 -0.00050 -0.00071 1.28086 D37 1.76584 0.00000 0.00059 0.00029 0.00088 1.76672 D38 0.60053 0.00001 0.00053 0.00024 0.00076 0.60129 D39 1.12660 -0.00002 0.00039 -0.00019 0.00021 1.12681 D40 -0.03871 -0.00001 0.00033 -0.00024 0.00009 -0.03862 D41 -2.03767 0.00005 0.00070 0.00057 0.00127 -2.03640 D42 0.08770 0.00001 -0.00053 0.00013 -0.00040 0.08730 D43 -1.30047 0.00002 -0.00026 0.00024 -0.00002 -1.30049 D44 0.82490 -0.00002 -0.00149 -0.00020 -0.00169 0.82321 D45 -0.25606 0.00002 -0.00076 0.00025 -0.00051 -0.25657 D46 -1.45423 -0.00001 -0.00107 -0.00015 -0.00122 -1.45545 D47 0.63190 0.00004 0.00000 0.00065 0.00065 0.63255 D48 -0.56627 0.00001 -0.00031 0.00025 -0.00006 -0.56633 D49 0.56759 0.00000 -0.00188 -0.00010 -0.00198 0.56561 D50 -0.62324 -0.00001 -0.00033 0.00010 -0.00023 -0.62347 D51 -0.26478 0.00002 -0.00092 0.00027 -0.00065 -0.26542 D52 -1.45561 0.00002 0.00063 0.00048 0.00111 -1.45450 D53 -1.16273 -0.00003 -0.00011 0.00025 0.00014 -1.16259 D54 0.13280 -0.00002 0.00047 -0.00021 0.00025 0.13305 D55 -0.45441 0.00000 -0.00049 0.00091 0.00042 -0.45400 D56 0.84112 0.00001 0.00009 0.00045 0.00054 0.84165 D57 1.97635 -0.00003 -0.00125 -0.00040 -0.00165 1.97470 D58 1.26492 -0.00002 -0.00163 -0.00018 -0.00181 1.26311 D59 0.73605 -0.00001 0.00125 -0.00019 0.00106 0.73711 D60 0.02462 0.00000 0.00087 0.00003 0.00090 0.02552 D61 0.25948 -0.00002 0.00079 -0.00027 0.00052 0.26000 D62 1.30152 0.00001 0.00135 0.00011 0.00145 1.30297 D63 -0.85435 -0.00003 -0.00029 -0.00058 -0.00087 -0.85522 D64 0.18768 0.00000 0.00026 -0.00019 0.00007 0.18775 D65 -0.99477 0.00003 -0.00287 0.00014 -0.00273 -0.99750 D66 -0.17349 0.00003 -0.00178 0.00031 -0.00147 -0.17496 D67 0.05567 0.00001 -0.00102 -0.00025 -0.00127 0.05439 D68 0.87694 0.00002 0.00006 -0.00007 -0.00001 0.87693 D69 2.37641 0.00005 0.00020 0.00085 0.00106 2.37747 D70 0.59840 0.00002 -0.00063 0.00016 -0.00047 0.59793 D71 0.58980 0.00002 -0.00024 0.00055 0.00031 0.59012 D72 -1.18821 -0.00001 -0.00107 -0.00015 -0.00122 -1.18942 D73 -0.57733 -0.00001 -0.00070 -0.00020 -0.00090 -0.57824 D74 0.65576 0.00002 -0.00043 0.00016 -0.00027 0.65550 D75 -1.44820 -0.00003 -0.00122 -0.00053 -0.00175 -1.44995 D76 -0.21511 0.00000 -0.00094 -0.00017 -0.00111 -0.21622 D77 -0.88263 0.00001 0.00067 0.00028 0.00094 -0.88169 D78 0.17179 -0.00001 0.00002 -0.00017 -0.00015 0.17164 D79 0.21582 -0.00001 0.00087 0.00003 0.00090 0.21672 D80 1.27024 -0.00004 0.00022 -0.00042 -0.00020 1.27004 D81 1.28735 0.00001 0.00062 0.00030 0.00092 1.28827 D82 0.19948 0.00002 0.00041 0.00029 0.00070 0.20018 D83 0.21514 -0.00001 0.00092 0.00013 0.00105 0.21619 D84 -0.87273 0.00000 0.00071 0.00012 0.00082 -0.87190 D85 -0.60360 0.00002 0.00040 0.00026 0.00067 -0.60294 D86 0.62029 0.00000 -0.00130 -0.00023 -0.00153 0.61876 D87 -1.43641 0.00003 0.00082 0.00042 0.00124 -1.43518 D88 -0.21252 0.00001 -0.00089 -0.00007 -0.00096 -0.21348 D89 -2.10326 0.00000 0.00092 0.00042 0.00134 -2.10192 D90 0.12059 0.00000 0.00048 -0.00020 0.00028 0.12088 D91 -1.39037 0.00000 0.00054 0.00033 0.00087 -1.38950 D92 0.83348 0.00000 0.00011 -0.00029 -0.00019 0.83330 D93 0.43261 0.00000 0.00106 0.00017 0.00124 0.43385 D94 -0.26904 -0.00001 -0.00096 -0.00017 -0.00112 -0.27016 D95 -0.44523 0.00002 0.00158 0.00054 0.00212 -0.44311 D96 -1.14688 0.00000 -0.00044 0.00020 -0.00024 -1.14712 D97 -3.12944 0.00000 0.00026 -0.00010 0.00017 -3.12927 D98 0.01113 0.00000 0.00026 -0.00011 0.00015 0.01128 D99 0.00011 0.00000 0.00000 0.00001 0.00000 0.00011 D100 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D101 3.12938 0.00000 -0.00024 0.00010 -0.00014 3.12924 D102 -0.01170 0.00000 -0.00024 0.00009 -0.00015 -0.01185 D103 -0.00015 0.00000 0.00002 0.00000 0.00002 -0.00013 D104 -3.14123 0.00000 0.00002 -0.00002 0.00001 -3.14123 D105 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 D106 3.14153 0.00000 -0.00002 0.00000 -0.00003 3.14150 D107 -3.14055 0.00000 -0.00002 0.00001 -0.00001 -3.14055 D108 0.00101 0.00000 -0.00003 0.00001 -0.00001 0.00099 D109 0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00010 D110 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D111 3.14117 0.00000 -0.00002 0.00002 -0.00001 3.14117 D112 -0.00051 0.00000 -0.00003 0.00002 -0.00001 -0.00052 D113 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D114 3.14137 0.00000 0.00005 0.00001 0.00006 3.14143 D115 -3.14156 0.00000 0.00003 0.00000 0.00003 -3.14154 D116 -0.00018 0.00000 0.00005 0.00001 0.00006 -0.00012 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 -3.14141 0.00000 -0.00003 -0.00001 -0.00004 -3.14145 D119 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D120 0.00027 0.00000 -0.00003 -0.00001 -0.00004 0.00024 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012313 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-1.730188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 08:02:23 2008, MaxMem= 1009254400 cpu: 7.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.693005 -0.222983 -0.064798 2 29 0 -0.908564 0.023109 6.421695 3 29 0 2.289332 0.124853 4.008218 4 29 0 -1.934767 -0.205195 4.198055 5 29 0 0.264407 -1.309635 4.285486 6 29 0 1.485763 -1.304432 2.037632 7 29 0 -0.865054 -0.704112 2.018189 8 29 0 -1.404698 1.675353 2.535006 9 29 0 0.961271 1.087612 2.075334 10 29 0 0.111132 1.239691 4.508911 11 7 0 0.335722 -0.127851 -2.077943 12 6 0 1.368240 -0.118654 -2.965242 13 6 0 -0.938461 -0.058044 -2.553787 14 6 0 1.164371 -0.039663 -4.351631 15 1 0 2.366894 -0.175021 -2.542757 16 6 0 -1.221861 0.023069 -3.926018 17 1 0 -1.730819 -0.067902 -1.811801 18 6 0 -0.153168 0.032541 -4.842621 19 1 0 2.017586 -0.035197 -5.022571 20 1 0 -2.252826 0.076973 -4.261219 21 1 0 -0.342193 0.094689 -5.910732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.685819 0.000000 3 Cu 4.388475 4.007713 0.000000 4 Cu 5.007736 2.459632 4.241223 0.000000 5 Cu 4.504385 2.777671 2.496989 2.462478 0.000000 6 Cu 2.493634 5.168672 2.563550 4.192347 2.558239 7 Cu 2.645348 4.463363 3.820673 2.478915 2.604414 8 Cu 3.842267 4.252342 4.268520 2.565768 3.841906 9 Cu 2.523845 4.849773 2.535092 3.816324 3.334244 10 Cu 4.837025 2.485678 2.497621 2.523891 2.563684 11 N 2.046816 8.591559 6.397016 6.674523 6.472629 12 C 2.979832 9.660151 7.038242 7.888610 7.430339 13 C 2.980596 8.975898 7.315190 6.826540 7.056133 14 C 4.316565 10.971124 8.436806 9.095559 8.776250 15 H 2.990733 9.546166 6.558294 7.996483 7.234135 16 C 4.316975 10.352454 8.677035 8.158486 8.450673 17 H 2.991821 8.274953 7.076114 6.014883 6.534503 18 C 4.858899 11.289621 9.182140 9.217616 9.235700 19 H 5.135104 11.812577 9.036294 10.033441 9.557079 20 H 5.135936 10.767293 9.434886 8.469953 9.016945 21 H 5.945375 12.345633 10.262134 10.237861 10.310332 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426335 0.000000 8 Cu 4.181060 2.494026 0.000000 9 Cu 2.449161 2.559102 2.480836 0.000000 10 Cu 3.803865 3.306812 2.526627 2.582278 0.000000 11 N 4.432257 4.307231 5.249753 4.372456 6.731067 12 C 5.142823 5.492262 6.415635 5.198857 7.699895 13 C 5.339613 4.617981 5.396096 5.133251 7.257235 14 C 6.521167 6.718234 7.547660 6.528238 9.014171 15 H 4.799159 5.614949 6.590332 4.989668 7.537632 16 C 6.682709 5.999141 6.671454 6.474221 8.625837 17 H 5.166580 3.977831 4.694680 4.867482 6.712226 18 C 7.198019 6.936870 7.661237 7.086132 9.432827 19 H 7.193070 7.637366 8.470831 7.263385 9.803523 20 H 7.453915 6.478192 7.032980 7.176609 9.157259 21 H 8.274989 7.986191 8.657823 8.152433 10.492163 11 12 13 14 15 11 N 0.000000 12 C 1.361425 0.000000 13 C 1.361926 2.343894 0.000000 14 C 2.421589 1.403523 2.766674 0.000000 15 H 2.084211 1.085808 3.307442 2.176329 0.000000 16 C 2.421615 2.766188 1.403536 2.424703 3.851209 17 H 2.084471 3.307139 1.085574 3.851450 4.163775 18 C 2.812149 2.421176 2.421499 1.407904 3.418065 19 H 3.392357 2.158985 3.851446 1.085429 2.508195 20 H 3.392525 3.850966 2.158960 3.420382 4.935425 21 H 3.898636 3.412771 3.412908 2.172229 4.330721 16 17 18 19 20 16 C 0.000000 17 H 2.176517 0.000000 18 C 1.407962 3.418325 0.000000 19 H 3.420503 4.935652 2.179253 0.000000 20 H 1.085428 2.508611 2.179121 4.339200 0.000000 21 H 2.172104 4.330814 1.086486 2.524729 2.524227 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3028884 0.0890189 0.0811307 Leave Link 202 at Wed Jul 30 08:02:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6698973108 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 08:02:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6720 LenP2D= 26045. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 08:03:03 2008, MaxMem= 1009254400 cpu: 23.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 08:03:14 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 08:03:28 2008, MaxMem= 1009254400 cpu: 9.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08221833946 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08221833946 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 5.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=1.40D-03 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.55D-05 CP: 1.00D+00 E= -2210.08222797316 Delta-E= -0.000009633701 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08222797316 IErMin= 2 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-01 0.937D+00 Coeff: 0.633D-01 0.937D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.46D-04 DE=-9.63D-06 OVMax= 3.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.02D+00 E= -2210.08222679628 Delta-E= 0.000001176879 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08222797316 IErMin= 2 ErrMin= 2.57D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.723D+00 0.304D+00 Coeff: -0.264D-01 0.723D+00 0.304D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=2.57D-04 DE= 1.18D-06 OVMax= 2.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.15D-06 CP: 1.00D+00 1.05D+00 3.78D-01 E= -2210.08222839209 Delta-E= -0.000001595807 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08222839209 IErMin= 4 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.394D+00 0.194D+00 0.430D+00 Coeff: -0.182D-01 0.394D+00 0.194D+00 0.430D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.20D-05 DE=-1.60D-06 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.05D+00 4.22D-01 6.84D-01 E= -2210.08222843638 Delta-E= -0.000000044295 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08222843638 IErMin= 5 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-02 0.108D+00 0.669D-01 0.337D+00 0.495D+00 Coeff: -0.655D-02 0.108D+00 0.669D-01 0.337D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.81D-05 DE=-4.43D-08 OVMax= 9.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.58D-07 CP: 1.00D+00 1.05D+00 4.32D-01 7.53D-01 7.25D-01 E= -2210.08222844658 Delta-E= -0.000000010203 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08222844658 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.247D-01-0.914D-03 0.169D+00 0.395D+00 0.461D+00 Coeff: -0.119D-03-0.247D-01-0.914D-03 0.169D+00 0.395D+00 0.461D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=8.26D-06 DE=-1.02D-08 OVMax= 5.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.06D+00 4.35D-01 7.95D-01 8.54D-01 CP: 8.12D-01 E= -2210.08222844972 Delta-E= -0.000000003140 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08222844972 IErMin= 7 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.363D-01-0.121D-01 0.670D-01 0.209D+00 0.308D+00 Coeff-Com: 0.463D+00 Coeff: 0.101D-02-0.363D-01-0.121D-01 0.670D-01 0.209D+00 0.308D+00 Coeff: 0.463D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.76D-06 DE=-3.14D-09 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.06D+00 4.39D-01 8.25D-01 8.84D-01 CP: 8.08D-01 8.07D-01 E= -2210.08222845033 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08222845033 IErMin= 8 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-03-0.227D-01-0.903D-02 0.127D-01 0.693D-01 0.111D+00 Coeff-Com: 0.316D+00 0.522D+00 Coeff: 0.860D-03-0.227D-01-0.903D-02 0.127D-01 0.693D-01 0.111D+00 Coeff: 0.316D+00 0.522D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.40D-06 DE=-6.11D-10 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.06D+00 4.42D-01 8.33D-01 9.07D-01 CP: 8.19D-01 9.57D-01 8.80D-01 E= -2210.08222845040 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08222845040 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.451D-02-0.248D-02-0.107D-01-0.168D-01-0.180D-01 Coeff-Com: 0.577D-01 0.366D+00 0.628D+00 Coeff: 0.285D-03-0.451D-02-0.248D-02-0.107D-01-0.168D-01-0.180D-01 Coeff: 0.577D-01 0.366D+00 0.628D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=1.17D-06 DE=-6.18D-11 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.06D+00 4.43D-01 8.40D-01 9.19D-01 CP: 8.45D-01 9.88D-01 1.05D+00 9.73D-01 E= -2210.08222845039 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08222845040 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-04 0.951D-03-0.496D-04-0.828D-02-0.213D-01-0.306D-01 Coeff-Com: -0.288D-01 0.160D+00 0.473D+00 0.455D+00 Coeff: 0.403D-04 0.951D-03-0.496D-04-0.828D-02-0.213D-01-0.306D-01 Coeff: -0.288D-01 0.160D+00 0.473D+00 0.455D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.57D-07 DE= 8.19D-12 OVMax= 3.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.06D+00 4.43D-01 8.41D-01 9.21D-01 CP: 8.55D-01 1.01D+00 1.09D+00 1.01D+00 7.10D-01 E= -2210.08222845041 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08222845041 IErMin=11 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.140D-02 0.405D-03-0.365D-02-0.108D-01-0.188D-01 Coeff-Com: -0.299D-01 0.429D-01 0.200D+00 0.330D+00 0.489D+00 Coeff: -0.221D-04 0.140D-02 0.405D-03-0.365D-02-0.108D-01-0.188D-01 Coeff: -0.299D-01 0.429D-01 0.200D+00 0.330D+00 0.489D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.29D-07 DE=-2.00D-11 OVMax= 1.23D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 1.00D+00 1.06D+00 4.43D-01 8.41D-01 9.23D-01 CP: 8.55D-01 1.02D+00 1.11D+00 1.03D+00 7.93D-01 CP: 6.47D-01 E= -2210.08222845036 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08222845041 IErMin=12 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.785D-03 0.271D-03-0.900D-03-0.339D-02-0.729D-02 Coeff-Com: -0.157D-01-0.428D-02 0.463D-01 0.136D+00 0.340D+00 0.508D+00 Coeff: -0.223D-04 0.785D-03 0.271D-03-0.900D-03-0.339D-02-0.729D-02 Coeff: -0.157D-01-0.428D-02 0.463D-01 0.136D+00 0.340D+00 0.508D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=8.97D-08 DE= 4.64D-11 OVMax= 5.10D-07 SCF Done: E(RB+HF-LYP) = -2210.08222845 A.U. after 12 cycles Convg = 0.4606D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521060501706D+03 PE=-1.266907627317D+04 EE= 5.295263645700D+03 Leave Link 502 at Wed Jul 30 08:11:11 2008, MaxMem= 1009254400 cpu: 1790.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6720 LenP2D= 26045. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 08:11:33 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 08:11:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 08:14:16 2008, MaxMem= 1009254400 cpu: 563.7 (Enter /share/apps//g03/l716.exe) Dipole = 4.29054043D-02 1.52905568D-02-3.93630164D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000013184 -0.000007485 0.000106829 2 29 -0.000033986 -0.000177450 -0.000152886 3 29 -0.000222940 0.000047471 0.000108239 4 29 0.000042002 0.000073938 0.000108255 5 29 0.000048275 0.000136114 0.000060988 6 29 -0.000048140 -0.000066206 -0.000164256 7 29 0.000036268 0.000058726 0.000164754 8 29 -0.000140320 0.000003531 0.000102796 9 29 0.000156948 0.000027336 -0.000051525 10 29 0.000122325 -0.000046261 -0.000257947 11 7 0.000025852 -0.000015660 -0.000054676 12 6 0.000052273 0.000008618 -0.000027249 13 6 -0.000001403 -0.000027379 0.000065998 14 6 0.000016936 -0.000003173 0.000026559 15 1 -0.000016912 0.000004831 0.000003173 16 6 0.000003840 -0.000003334 -0.000023092 17 1 0.000005549 -0.000002890 -0.000014493 18 6 -0.000036167 -0.000001662 -0.000016207 19 1 -0.000007372 -0.000000408 0.000000371 20 1 0.000003794 -0.000005171 0.000004986 21 1 0.000006364 -0.000003486 0.000009384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257947 RMS 0.000079574 Leave Link 716 at Wed Jul 30 08:14:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114655 RMS 0.000024778 Search for a local minimum. Step number 67 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Trust test= 1.50D+00 RLast= 2.46D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00163 0.00420 0.00576 0.01144 Eigenvalues --- 0.01252 0.01412 0.02057 0.02064 0.02097 Eigenvalues --- 0.02115 0.02140 0.02177 0.02208 0.02289 Eigenvalues --- 0.02391 0.03078 0.03208 0.03469 0.03952 Eigenvalues --- 0.05182 0.05833 0.06022 0.06462 0.07418 Eigenvalues --- 0.07818 0.07923 0.08138 0.08526 0.09302 Eigenvalues --- 0.09550 0.09624 0.10219 0.10592 0.11225 Eigenvalues --- 0.11737 0.12132 0.15777 0.16001 0.16004 Eigenvalues --- 0.16082 0.16139 0.17760 0.22021 0.22689 Eigenvalues --- 0.24564 0.33178 0.33634 0.33968 0.34002 Eigenvalues --- 0.36500 0.41031 0.44126 0.45533 0.45943 Eigenvalues --- 0.54657 0.700871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54617543D-06. Quartic linear search produced a step of 0.99276. Iteration 1 RMS(Cart)= 0.00293801 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71229 -0.00007 0.00198 -0.00127 0.00072 4.71300 R2 4.99898 0.00002 0.00031 0.00155 0.00186 5.00084 R3 7.26083 0.00006 0.00278 0.00310 0.00588 7.26672 R4 4.76938 -0.00005 0.00227 -0.00014 0.00214 4.77151 R5 3.86792 0.00001 0.00087 -0.00009 0.00079 3.86871 R6 7.57348 -0.00005 -0.00280 -0.00129 -0.00409 7.56939 R7 4.64803 -0.00010 0.00100 -0.00243 -0.00142 4.64661 R8 5.24904 -0.00011 -0.00866 -0.00220 -0.01087 5.23817 R9 4.69725 0.00009 0.00052 0.00212 0.00265 4.69990 R10 4.71863 -0.00006 0.00119 -0.00102 0.00017 4.71879 R11 4.84441 0.00001 -0.00462 -0.00038 -0.00500 4.83940 R12 4.79063 -0.00003 0.00277 0.00012 0.00290 4.79353 R13 4.71982 -0.00010 0.00202 -0.00076 0.00126 4.72108 R14 4.65341 0.00000 0.00079 -0.00017 0.00063 4.65404 R15 4.68447 -0.00002 -0.00036 -0.00012 -0.00047 4.68400 R16 4.84860 -0.00002 0.00155 0.00043 0.00197 4.85057 R17 4.76946 -0.00002 0.00132 -0.00069 0.00062 4.77009 R18 4.83437 0.00003 0.00111 0.00048 0.00159 4.83596 R19 4.92163 -0.00006 0.00308 -0.00043 0.00265 4.92428 R20 4.58511 0.00000 0.00071 0.00015 0.00087 4.58597 R21 4.62824 0.00001 0.00042 0.00051 0.00093 4.62917 R22 4.71303 -0.00003 -0.00114 -0.00027 -0.00141 4.71162 R23 4.68810 0.00010 0.00158 0.00190 0.00348 4.69158 R24 4.77463 -0.00005 -0.00089 -0.00137 -0.00226 4.77238 R25 4.87980 -0.00004 -0.00008 -0.00003 -0.00011 4.87969 R26 2.57272 0.00002 -0.00049 0.00003 -0.00046 2.57226 R27 2.57367 -0.00002 -0.00047 -0.00006 -0.00053 2.57314 R28 2.65227 -0.00002 0.00021 -0.00002 0.00018 2.65246 R29 2.05188 -0.00001 0.00013 -0.00002 0.00011 2.05199 R30 2.65230 0.00001 0.00021 0.00004 0.00025 2.65255 R31 2.05144 -0.00001 0.00014 -0.00001 0.00012 2.05156 R32 2.66055 0.00002 -0.00007 0.00003 -0.00003 2.66052 R33 2.05116 -0.00001 0.00003 0.00000 0.00003 2.05119 R34 2.66066 -0.00001 -0.00009 -0.00002 -0.00011 2.66055 R35 2.05116 -0.00001 0.00003 0.00000 0.00003 2.05119 R36 2.05316 -0.00001 0.00014 -0.00001 0.00013 2.05329 A1 1.38712 0.00001 -0.00074 -0.00015 -0.00088 1.38623 A2 2.70194 -0.00003 -0.00081 -0.00068 -0.00151 2.70043 A3 1.03486 0.00000 -0.00011 -0.00020 -0.00031 1.03454 A4 2.31870 0.00001 0.00316 0.00064 0.00380 2.32251 A5 2.14986 0.00002 0.00283 0.00087 0.00370 2.15356 A6 2.54710 0.00001 0.00022 0.00026 0.00046 2.54756 A7 1.36008 0.00001 0.00124 0.00010 0.00135 1.36143 A8 1.01195 -0.00001 0.00085 0.00022 0.00107 1.01301 A9 1.77077 0.00000 -0.00057 0.00004 -0.00053 1.77024 A10 1.62160 0.00002 0.00028 0.00060 0.00087 1.62247 A11 1.44850 0.00002 0.00081 0.00063 0.00144 1.44994 A12 1.07803 0.00000 -0.00067 0.00036 -0.00031 1.07772 A13 1.70075 0.00000 -0.00080 0.00017 -0.00063 1.70013 A14 2.25704 -0.00002 -0.00189 -0.00016 -0.00205 2.25499 A15 2.01723 0.00003 -0.00023 0.00067 0.00044 2.01767 A16 1.73883 0.00000 0.00023 0.00022 0.00045 1.73927 A17 1.07975 -0.00002 -0.00053 0.00024 -0.00029 1.07946 A18 1.44419 -0.00004 -0.00116 -0.00055 -0.00171 1.44248 A19 2.63911 0.00004 -0.00016 0.00036 0.00020 2.63931 A20 1.95501 0.00000 0.00055 -0.00014 0.00041 1.95542 A21 2.05176 0.00000 0.00071 -0.00022 0.00049 2.05224 A22 1.69255 0.00000 -0.00103 -0.00032 -0.00135 1.69120 A23 1.97606 0.00001 -0.00076 0.00012 -0.00064 1.97542 A24 2.10129 -0.00001 0.00149 0.00012 0.00161 2.10289 A25 2.20177 -0.00001 0.00064 0.00046 0.00109 2.20286 A26 1.74357 -0.00004 0.00099 -0.00063 0.00036 1.74393 A27 1.45677 -0.00001 0.00128 0.00028 0.00156 1.45832 A28 1.10514 0.00000 0.00004 -0.00011 -0.00008 1.10506 A29 2.71403 0.00002 0.00175 0.00058 0.00233 2.71636 A30 2.06276 0.00000 0.00048 -0.00026 0.00022 2.06297 A31 2.04974 0.00003 -0.00029 0.00023 -0.00006 2.04968 A32 1.70647 0.00001 0.00031 0.00045 0.00075 1.70722 A33 2.03089 0.00003 0.00014 0.00059 0.00073 2.03162 A34 1.76119 -0.00001 -0.00046 -0.00026 -0.00072 1.76046 A35 1.68694 -0.00004 -0.00052 -0.00064 -0.00115 1.68579 A36 1.71478 0.00000 0.00054 -0.00001 0.00053 1.71530 A37 1.08062 -0.00001 0.00013 -0.00023 -0.00010 1.08052 A38 1.43798 -0.00003 -0.00059 -0.00039 -0.00099 1.43699 A39 2.10018 0.00000 -0.00133 -0.00048 -0.00181 2.09838 A40 2.48935 -0.00002 -0.00142 -0.00027 -0.00169 2.48766 A41 2.03567 -0.00003 -0.00030 -0.00078 -0.00108 2.03460 A42 2.02470 -0.00001 -0.00070 -0.00029 -0.00099 2.02371 A43 1.71381 -0.00001 -0.00153 -0.00021 -0.00175 1.71207 A44 2.02580 -0.00003 0.00075 -0.00024 0.00051 2.02630 A45 2.55249 0.00000 -0.00010 -0.00048 -0.00059 2.55190 A46 2.01166 0.00002 0.00024 -0.00013 0.00011 2.01177 A47 2.03037 0.00004 0.00080 0.00064 0.00143 2.03181 A48 1.68815 0.00004 0.00098 0.00070 0.00168 1.68982 A49 2.10476 0.00001 0.00032 -0.00017 0.00016 2.10492 A50 2.10521 -0.00003 -0.00043 0.00012 -0.00032 2.10489 A51 2.07315 0.00002 0.00011 0.00005 0.00016 2.07331 A52 2.13413 -0.00002 0.00007 -0.00004 0.00003 2.13416 A53 2.03040 0.00000 0.00038 -0.00002 0.00036 2.03076 A54 2.11866 0.00002 -0.00045 0.00006 -0.00039 2.11827 A55 2.13349 -0.00001 0.00007 -0.00002 0.00005 2.13354 A56 2.03041 0.00001 0.00039 0.00005 0.00043 2.03084 A57 2.11928 0.00000 -0.00046 -0.00002 -0.00048 2.11880 A58 2.07522 0.00000 -0.00017 0.00001 -0.00016 2.07505 A59 2.09052 0.00000 0.00008 0.00002 0.00010 2.09062 A60 2.11745 -0.00001 0.00009 -0.00003 0.00007 2.11752 A61 2.07558 0.00000 -0.00017 0.00000 -0.00017 2.07541 A62 2.09046 0.00000 0.00009 -0.00001 0.00008 2.09054 A63 2.11714 0.00000 0.00008 0.00001 0.00009 2.11724 A64 2.07480 0.00000 0.00009 0.00001 0.00010 2.07490 A65 2.10434 -0.00001 -0.00004 -0.00003 -0.00007 2.10427 A66 2.10404 0.00001 -0.00005 0.00002 -0.00002 2.10402 D1 -0.89263 0.00001 -0.00056 -0.00001 -0.00057 -0.89320 D2 0.34745 -0.00002 0.00141 -0.00010 0.00131 0.34876 D3 2.66975 0.00001 -0.00739 -0.00064 -0.00801 2.66174 D4 -2.37336 -0.00002 -0.00541 -0.00073 -0.00612 -2.37948 D5 0.30898 0.00000 -0.00069 -0.00147 -0.00216 0.30681 D6 -0.97963 -0.00002 -0.00120 -0.00092 -0.00213 -0.98176 D7 -2.13026 -0.00003 -0.00145 -0.00179 -0.00325 -2.13350 D8 2.86432 -0.00004 -0.00197 -0.00125 -0.00321 2.86111 D9 -0.65757 0.00001 -0.00109 0.00043 -0.00066 -0.65824 D10 0.39054 0.00001 -0.00094 0.00026 -0.00068 0.38986 D11 2.27477 -0.00001 0.00138 0.00029 0.00169 2.27647 D12 -2.96029 -0.00001 0.00152 0.00013 0.00167 -2.95862 D13 1.43154 -0.00002 -0.00051 -0.00030 -0.00081 1.43073 D14 0.09651 0.00001 0.00120 0.00067 0.00186 0.09837 D15 -2.71773 0.00000 0.00507 0.00062 0.00571 -2.71202 D16 2.23042 0.00004 0.00679 0.00159 0.00839 2.23880 D17 -1.15128 0.00000 0.00527 0.00017 0.00544 -1.14585 D18 2.00275 -0.00001 0.00543 -0.00002 0.00541 2.00816 D19 -2.91528 0.00000 -0.00087 -0.00031 -0.00117 -2.91645 D20 0.23875 0.00000 -0.00071 -0.00050 -0.00120 0.23755 D21 2.49077 0.00001 -0.00213 -0.00030 -0.00243 2.48834 D22 -0.63838 0.00000 -0.00196 -0.00048 -0.00245 -0.64084 D23 1.66823 -0.00003 -0.00596 -0.00121 -0.00717 1.66106 D24 -1.46092 -0.00004 -0.00580 -0.00139 -0.00720 -1.46812 D25 -0.51108 -0.00004 -0.00061 -0.00070 -0.00130 -0.51239 D26 0.48937 -0.00003 -0.00018 -0.00042 -0.00060 0.48877 D27 0.23203 0.00003 -0.00014 0.00047 0.00033 0.23236 D28 -0.99066 0.00001 0.00099 0.00017 0.00116 -0.98949 D29 0.00353 -0.00002 0.00188 -0.00017 0.00171 0.00525 D30 -1.02645 -0.00001 0.00139 0.00025 0.00164 -1.02480 D31 1.52911 0.00003 0.00011 0.00022 0.00033 1.52944 D32 0.29144 0.00000 -0.00182 -0.00053 -0.00234 0.28909 D33 -0.80669 -0.00002 0.00189 -0.00036 0.00152 -0.80516 D34 0.20563 -0.00002 0.00055 -0.00044 0.00011 0.20575 D35 0.26854 -0.00002 0.00063 -0.00057 0.00006 0.26860 D36 1.28086 -0.00002 -0.00070 -0.00065 -0.00135 1.27951 D37 1.76672 0.00001 0.00087 0.00062 0.00149 1.76820 D38 0.60129 0.00001 0.00076 0.00033 0.00109 0.60238 D39 1.12681 -0.00002 0.00021 -0.00007 0.00014 1.12694 D40 -0.03862 -0.00001 0.00009 -0.00036 -0.00026 -0.03888 D41 -2.03640 0.00004 0.00126 0.00061 0.00187 -2.03453 D42 0.08730 0.00002 -0.00040 0.00026 -0.00013 0.08716 D43 -1.30049 0.00002 -0.00002 0.00031 0.00028 -1.30021 D44 0.82321 -0.00001 -0.00168 -0.00005 -0.00172 0.82149 D45 -0.25657 0.00002 -0.00050 0.00050 0.00000 -0.25657 D46 -1.45545 -0.00001 -0.00121 -0.00007 -0.00128 -1.45673 D47 0.63255 0.00003 0.00065 0.00095 0.00160 0.63415 D48 -0.56633 0.00001 -0.00006 0.00038 0.00032 -0.56601 D49 0.56561 0.00000 -0.00197 0.00013 -0.00184 0.56377 D50 -0.62347 -0.00001 -0.00023 0.00018 -0.00005 -0.62352 D51 -0.26542 0.00002 -0.00064 0.00055 -0.00009 -0.26552 D52 -1.45450 0.00001 0.00110 0.00060 0.00170 -1.45280 D53 -1.16259 -0.00003 0.00013 0.00059 0.00073 -1.16187 D54 0.13305 -0.00002 0.00025 -0.00025 0.00000 0.13305 D55 -0.45400 0.00000 0.00042 0.00154 0.00196 -0.45203 D56 0.84165 0.00001 0.00053 0.00071 0.00124 0.84289 D57 1.97470 -0.00003 -0.00164 -0.00062 -0.00226 1.97244 D58 1.26311 -0.00001 -0.00180 -0.00013 -0.00193 1.26117 D59 0.73711 -0.00001 0.00106 -0.00052 0.00054 0.73765 D60 0.02552 0.00000 0.00090 -0.00003 0.00087 0.02639 D61 0.26000 -0.00002 0.00051 -0.00054 -0.00003 0.25997 D62 1.30297 0.00001 0.00144 -0.00005 0.00139 1.30436 D63 -0.85522 -0.00002 -0.00086 -0.00078 -0.00164 -0.85686 D64 0.18775 0.00000 0.00007 -0.00029 -0.00022 0.18753 D65 -0.99750 0.00004 -0.00271 0.00040 -0.00232 -0.99981 D66 -0.17496 0.00003 -0.00146 0.00043 -0.00103 -0.17599 D67 0.05439 0.00002 -0.00127 -0.00014 -0.00141 0.05299 D68 0.87693 0.00001 -0.00001 -0.00011 -0.00012 0.87681 D69 2.37747 0.00005 0.00105 0.00108 0.00213 2.37960 D70 0.59793 0.00002 -0.00047 0.00012 -0.00034 0.59759 D71 0.59012 0.00002 0.00031 0.00084 0.00115 0.59127 D72 -1.18942 -0.00001 -0.00121 -0.00011 -0.00132 -1.19074 D73 -0.57824 -0.00001 -0.00090 -0.00025 -0.00115 -0.57939 D74 0.65550 0.00001 -0.00027 0.00023 -0.00003 0.65546 D75 -1.44995 -0.00002 -0.00174 -0.00071 -0.00245 -1.45240 D76 -0.21622 0.00000 -0.00110 -0.00023 -0.00133 -0.21755 D77 -0.88169 0.00001 0.00093 0.00041 0.00134 -0.88035 D78 0.17164 -0.00001 -0.00015 -0.00027 -0.00042 0.17122 D79 0.21672 -0.00001 0.00089 0.00003 0.00092 0.21763 D80 1.27004 -0.00003 -0.00020 -0.00064 -0.00084 1.26920 D81 1.28827 0.00002 0.00092 0.00051 0.00142 1.28970 D82 0.20018 0.00002 0.00070 0.00041 0.00110 0.20128 D83 0.21619 0.00000 0.00104 0.00018 0.00121 0.21740 D84 -0.87190 0.00000 0.00082 0.00007 0.00089 -0.87101 D85 -0.60294 0.00001 0.00066 0.00029 0.00095 -0.60199 D86 0.61876 0.00000 -0.00152 -0.00028 -0.00180 0.61696 D87 -1.43518 0.00002 0.00123 0.00050 0.00173 -1.43345 D88 -0.21348 0.00001 -0.00095 -0.00007 -0.00101 -0.21449 D89 -2.10192 0.00000 0.00133 0.00052 0.00185 -2.10008 D90 0.12088 0.00000 0.00028 -0.00037 -0.00008 0.12079 D91 -1.38950 0.00000 0.00086 0.00041 0.00127 -1.38823 D92 0.83330 -0.00001 -0.00018 -0.00047 -0.00066 0.83264 D93 0.43385 -0.00001 0.00123 0.00013 0.00136 0.43520 D94 -0.27016 -0.00002 -0.00112 -0.00035 -0.00146 -0.27163 D95 -0.44311 0.00001 0.00211 0.00089 0.00299 -0.44012 D96 -1.14712 0.00000 -0.00024 0.00041 0.00017 -1.14695 D97 -3.12927 0.00000 0.00016 -0.00018 -0.00001 -3.12929 D98 0.01128 0.00000 0.00015 -0.00019 -0.00004 0.01125 D99 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D100 3.14067 0.00000 -0.00001 -0.00001 -0.00002 3.14065 D101 3.12924 0.00000 -0.00014 0.00016 0.00002 3.12927 D102 -0.01185 0.00000 -0.00015 0.00016 0.00001 -0.01184 D103 -0.00013 0.00000 0.00002 -0.00002 0.00000 -0.00013 D104 -3.14123 0.00000 0.00001 -0.00002 -0.00002 -3.14125 D105 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D106 3.14150 0.00000 -0.00003 0.00001 -0.00002 3.14148 D107 -3.14055 0.00000 -0.00001 0.00002 0.00001 -3.14054 D108 0.00099 0.00000 -0.00001 0.00002 0.00000 0.00100 D109 0.00010 0.00000 -0.00002 0.00002 0.00000 0.00010 D110 -3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14158 D111 3.14117 0.00000 -0.00001 0.00003 0.00002 3.14119 D112 -0.00052 0.00000 -0.00001 0.00001 0.00001 -0.00052 D113 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 D114 3.14143 0.00000 0.00006 -0.00001 0.00005 3.14148 D115 -3.14154 0.00000 0.00003 -0.00001 0.00002 -3.14152 D116 -0.00012 0.00000 0.00006 -0.00001 0.00006 -0.00006 D117 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D118 -3.14145 0.00000 -0.00004 -0.00001 -0.00004 -3.14149 D119 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D120 0.00024 0.00000 -0.00003 0.00001 -0.00003 0.00021 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015455 0.001800 NO RMS Displacement 0.002936 0.001200 NO Predicted change in Energy=-2.124754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 08:14:39 2008, MaxMem= 1009254400 cpu: 5.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.686605 -0.221628 -0.064973 2 29 0 -0.900386 0.017430 6.424288 3 29 0 2.290616 0.122121 4.005408 4 29 0 -1.934338 -0.204240 4.204404 5 29 0 0.264670 -1.310051 4.287940 6 29 0 1.482160 -1.302709 2.037039 7 29 0 -0.868494 -0.699771 2.022158 8 29 0 -1.406345 1.678704 2.541797 9 29 0 0.960007 1.090345 2.074997 10 29 0 0.113736 1.239248 4.510055 11 7 0 0.333261 -0.127494 -2.079284 12 6 0 1.367240 -0.118010 -2.964499 13 6 0 -0.939893 -0.058708 -2.557227 14 6 0 1.165939 -0.039702 -4.351399 15 1 0 2.365348 -0.173548 -2.540464 16 6 0 -1.221094 0.021680 -3.930086 17 1 0 -1.733876 -0.068762 -1.816887 18 6 0 -0.150774 0.031452 -4.844699 19 1 0 2.020371 -0.034949 -5.020812 20 1 0 -2.251524 0.074781 -4.267108 21 1 0 -0.337921 0.093009 -5.913241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.684774 0.000000 3 Cu 4.388510 4.005551 0.000000 4 Cu 5.009714 2.458878 4.242211 0.000000 5 Cu 4.506722 2.771921 2.497078 2.462811 0.000000 6 Cu 2.494012 5.164034 2.560902 4.192441 2.559080 7 Cu 2.646331 4.460285 3.819524 2.478664 2.605815 8 Cu 3.845381 4.253182 4.269968 2.566810 3.843691 9 Cu 2.524975 4.850622 2.536624 3.819366 3.338040 10 Cu 4.836654 2.487080 2.498289 2.524220 2.563405 11 N 2.047232 8.593813 6.396641 6.680765 6.476471 12 C 2.980143 9.659700 7.034905 7.893100 7.431991 13 C 2.980498 8.981924 7.316902 6.835917 7.062092 14 C 4.316979 10.972165 8.433701 9.101679 8.778625 15 H 2.991411 9.542969 6.552972 7.998843 7.234057 16 C 4.317130 10.359341 8.678379 8.168824 8.456770 17 H 2.991872 8.283665 7.080402 6.026150 6.542469 18 C 4.859118 11.293900 9.181121 9.226208 9.239984 19 H 5.135574 11.812022 9.031630 10.038575 9.558307 20 H 5.135990 10.776586 9.437573 8.482038 9.024291 21 H 5.945661 12.350575 10.261074 10.247129 10.314833 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426793 0.000000 8 Cu 4.181753 2.493281 0.000000 9 Cu 2.449651 2.559438 2.482678 0.000000 10 Cu 3.801307 3.303665 2.525432 2.582219 0.000000 11 N 4.432292 4.312022 5.257658 4.374242 6.733169 12 C 5.141216 5.495789 6.421858 5.198316 7.699506 13 C 5.340520 4.624589 5.407053 5.136871 7.262321 14 C 6.519764 6.722859 7.555510 6.528246 9.014889 15 H 4.796723 5.617131 6.594383 4.987473 7.534956 16 C 6.683425 6.006166 6.683212 6.477675 8.631352 17 H 5.168970 3.985640 4.707340 4.873120 6.719729 18 C 7.197553 6.942876 7.671390 7.087826 9.436109 19 H 7.190976 7.641397 8.477738 7.262312 9.802870 20 H 7.455208 6.485951 7.046140 7.181058 9.164553 21 H 8.274520 7.992532 8.668543 8.154217 10.495855 11 12 13 14 15 11 N 0.000000 12 C 1.361180 0.000000 13 C 1.361646 2.343555 0.000000 14 C 2.421481 1.403619 2.766576 0.000000 15 H 2.084271 1.085868 3.307277 2.176231 0.000000 16 C 2.421516 2.766107 1.403667 2.424706 3.851199 17 H 2.084551 3.307017 1.085640 3.851431 4.163913 18 C 2.811952 2.421127 2.421438 1.407885 3.417951 19 H 3.392270 2.159143 3.851360 1.085444 2.508056 20 H 3.392433 3.850897 2.159141 3.420419 4.935430 21 H 3.898504 3.412797 3.412949 2.172224 4.330628 16 17 18 19 20 16 C 0.000000 17 H 2.176404 0.000000 18 C 1.407905 3.418171 0.000000 19 H 3.420524 4.935651 2.179288 0.000000 20 H 1.085444 2.508415 2.179137 4.339262 0.000000 21 H 2.172093 4.330702 1.086553 2.524746 2.524275 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3030009 0.0889511 0.0810888 Leave Link 202 at Wed Jul 30 08:14:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.2277781491 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 08:15:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6716 LenP2D= 26042. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 08:15:19 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 08:15:31 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 08:15:45 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08221261479 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08221261479 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 9.88D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=1.64D-03 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.37D-05 CP: 1.00D+00 E= -2210.08223087906 Delta-E= -0.000018264272 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08223087906 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 9.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01 0.967D+00 Coeff: 0.334D-01 0.967D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=4.20D-04 DE=-1.83D-05 OVMax= 4.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.04D+00 E= -2210.08222903708 Delta-E= 0.000001841981 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08223087906 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.739D+00 0.289D+00 Coeff: -0.277D-01 0.739D+00 0.289D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=3.37D-04 DE= 1.84D-06 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 1.06D+00 3.61D-01 E= -2210.08223149960 Delta-E= -0.000002462527 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08223149960 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.369D+00 0.173D+00 0.475D+00 Coeff: -0.169D-01 0.369D+00 0.173D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=4.72D-05 DE=-2.46D-06 OVMax= 1.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.06D+00 4.14D-01 6.71D-01 E= -2210.08223155627 Delta-E= -0.000000056669 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08223155627 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.916D-01 0.550D-01 0.367D+00 0.492D+00 Coeff: -0.556D-02 0.916D-01 0.550D-01 0.367D+00 0.492D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=3.13D-05 DE=-5.67D-08 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 1.00D+00 1.07D+00 4.16D-01 7.81D-01 7.02D-01 E= -2210.08223157314 Delta-E= -0.000000016863 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08223157314 IErMin= 6 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.304D-01-0.329D-02 0.196D+00 0.408D+00 0.429D+00 Coeff: 0.199D-03-0.304D-01-0.329D-02 0.196D+00 0.408D+00 0.429D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=1.04D-05 DE=-1.69D-08 OVMax= 5.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 1.07D+00 4.17D-01 8.14D-01 8.30D-01 CP: 7.54D-01 E= -2210.08223157836 Delta-E= -0.000000005221 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08223157836 IErMin= 7 ErrMin= 7.07D-07 ErrMax= 7.07D-07 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-03-0.314D-01-0.903D-02 0.755D-01 0.198D+00 0.260D+00 Coeff-Com: 0.507D+00 Coeff: 0.842D-03-0.314D-01-0.903D-02 0.755D-01 0.198D+00 0.260D+00 Coeff: 0.507D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=4.72D-06 DE=-5.22D-09 OVMax= 2.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.07D+00 4.22D-01 8.38D-01 8.46D-01 CP: 7.50D-01 8.24D-01 E= -2210.08223157902 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08223157902 IErMin= 8 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-03-0.184D-01-0.631D-02 0.172D-01 0.675D-01 0.995D-01 Coeff-Com: 0.361D+00 0.478D+00 Coeff: 0.653D-03-0.184D-01-0.631D-02 0.172D-01 0.675D-01 0.995D-01 Coeff: 0.361D+00 0.478D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.09D-06 DE=-6.59D-10 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.47D-08 CP: 1.00D+00 1.07D+00 4.24D-01 8.43D-01 8.63D-01 CP: 7.66D-01 9.48D-01 8.75D-01 E= -2210.08223157911 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08223157911 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.304D-02-0.171D-02-0.126D-01-0.185D-01-0.158D-01 Coeff-Com: 0.961D-01 0.363D+00 0.592D+00 Coeff: 0.205D-03-0.304D-02-0.171D-02-0.126D-01-0.185D-01-0.158D-01 Coeff: 0.961D-01 0.363D+00 0.592D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=1.23D-06 DE=-9.64D-11 OVMax= 1.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.07D+00 4.25D-01 8.47D-01 8.73D-01 CP: 7.87D-01 1.00D+00 1.05D+00 9.09D-01 E= -2210.08223157914 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08223157914 IErMin=10 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04 0.134D-02-0.340D-04-0.111D-01-0.237D-01-0.285D-01 Coeff-Com: -0.117D-01 0.173D+00 0.447D+00 0.453D+00 Coeff: 0.205D-04 0.134D-02-0.340D-04-0.111D-01-0.237D-01-0.285D-01 Coeff: -0.117D-01 0.173D+00 0.447D+00 0.453D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=6.06D-07 DE=-2.18D-11 OVMax= 4.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.07D+00 4.25D-01 8.48D-01 8.74D-01 CP: 7.99D-01 1.03D+00 1.08D+00 9.61D-01 7.10D-01 E= -2210.08223157916 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08223157916 IErMin=11 ErrMin= 7.48D-08 ErrMax= 7.48D-08 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.140D-02 0.327D-03-0.471D-02-0.115D-01-0.163D-01 Coeff-Com: -0.280D-01 0.441D-01 0.167D+00 0.306D+00 0.542D+00 Coeff: -0.240D-04 0.140D-02 0.327D-03-0.471D-02-0.115D-01-0.163D-01 Coeff: -0.280D-01 0.441D-01 0.167D+00 0.306D+00 0.542D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.86D-07 DE=-2.36D-11 OVMax= 1.76D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 1.07D+00 4.25D-01 8.48D-01 8.77D-01 CP: 8.01D-01 1.04D+00 1.11D+00 9.82D-01 8.16D-01 CP: 7.07D-01 E= -2210.08223157911 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08223157916 IErMin=12 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.674D-03 0.204D-03-0.109D-02-0.320D-02-0.553D-02 Coeff-Com: -0.167D-01-0.491D-02 0.272D-01 0.111D+00 0.374D+00 0.518D+00 Coeff: -0.192D-04 0.674D-03 0.204D-03-0.109D-02-0.320D-02-0.553D-02 Coeff: -0.167D-01-0.491D-02 0.272D-01 0.111D+00 0.374D+00 0.518D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=9.94D-08 DE= 4.46D-11 OVMax= 7.04D-07 SCF Done: E(RB+HF-LYP) = -2210.08223158 A.U. after 12 cycles Convg = 0.5730D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521061926752D+03 PE=-1.266819674493D+04 EE= 5.294824808452D+03 Leave Link 502 at Wed Jul 30 08:23:46 2008, MaxMem= 1009254400 cpu: 1842.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6716 LenP2D= 26042. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 08:24:07 2008, MaxMem= 1009254400 cpu: 41.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 08:24:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 08:26:53 2008, MaxMem= 1009254400 cpu: 572.5 (Enter /share/apps//g03/l716.exe) Dipole = 4.18046245D-02 1.61402440D-02-3.93720520D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000028393 0.000028594 0.000149366 2 29 -0.000004108 -0.000144586 -0.000112680 3 29 -0.000253350 0.000098658 0.000138085 4 29 0.000052314 0.000090379 0.000038863 5 29 0.000051597 0.000141402 0.000001369 6 29 -0.000152012 -0.000068422 -0.000171214 7 29 0.000123828 0.000028885 0.000125812 8 29 -0.000103428 -0.000012749 0.000109076 9 29 0.000080570 -0.000023911 -0.000072284 10 29 0.000152313 -0.000083065 -0.000227013 11 7 0.000049735 -0.000037293 0.000209931 12 6 0.000280087 0.000013512 -0.000238509 13 6 -0.000308273 -0.000007611 -0.000102541 14 6 0.000011124 -0.000006191 0.000114102 15 1 -0.000068924 0.000005328 0.000025658 16 6 0.000021001 -0.000008808 0.000084524 17 1 0.000063515 -0.000005073 -0.000011691 18 6 -0.000037264 0.000002928 -0.000137888 19 1 -0.000016529 -0.000001825 0.000013435 20 1 0.000017458 -0.000006196 0.000012972 21 1 0.000011953 -0.000003956 0.000050626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308273 RMS 0.000108015 Leave Link 716 at Wed Jul 30 08:27:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199413 RMS 0.000033081 Search for a local minimum. Step number 68 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Trust test= 1.47D+00 RLast= 2.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00162 0.00407 0.00574 0.01026 Eigenvalues --- 0.01135 0.01412 0.02030 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02143 0.02177 0.02208 Eigenvalues --- 0.02367 0.02965 0.03082 0.03319 0.03977 Eigenvalues --- 0.05057 0.05333 0.06011 0.06487 0.07325 Eigenvalues --- 0.07753 0.07930 0.08048 0.08501 0.09250 Eigenvalues --- 0.09523 0.09646 0.10152 0.10528 0.11255 Eigenvalues --- 0.11807 0.12125 0.15844 0.16001 0.16006 Eigenvalues --- 0.16053 0.16139 0.17933 0.22021 0.22815 Eigenvalues --- 0.24536 0.33178 0.33634 0.33968 0.34008 Eigenvalues --- 0.36479 0.41030 0.44276 0.45585 0.45943 Eigenvalues --- 0.54658 0.761801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.61071091D-06. Quartic linear search produced a step of 0.88740. Iteration 1 RMS(Cart)= 0.00334064 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71300 -0.00010 0.00063 -0.00221 -0.00157 4.71143 R2 5.00084 -0.00002 0.00165 0.00191 0.00356 5.00440 R3 7.26672 0.00003 0.00522 0.00251 0.00773 7.27445 R4 4.77151 -0.00008 0.00189 -0.00089 0.00101 4.77252 R5 3.86871 -0.00003 0.00070 -0.00036 0.00034 3.86905 R6 7.56939 -0.00007 -0.00363 -0.00232 -0.00595 7.56345 R7 4.64661 -0.00006 -0.00126 -0.00236 -0.00362 4.64299 R8 5.23817 -0.00009 -0.00964 -0.00152 -0.01117 5.22700 R9 4.69990 0.00007 0.00235 0.00150 0.00385 4.70375 R10 4.71879 -0.00006 0.00015 -0.00157 -0.00143 4.71737 R11 4.83940 0.00004 -0.00444 0.00096 -0.00348 4.83592 R12 4.79353 -0.00003 0.00257 -0.00039 0.00219 4.79571 R13 4.72108 -0.00012 0.00112 -0.00151 -0.00039 4.72069 R14 4.65404 -0.00002 0.00056 -0.00012 0.00045 4.65449 R15 4.68400 -0.00002 -0.00042 -0.00009 -0.00051 4.68349 R16 4.85057 -0.00004 0.00175 -0.00005 0.00169 4.85226 R17 4.77009 -0.00003 0.00055 -0.00088 -0.00033 4.76975 R18 4.83596 0.00000 0.00141 0.00042 0.00183 4.83779 R19 4.92428 -0.00007 0.00235 -0.00146 0.00089 4.92516 R20 4.58597 -0.00004 0.00077 -0.00057 0.00020 4.58617 R21 4.62917 0.00000 0.00082 0.00030 0.00112 4.63029 R22 4.71162 -0.00002 -0.00125 -0.00027 -0.00152 4.71010 R23 4.69158 0.00006 0.00309 0.00162 0.00471 4.69630 R24 4.77238 -0.00005 -0.00200 -0.00121 -0.00322 4.76916 R25 4.87969 -0.00005 -0.00010 0.00007 -0.00003 4.87966 R26 2.57226 0.00020 -0.00041 0.00024 -0.00017 2.57209 R27 2.57314 0.00019 -0.00047 0.00015 -0.00032 2.57282 R28 2.65246 -0.00008 0.00016 -0.00011 0.00005 2.65250 R29 2.05199 -0.00005 0.00010 -0.00007 0.00003 2.05203 R30 2.65255 -0.00006 0.00022 -0.00006 0.00016 2.65271 R31 2.05156 -0.00005 0.00011 -0.00007 0.00004 2.05160 R32 2.66052 0.00006 -0.00003 0.00006 0.00003 2.66054 R33 2.05119 -0.00002 0.00003 -0.00002 0.00001 2.05120 R34 2.66055 0.00005 -0.00010 0.00002 -0.00008 2.66048 R35 2.05119 -0.00002 0.00003 -0.00002 0.00001 2.05120 R36 2.05329 -0.00005 0.00011 -0.00007 0.00005 2.05333 A1 1.38623 0.00001 -0.00078 -0.00004 -0.00082 1.38542 A2 2.70043 -0.00003 -0.00134 -0.00063 -0.00198 2.69846 A3 1.03454 0.00000 -0.00028 -0.00022 -0.00050 1.03404 A4 2.32251 0.00001 0.00337 0.00018 0.00356 2.32607 A5 2.15356 0.00002 0.00328 0.00044 0.00372 2.15728 A6 2.54756 0.00001 0.00040 0.00025 0.00063 2.54819 A7 1.36143 0.00000 0.00119 0.00011 0.00130 1.36273 A8 1.01301 -0.00002 0.00095 0.00021 0.00115 1.01417 A9 1.77024 0.00000 -0.00047 0.00023 -0.00024 1.77000 A10 1.62247 0.00003 0.00077 0.00074 0.00152 1.62399 A11 1.44994 0.00001 0.00128 0.00053 0.00181 1.45175 A12 1.07772 0.00000 -0.00028 0.00055 0.00027 1.07799 A13 1.70013 0.00000 -0.00056 0.00032 -0.00024 1.69989 A14 2.25499 -0.00001 -0.00182 -0.00024 -0.00206 2.25293 A15 2.01767 0.00002 0.00039 0.00069 0.00108 2.01874 A16 1.73927 0.00000 0.00040 0.00010 0.00049 1.73977 A17 1.07946 -0.00001 -0.00026 0.00029 0.00003 1.07950 A18 1.44248 -0.00003 -0.00151 -0.00042 -0.00194 1.44054 A19 2.63931 0.00004 0.00018 0.00041 0.00059 2.63989 A20 1.95542 0.00001 0.00036 -0.00008 0.00029 1.95570 A21 2.05224 0.00000 0.00043 -0.00038 0.00005 2.05230 A22 1.69120 0.00000 -0.00120 -0.00010 -0.00129 1.68990 A23 1.97542 0.00001 -0.00057 0.00020 -0.00037 1.97504 A24 2.10289 -0.00001 0.00143 -0.00020 0.00122 2.10412 A25 2.20286 0.00000 0.00097 0.00051 0.00147 2.20433 A26 1.74393 -0.00003 0.00032 -0.00096 -0.00064 1.74329 A27 1.45832 -0.00001 0.00138 0.00003 0.00141 1.45974 A28 1.10506 -0.00001 -0.00007 -0.00005 -0.00012 1.10494 A29 2.71636 0.00001 0.00207 0.00021 0.00227 2.71863 A30 2.06297 0.00000 0.00019 -0.00035 -0.00016 2.06281 A31 2.04968 0.00003 -0.00006 0.00055 0.00050 2.05018 A32 1.70722 0.00001 0.00067 0.00047 0.00114 1.70836 A33 2.03162 0.00003 0.00065 0.00067 0.00132 2.03294 A34 1.76046 -0.00001 -0.00064 -0.00004 -0.00068 1.75978 A35 1.68579 -0.00004 -0.00102 -0.00055 -0.00158 1.68421 A36 1.71530 0.00000 0.00047 0.00000 0.00047 1.71577 A37 1.08052 -0.00002 -0.00009 -0.00025 -0.00035 1.08017 A38 1.43699 -0.00003 -0.00088 -0.00033 -0.00121 1.43578 A39 2.09838 0.00000 -0.00160 -0.00019 -0.00179 2.09659 A40 2.48766 -0.00001 -0.00150 0.00006 -0.00144 2.48622 A41 2.03460 -0.00003 -0.00096 -0.00085 -0.00181 2.03279 A42 2.02371 -0.00001 -0.00087 -0.00028 -0.00115 2.02256 A43 1.71207 -0.00001 -0.00155 0.00011 -0.00144 1.71062 A44 2.02630 -0.00002 0.00045 -0.00021 0.00024 2.02654 A45 2.55190 0.00000 -0.00052 -0.00055 -0.00108 2.55083 A46 2.01177 0.00002 0.00010 -0.00013 -0.00004 2.01173 A47 2.03181 0.00004 0.00127 0.00050 0.00177 2.03358 A48 1.68982 0.00002 0.00149 0.00055 0.00204 1.69187 A49 2.10492 -0.00001 0.00014 -0.00056 -0.00042 2.10450 A50 2.10489 0.00001 -0.00028 0.00057 0.00029 2.10518 A51 2.07331 0.00000 0.00014 -0.00001 0.00014 2.07345 A52 2.13416 -0.00004 0.00003 -0.00006 -0.00004 2.13412 A53 2.03076 -0.00003 0.00032 -0.00019 0.00013 2.03089 A54 2.11827 0.00007 -0.00035 0.00025 -0.00010 2.11817 A55 2.13354 -0.00004 0.00004 -0.00004 0.00000 2.13354 A56 2.03084 -0.00002 0.00038 -0.00013 0.00026 2.03110 A57 2.11880 0.00005 -0.00042 0.00017 -0.00025 2.11855 A58 2.07505 0.00004 -0.00014 0.00008 -0.00006 2.07499 A59 2.09062 -0.00002 0.00009 -0.00002 0.00007 2.09068 A60 2.11752 -0.00002 0.00006 -0.00006 0.00000 2.11751 A61 2.07541 0.00004 -0.00015 0.00007 -0.00009 2.07532 A62 2.09054 -0.00002 0.00007 -0.00004 0.00003 2.09057 A63 2.11724 -0.00001 0.00008 -0.00002 0.00006 2.11729 A64 2.07490 0.00000 0.00008 -0.00003 0.00005 2.07495 A65 2.10427 -0.00001 -0.00006 0.00000 -0.00007 2.10420 A66 2.10402 0.00000 -0.00002 0.00004 0.00002 2.10404 D1 -0.89320 0.00001 -0.00051 0.00000 -0.00051 -0.89371 D2 0.34876 -0.00003 0.00117 -0.00062 0.00055 0.34931 D3 2.66174 0.00002 -0.00711 0.00075 -0.00633 2.65541 D4 -2.37948 -0.00002 -0.00543 0.00013 -0.00527 -2.38476 D5 0.30681 0.00000 -0.00192 -0.00109 -0.00302 0.30379 D6 -0.98176 -0.00001 -0.00189 -0.00072 -0.00261 -0.98436 D7 -2.13350 -0.00002 -0.00288 -0.00131 -0.00419 -2.13770 D8 2.86111 -0.00003 -0.00285 -0.00093 -0.00378 2.85733 D9 -0.65824 0.00002 -0.00059 0.00079 0.00020 -0.65804 D10 0.38986 0.00001 -0.00061 0.00064 0.00003 0.38989 D11 2.27647 -0.00001 0.00150 0.00009 0.00161 2.27808 D12 -2.95862 -0.00001 0.00148 -0.00006 0.00144 -2.95718 D13 1.43073 -0.00001 -0.00072 -0.00031 -0.00104 1.42969 D14 0.09837 0.00002 0.00165 0.00044 0.00208 0.10044 D15 -2.71202 0.00000 0.00507 -0.00024 0.00486 -2.70716 D16 2.23880 0.00004 0.00744 0.00051 0.00797 2.24677 D17 -1.14585 -0.00002 0.00482 -0.00098 0.00384 -1.14200 D18 2.00816 -0.00002 0.00480 -0.00130 0.00350 2.01166 D19 -2.91645 0.00000 -0.00104 -0.00012 -0.00115 -2.91760 D20 0.23755 0.00000 -0.00106 -0.00044 -0.00149 0.23606 D21 2.48834 0.00000 -0.00215 0.00009 -0.00207 2.48628 D22 -0.64084 0.00000 -0.00218 -0.00023 -0.00241 -0.64325 D23 1.66106 -0.00002 -0.00637 -0.00023 -0.00660 1.65446 D24 -1.46812 -0.00003 -0.00639 -0.00055 -0.00694 -1.47507 D25 -0.51239 -0.00003 -0.00116 -0.00067 -0.00182 -0.51421 D26 0.48877 -0.00003 -0.00053 -0.00052 -0.00106 0.48771 D27 0.23236 0.00003 0.00030 0.00064 0.00094 0.23330 D28 -0.98949 0.00001 0.00103 0.00028 0.00132 -0.98818 D29 0.00525 -0.00002 0.00152 -0.00027 0.00124 0.00649 D30 -1.02480 -0.00001 0.00146 0.00015 0.00161 -1.02320 D31 1.52944 0.00002 0.00029 -0.00002 0.00028 1.52972 D32 0.28909 0.00000 -0.00208 -0.00064 -0.00271 0.28638 D33 -0.80516 -0.00002 0.00135 -0.00083 0.00052 -0.80464 D34 0.20575 -0.00002 0.00010 -0.00062 -0.00051 0.20523 D35 0.26860 -0.00002 0.00005 -0.00075 -0.00070 0.26790 D36 1.27951 -0.00001 -0.00120 -0.00053 -0.00173 1.27777 D37 1.76820 0.00001 0.00132 0.00066 0.00198 1.77018 D38 0.60238 0.00002 0.00096 0.00017 0.00113 0.60351 D39 1.12694 -0.00001 0.00012 -0.00004 0.00008 1.12702 D40 -0.03888 -0.00001 -0.00023 -0.00053 -0.00076 -0.03965 D41 -2.03453 0.00003 0.00166 0.00037 0.00202 -2.03251 D42 0.08716 0.00002 -0.00012 0.00031 0.00020 0.08736 D43 -1.30021 0.00002 0.00025 0.00032 0.00056 -1.29964 D44 0.82149 0.00001 -0.00153 0.00026 -0.00126 0.82023 D45 -0.25657 0.00002 0.00000 0.00064 0.00064 -0.25594 D46 -1.45673 0.00000 -0.00114 0.00024 -0.00089 -1.45762 D47 0.63415 0.00002 0.00142 0.00093 0.00235 0.63650 D48 -0.56601 0.00000 0.00028 0.00053 0.00082 -0.56519 D49 0.56377 0.00001 -0.00163 0.00062 -0.00102 0.56275 D50 -0.62352 -0.00001 -0.00004 0.00021 0.00017 -0.62335 D51 -0.26552 0.00002 -0.00008 0.00074 0.00066 -0.26486 D52 -1.45280 0.00000 0.00151 0.00034 0.00184 -1.45096 D53 -1.16187 -0.00003 0.00064 0.00017 0.00083 -1.16104 D54 0.13305 -0.00002 0.00000 -0.00042 -0.00042 0.13263 D55 -0.45203 0.00000 0.00174 0.00116 0.00291 -0.44912 D56 0.84289 0.00001 0.00110 0.00056 0.00166 0.84455 D57 1.97244 -0.00002 -0.00201 -0.00079 -0.00280 1.96963 D58 1.26117 0.00000 -0.00172 -0.00023 -0.00195 1.25922 D59 0.73765 -0.00001 0.00048 -0.00081 -0.00033 0.73733 D60 0.02639 0.00001 0.00077 -0.00025 0.00052 0.02691 D61 0.25997 -0.00002 -0.00002 -0.00069 -0.00072 0.25926 D62 1.30436 0.00001 0.00123 -0.00033 0.00090 1.30526 D63 -0.85686 -0.00001 -0.00145 -0.00056 -0.00202 -0.85887 D64 0.18753 0.00001 -0.00020 -0.00020 -0.00040 0.18713 D65 -0.99981 0.00004 -0.00205 0.00094 -0.00112 -1.00093 D66 -0.17599 0.00002 -0.00091 0.00060 -0.00031 -0.17630 D67 0.05299 0.00003 -0.00125 0.00035 -0.00090 0.05209 D68 0.87681 0.00001 -0.00010 0.00002 -0.00009 0.87672 D69 2.37960 0.00003 0.00189 0.00072 0.00262 2.38221 D70 0.59759 0.00001 -0.00031 0.00009 -0.00021 0.59737 D71 0.59127 0.00002 0.00102 0.00077 0.00180 0.59307 D72 -1.19074 -0.00001 -0.00117 0.00014 -0.00103 -1.19177 D73 -0.57939 -0.00001 -0.00102 0.00004 -0.00098 -0.58036 D74 0.65546 0.00001 -0.00003 0.00053 0.00050 0.65596 D75 -1.45240 -0.00002 -0.00217 -0.00036 -0.00253 -1.45493 D76 -0.21755 0.00000 -0.00118 0.00012 -0.00106 -0.21861 D77 -0.88035 0.00001 0.00119 0.00011 0.00129 -0.87906 D78 0.17122 -0.00001 -0.00037 -0.00035 -0.00072 0.17049 D79 0.21763 -0.00001 0.00081 -0.00031 0.00049 0.21813 D80 1.26920 -0.00002 -0.00075 -0.00077 -0.00152 1.26768 D81 1.28970 0.00002 0.00126 0.00040 0.00167 1.29137 D82 0.20128 0.00002 0.00098 0.00029 0.00127 0.20255 D83 0.21740 0.00000 0.00108 -0.00016 0.00092 0.21832 D84 -0.87101 0.00000 0.00079 -0.00027 0.00052 -0.87050 D85 -0.60199 -0.00001 0.00084 0.00024 0.00107 -0.60092 D86 0.61696 0.00000 -0.00159 0.00015 -0.00144 0.61552 D87 -1.43345 0.00000 0.00153 0.00039 0.00192 -1.43153 D88 -0.21449 0.00001 -0.00090 0.00030 -0.00059 -0.21509 D89 -2.10008 0.00000 0.00164 0.00038 0.00201 -2.09807 D90 0.12079 0.00000 -0.00007 -0.00056 -0.00063 0.12016 D91 -1.38823 -0.00001 0.00113 0.00045 0.00157 -1.38666 D92 0.83264 -0.00001 -0.00058 -0.00049 -0.00107 0.83157 D93 0.43520 -0.00002 0.00120 0.00028 0.00148 0.43668 D94 -0.27163 -0.00003 -0.00130 -0.00025 -0.00154 -0.27317 D95 -0.44012 0.00001 0.00265 0.00104 0.00367 -0.43645 D96 -1.14695 0.00000 0.00015 0.00051 0.00065 -1.14630 D97 -3.12929 0.00000 -0.00001 -0.00031 -0.00032 -3.12961 D98 0.01125 0.00000 -0.00003 -0.00033 -0.00036 0.01088 D99 0.00012 0.00000 0.00001 0.00001 0.00002 0.00013 D100 3.14065 0.00000 -0.00001 -0.00001 -0.00002 3.14062 D101 3.12927 0.00000 0.00002 0.00030 0.00032 3.12959 D102 -0.01184 0.00000 0.00001 0.00028 0.00029 -0.01155 D103 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D104 -3.14125 0.00000 -0.00002 -0.00003 -0.00004 -3.14129 D105 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D106 3.14148 0.00000 -0.00002 0.00001 -0.00001 3.14147 D107 -3.14054 0.00000 0.00001 0.00002 0.00003 -3.14051 D108 0.00100 0.00000 0.00000 0.00003 0.00004 0.00103 D109 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D110 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D111 3.14119 0.00000 0.00002 0.00002 0.00004 3.14123 D112 -0.00052 0.00000 0.00001 0.00002 0.00002 -0.00049 D113 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D114 3.14148 0.00000 0.00004 -0.00002 0.00003 3.14151 D115 -3.14152 0.00000 0.00002 -0.00001 0.00000 -3.14151 D116 -0.00006 0.00000 0.00005 -0.00003 0.00002 -0.00004 D117 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D118 -3.14149 0.00000 -0.00004 0.00001 -0.00003 -3.14152 D119 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D120 0.00021 0.00000 -0.00003 0.00002 -0.00001 0.00020 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017034 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-2.187152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 08:27:15 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.680302 -0.219571 -0.065257 2 29 0 -0.891372 0.010464 6.426758 3 29 0 2.291087 0.119130 4.002014 4 29 0 -1.933306 -0.202761 4.211905 5 29 0 0.265114 -1.310700 4.289498 6 29 0 1.477637 -1.301169 2.034826 7 29 0 -0.872260 -0.694740 2.026824 8 29 0 -1.408258 1.682597 2.549719 9 29 0 0.958716 1.093174 2.074227 10 29 0 0.116808 1.238902 4.510973 11 7 0 0.330356 -0.126618 -2.080399 12 6 0 1.366160 -0.117011 -2.963340 13 6 0 -0.941727 -0.059192 -2.560895 14 6 0 1.167728 -0.039888 -4.350746 15 1 0 2.363471 -0.171430 -2.537244 16 6 0 -1.220240 0.019965 -3.934461 17 1 0 -1.737398 -0.069330 -1.822338 18 6 0 -0.148039 0.029876 -4.846802 19 1 0 2.023528 -0.034972 -5.018416 20 1 0 -2.250024 0.072003 -4.273630 21 1 0 -0.332974 0.090467 -5.915810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.683513 0.000000 3 Cu 4.387714 4.002404 0.000000 4 Cu 5.012519 2.456963 4.241835 0.000000 5 Cu 4.508529 2.766011 2.496322 2.463047 0.000000 6 Cu 2.493180 5.159618 2.559058 4.192936 2.560048 7 Cu 2.648214 4.456130 3.817135 2.478395 2.606284 8 Cu 3.849471 4.253779 4.270684 2.567706 3.845365 9 Cu 2.525511 4.851764 2.537781 3.822683 3.341723 10 Cu 4.835965 2.489120 2.498083 2.524045 2.563498 11 N 2.047413 8.595530 6.395358 6.687530 6.479343 12 C 2.979900 9.658502 7.030463 7.897973 7.432419 13 C 2.980756 8.988064 7.318105 6.846508 7.067575 14 C 4.316860 10.972558 8.429461 9.108345 8.779720 15 H 2.991002 9.538366 6.546110 8.000893 7.232250 16 C 4.317427 10.366442 8.679106 8.180548 8.462296 17 H 2.992521 8.292750 7.084298 6.038897 6.550235 18 C 4.859171 11.298057 9.179261 9.235880 9.243366 19 H 5.135378 11.810619 9.025712 10.044079 9.558073 20 H 5.136364 10.786475 9.439819 8.495888 9.031331 21 H 5.945739 12.355452 10.259129 10.257566 10.318395 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426898 0.000000 8 Cu 4.182866 2.492478 0.000000 9 Cu 2.450247 2.559561 2.485172 0.000000 10 Cu 3.799359 3.299731 2.523730 2.582204 0.000000 11 N 4.430677 4.317213 5.266311 4.375345 6.734719 12 C 5.137735 5.499640 6.428827 5.196888 7.698360 13 C 5.340082 4.632053 5.419396 5.140427 7.267521 14 C 6.516318 6.727836 7.564330 6.527465 9.014977 15 H 4.792164 5.619121 6.598527 4.983796 7.530863 16 C 6.682539 6.014052 6.696588 6.481047 8.637064 17 H 5.170260 3.994452 4.721490 4.878900 6.727584 18 C 7.195228 6.949554 7.682979 7.089158 9.439272 19 H 7.186756 7.645671 8.485509 7.260311 9.801408 20 H 7.455044 6.494756 7.061210 7.185687 9.172394 21 H 8.272096 7.999551 8.680800 8.155647 10.499477 11 12 13 14 15 11 N 0.000000 12 C 1.361091 0.000000 13 C 1.361477 2.343427 0.000000 14 C 2.421403 1.403644 2.766540 0.000000 15 H 2.084292 1.085886 3.307188 2.176211 0.000000 16 C 2.421442 2.766099 1.403752 2.424720 3.851212 17 H 2.084583 3.306998 1.085662 3.851425 4.163970 18 C 2.811821 2.421116 2.421414 1.407900 3.417932 19 H 3.392222 2.159212 3.851329 1.085449 2.508066 20 H 3.392355 3.850893 2.159239 3.420453 4.935446 21 H 3.898398 3.412796 3.412980 2.172216 4.330601 16 17 18 19 20 16 C 0.000000 17 H 2.176349 0.000000 18 C 1.407864 3.418083 0.000000 19 H 3.420527 4.935652 2.179303 0.000000 20 H 1.085448 2.508305 2.179138 4.339285 0.000000 21 H 2.172085 4.330642 1.086577 2.524708 2.524317 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3031932 0.0888841 0.0810545 Leave Link 202 at Wed Jul 30 08:27:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.0013111898 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 08:27:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6716 LenP2D= 26043. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 08:27:54 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 08:28:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 08:28:17 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08220907912 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08220907912 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=1.59D-03 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.32D-05 CP: 1.00D+00 E= -2210.08223392445 Delta-E= -0.000024845339 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08223392445 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01 0.988D+00 Coeff: 0.124D-01 0.988D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.30D-04 DE=-2.48D-05 OVMax= 4.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 1.06D+00 E= -2210.08223199892 Delta-E= 0.000001925538 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08223392445 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 5.49D-05 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.748D+00 0.281D+00 Coeff: -0.290D-01 0.748D+00 0.281D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=3.43D-04 DE= 1.93D-06 OVMax= 3.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.20D-06 CP: 1.00D+00 1.07D+00 3.57D-01 E= -2210.08223461130 Delta-E= -0.000002612381 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08223461130 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.332D+00 0.155D+00 0.529D+00 Coeff: -0.154D-01 0.332D+00 0.155D+00 0.529D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=5.06D-05 DE=-2.61D-06 OVMax= 1.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.07D+00 4.06D-01 6.92D-01 E= -2210.08223465816 Delta-E= -0.000000046864 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08223465816 IErMin= 5 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.703D-01 0.434D-01 0.397D+00 0.494D+00 Coeff: -0.450D-02 0.703D-01 0.434D-01 0.397D+00 0.494D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.44D-05 DE=-4.69D-08 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 1.07D+00 4.04D-01 8.25D-01 6.64D-01 E= -2210.08223467883 Delta-E= -0.000000020672 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08223467883 IErMin= 6 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.318D-01-0.384D-02 0.225D+00 0.419D+00 0.392D+00 Coeff: 0.347D-03-0.318D-01-0.384D-02 0.225D+00 0.419D+00 0.392D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=1.12D-05 DE=-2.07D-08 OVMax= 3.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.07D+00 4.03D-01 8.48D-01 7.79D-01 CP: 6.93D-01 E= -2210.08223468498 Delta-E= -0.000000006145 Rises=F Damp=F DIIS: error= 9.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08223468498 IErMin= 7 ErrMin= 9.88D-07 ErrMax= 9.88D-07 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 7.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.252D-01-0.620D-02 0.696D-01 0.168D+00 0.204D+00 Coeff-Com: 0.589D+00 Coeff: 0.695D-03-0.252D-01-0.620D-02 0.696D-01 0.168D+00 0.204D+00 Coeff: 0.589D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=4.31D-06 DE=-6.15D-09 OVMax= 2.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.07D+00 4.10D-01 8.66D-01 7.90D-01 CP: 6.90D-01 8.13D-01 E= -2210.08223468544 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08223468544 IErMin= 8 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.135D-01-0.411D-02 0.176D-01 0.606D-01 0.831D-01 Coeff-Com: 0.402D+00 0.454D+00 Coeff: 0.461D-03-0.135D-01-0.411D-02 0.176D-01 0.606D-01 0.831D-01 Coeff: 0.402D+00 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.95D-06 DE=-4.64D-10 OVMax= 1.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.24D-08 CP: 1.00D+00 1.07D+00 4.11D-01 8.68D-01 7.98D-01 CP: 7.09D-01 9.29D-01 8.32D-01 E= -2210.08223468561 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08223468561 IErMin= 9 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.148D-02-0.121D-02-0.154D-01-0.206D-01-0.155D-01 Coeff-Com: 0.131D+00 0.423D+00 0.499D+00 Coeff: 0.132D-03-0.148D-02-0.121D-02-0.154D-01-0.206D-01-0.155D-01 Coeff: 0.131D+00 0.423D+00 0.499D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.03D-06 DE=-1.72D-10 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.07D+00 4.11D-01 8.70D-01 8.06D-01 CP: 7.29D-01 9.94D-01 9.91D-01 7.61D-01 E= -2210.08223468560 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08223468561 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-05 0.138D-02-0.100D-03-0.127D-01-0.227D-01-0.235D-01 Coeff-Com: 0.128D-01 0.213D+00 0.313D+00 0.519D+00 Coeff: 0.649D-05 0.138D-02-0.100D-03-0.127D-01-0.227D-01-0.235D-01 Coeff: 0.128D-01 0.213D+00 0.313D+00 0.519D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=4.01D-07 DE= 1.09D-11 OVMax= 3.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.07D+00 4.11D-01 8.71D-01 8.08D-01 CP: 7.39D-01 1.02D+00 1.03D+00 7.96D-01 9.05D-01 E= -2210.08223468562 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08223468562 IErMin=11 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 4.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.119D-02 0.207D-03-0.506D-02-0.106D-01-0.126D-01 Coeff-Com: -0.214D-01 0.484D-01 0.103D+00 0.332D+00 0.564D+00 Coeff: -0.218D-04 0.119D-02 0.207D-03-0.506D-02-0.106D-01-0.126D-01 Coeff: -0.214D-01 0.484D-01 0.103D+00 0.332D+00 0.564D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.43D-07 DE=-1.73D-11 OVMax= 1.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 1.07D+00 4.11D-01 8.70D-01 8.10D-01 CP: 7.41D-01 1.02D+00 1.06D+00 8.16D-01 9.84D-01 CP: 7.86D-01 E= -2210.08223468561 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08223468562 IErMin=12 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.544D-03 0.148D-03-0.110D-02-0.284D-02-0.377D-02 Coeff-Com: -0.159D-01-0.949D-02 0.116D-01 0.119D+00 0.417D+00 0.485D+00 Coeff: -0.159D-04 0.544D-03 0.148D-03-0.110D-02-0.284D-02-0.377D-02 Coeff: -0.159D-01-0.949D-02 0.116D-01 0.119D+00 0.417D+00 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=1.07D-07 DE= 1.09D-11 OVMax= 6.84D-07 SCF Done: E(RB+HF-LYP) = -2210.08223469 A.U. after 12 cycles Convg = 0.5682D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521061835892D+03 PE=-1.266774493775D+04 EE= 5.294599555980D+03 Leave Link 502 at Wed Jul 30 08:35:49 2008, MaxMem= 1009254400 cpu: 1751.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6716 LenP2D= 26043. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 08:36:12 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 08:36:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 08:38:56 2008, MaxMem= 1009254400 cpu: 570.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.04660941D-02 1.69570902D-02-3.93846006D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000031845 0.000074618 0.000148506 2 29 0.000048804 -0.000090608 -0.000031598 3 29 -0.000214439 0.000142464 0.000157669 4 29 0.000005376 0.000091571 -0.000066623 5 29 0.000044622 0.000115599 -0.000040076 6 29 -0.000210335 -0.000076476 -0.000115755 7 29 0.000178842 0.000001910 0.000058998 8 29 -0.000052367 -0.000025833 0.000090428 9 29 -0.000011591 -0.000053573 -0.000077362 10 29 0.000174265 -0.000119563 -0.000162353 11 7 0.000085371 -0.000056718 0.000345758 12 6 0.000356715 0.000020469 -0.000331892 13 6 -0.000459133 0.000003434 -0.000209243 14 6 0.000000323 -0.000006682 0.000143791 15 1 -0.000086025 0.000004260 0.000034693 16 6 0.000025611 -0.000011035 0.000146986 17 1 0.000087943 -0.000005801 -0.000003483 18 6 -0.000020929 0.000004566 -0.000188641 19 1 -0.000018083 -0.000002274 0.000019280 20 1 0.000021877 -0.000006371 0.000015002 21 1 0.000011307 -0.000003958 0.000065916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459133 RMS 0.000130669 Leave Link 716 at Wed Jul 30 08:39:07 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298941 RMS 0.000039549 Search for a local minimum. Step number 69 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Trust test= 1.42D+00 RLast= 3.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00163 0.00388 0.00573 0.00815 Eigenvalues --- 0.01133 0.01613 0.01879 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02142 0.02177 0.02209 Eigenvalues --- 0.02364 0.02866 0.03077 0.03215 0.04000 Eigenvalues --- 0.04667 0.05237 0.06022 0.06494 0.07269 Eigenvalues --- 0.07732 0.07933 0.08027 0.08489 0.09223 Eigenvalues --- 0.09510 0.09667 0.10124 0.10515 0.11291 Eigenvalues --- 0.11888 0.12124 0.15880 0.16001 0.16011 Eigenvalues --- 0.16035 0.16138 0.17875 0.22021 0.22791 Eigenvalues --- 0.24571 0.33178 0.33632 0.33968 0.33998 Eigenvalues --- 0.36443 0.41031 0.44326 0.45573 0.45974 Eigenvalues --- 0.54691 0.756691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86104246D-06. Quartic linear search produced a step of 0.72681. Iteration 1 RMS(Cart)= 0.00260997 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71143 -0.00009 -0.00114 -0.00184 -0.00299 4.70844 R2 5.00440 -0.00005 0.00259 0.00105 0.00364 5.00804 R3 7.27445 0.00000 0.00562 0.00107 0.00669 7.28113 R4 4.77252 -0.00008 0.00074 -0.00105 -0.00031 4.77221 R5 3.86905 -0.00004 0.00025 -0.00034 -0.00009 3.86896 R6 7.56345 -0.00008 -0.00432 -0.00252 -0.00685 7.55660 R7 4.64299 0.00001 -0.00263 -0.00048 -0.00310 4.63988 R8 5.22700 -0.00005 -0.00812 -0.00017 -0.00829 5.21871 R9 4.70375 0.00005 0.00280 -0.00011 0.00269 4.70644 R10 4.71737 -0.00005 -0.00104 -0.00121 -0.00225 4.71512 R11 4.83592 0.00007 -0.00253 0.00203 -0.00051 4.83541 R12 4.79571 -0.00002 0.00159 -0.00050 0.00109 4.79680 R13 4.72069 -0.00013 -0.00028 -0.00207 -0.00235 4.71834 R14 4.65449 -0.00002 0.00033 0.00022 0.00054 4.65503 R15 4.68349 -0.00002 -0.00037 -0.00024 -0.00060 4.68289 R16 4.85226 -0.00006 0.00123 -0.00081 0.00042 4.85268 R17 4.76975 -0.00002 -0.00024 -0.00033 -0.00058 4.76918 R18 4.83779 -0.00002 0.00133 -0.00022 0.00111 4.83890 R19 4.92516 -0.00006 0.00064 -0.00127 -0.00063 4.92453 R20 4.58617 -0.00007 0.00014 -0.00089 -0.00075 4.58542 R21 4.63029 -0.00001 0.00082 -0.00001 0.00081 4.63110 R22 4.71010 -0.00001 -0.00110 -0.00011 -0.00121 4.70889 R23 4.69630 0.00002 0.00343 0.00052 0.00395 4.70025 R24 4.76916 -0.00002 -0.00234 -0.00021 -0.00255 4.76661 R25 4.87966 -0.00005 -0.00002 0.00009 0.00007 4.87973 R26 2.57209 0.00027 -0.00012 0.00029 0.00016 2.57225 R27 2.57282 0.00030 -0.00023 0.00027 0.00003 2.57285 R28 2.65250 -0.00010 0.00004 -0.00012 -0.00009 2.65242 R29 2.05203 -0.00007 0.00002 -0.00007 -0.00005 2.05198 R30 2.65271 -0.00011 0.00012 -0.00012 0.00000 2.65271 R31 2.05160 -0.00007 0.00003 -0.00008 -0.00004 2.05156 R32 2.66054 0.00007 0.00002 0.00004 0.00006 2.66061 R33 2.05120 -0.00003 0.00001 -0.00002 -0.00001 2.05119 R34 2.66048 0.00008 -0.00006 0.00005 -0.00001 2.66047 R35 2.05120 -0.00003 0.00001 -0.00002 -0.00001 2.05119 R36 2.05333 -0.00007 0.00003 -0.00008 -0.00004 2.05329 A1 1.38542 0.00001 -0.00059 0.00002 -0.00057 1.38484 A2 2.69846 -0.00003 -0.00144 -0.00019 -0.00163 2.69683 A3 1.03404 0.00000 -0.00036 -0.00015 -0.00052 1.03353 A4 2.32607 0.00001 0.00259 -0.00044 0.00216 2.32822 A5 2.15728 0.00001 0.00270 -0.00021 0.00249 2.15977 A6 2.54819 0.00001 0.00046 0.00010 0.00054 2.54873 A7 1.36273 0.00000 0.00095 0.00011 0.00105 1.36378 A8 1.01417 -0.00002 0.00084 0.00006 0.00089 1.01506 A9 1.77000 0.00000 -0.00017 0.00022 0.00004 1.77004 A10 1.62399 0.00002 0.00110 0.00052 0.00162 1.62561 A11 1.45175 0.00000 0.00131 0.00011 0.00142 1.45317 A12 1.07799 0.00000 0.00020 0.00044 0.00064 1.07863 A13 1.69989 -0.00001 -0.00017 0.00024 0.00006 1.69995 A14 2.25293 -0.00001 -0.00150 -0.00025 -0.00175 2.25118 A15 2.01874 0.00002 0.00078 0.00021 0.00100 2.01974 A16 1.73977 0.00000 0.00036 -0.00001 0.00035 1.74012 A17 1.07950 -0.00002 0.00002 0.00005 0.00007 1.07957 A18 1.44054 -0.00002 -0.00141 -0.00006 -0.00147 1.43907 A19 2.63989 0.00003 0.00043 0.00024 0.00066 2.64056 A20 1.95570 0.00002 0.00021 0.00001 0.00022 1.95592 A21 2.05230 0.00000 0.00004 -0.00039 -0.00036 2.05194 A22 1.68990 0.00000 -0.00094 0.00018 -0.00077 1.68913 A23 1.97504 0.00000 -0.00027 0.00007 -0.00020 1.97484 A24 2.10412 -0.00002 0.00089 -0.00042 0.00047 2.10458 A25 2.20433 0.00000 0.00107 0.00037 0.00144 2.20577 A26 1.74329 -0.00002 -0.00047 -0.00073 -0.00120 1.74209 A27 1.45974 -0.00001 0.00103 -0.00017 0.00086 1.46059 A28 1.10494 -0.00001 -0.00009 -0.00003 -0.00011 1.10483 A29 2.71863 0.00001 0.00165 -0.00015 0.00150 2.72013 A30 2.06281 0.00000 -0.00012 -0.00034 -0.00045 2.06236 A31 2.05018 0.00002 0.00036 0.00047 0.00083 2.05101 A32 1.70836 0.00000 0.00083 0.00018 0.00101 1.70937 A33 2.03294 0.00003 0.00096 0.00042 0.00138 2.03432 A34 1.75978 -0.00001 -0.00049 0.00007 -0.00043 1.75936 A35 1.68421 -0.00003 -0.00115 -0.00030 -0.00144 1.68277 A36 1.71577 0.00000 0.00034 0.00000 0.00034 1.71610 A37 1.08017 -0.00002 -0.00025 -0.00019 -0.00045 1.07972 A38 1.43578 -0.00002 -0.00088 -0.00011 -0.00099 1.43479 A39 2.09659 0.00001 -0.00130 0.00022 -0.00108 2.09550 A40 2.48622 0.00000 -0.00105 0.00037 -0.00069 2.48553 A41 2.03279 -0.00002 -0.00131 -0.00054 -0.00185 2.03094 A42 2.02256 0.00000 -0.00084 -0.00010 -0.00094 2.02162 A43 1.71062 -0.00001 -0.00105 0.00022 -0.00083 1.70979 A44 2.02654 -0.00001 0.00018 -0.00011 0.00006 2.02661 A45 2.55083 0.00000 -0.00078 -0.00026 -0.00104 2.54978 A46 2.01173 0.00002 -0.00003 0.00009 0.00006 2.01178 A47 2.03358 0.00003 0.00129 0.00024 0.00153 2.03510 A48 1.69187 0.00001 0.00148 -0.00002 0.00147 1.69334 A49 2.10450 0.00001 -0.00030 -0.00041 -0.00071 2.10379 A50 2.10518 0.00002 0.00021 0.00048 0.00068 2.10586 A51 2.07345 -0.00003 0.00010 -0.00007 0.00003 2.07348 A52 2.13412 -0.00005 -0.00003 -0.00004 -0.00007 2.13405 A53 2.03089 -0.00004 0.00010 -0.00023 -0.00013 2.03076 A54 2.11817 0.00009 -0.00007 0.00027 0.00020 2.11837 A55 2.13354 -0.00004 0.00000 -0.00003 -0.00003 2.13350 A56 2.03110 -0.00004 0.00019 -0.00022 -0.00003 2.03107 A57 2.11855 0.00008 -0.00018 0.00025 0.00007 2.11862 A58 2.07499 0.00006 -0.00005 0.00010 0.00005 2.07504 A59 2.09068 -0.00004 0.00005 -0.00004 0.00001 2.09069 A60 2.11751 -0.00003 0.00000 -0.00006 -0.00006 2.11745 A61 2.07532 0.00005 -0.00006 0.00009 0.00003 2.07535 A62 2.09057 -0.00003 0.00002 -0.00005 -0.00003 2.09054 A63 2.11729 -0.00002 0.00004 -0.00004 0.00000 2.11729 A64 2.07495 0.00001 0.00004 -0.00005 -0.00001 2.07494 A65 2.10420 0.00000 -0.00005 0.00002 -0.00003 2.10417 A66 2.10404 0.00000 0.00001 0.00003 0.00004 2.10407 D1 -0.89371 0.00000 -0.00037 -0.00002 -0.00038 -0.89409 D2 0.34931 -0.00003 0.00040 -0.00076 -0.00035 0.34896 D3 2.65541 0.00002 -0.00460 0.00177 -0.00282 2.65259 D4 -2.38476 -0.00001 -0.00383 0.00102 -0.00280 -2.38755 D5 0.30379 0.00000 -0.00220 -0.00038 -0.00258 0.30121 D6 -0.98436 -0.00001 -0.00189 -0.00023 -0.00213 -0.98649 D7 -2.13770 -0.00001 -0.00305 -0.00032 -0.00337 -2.14106 D8 2.85733 -0.00003 -0.00275 -0.00018 -0.00292 2.85442 D9 -0.65804 0.00002 0.00015 0.00064 0.00078 -0.65726 D10 0.38989 0.00002 0.00002 0.00063 0.00065 0.39054 D11 2.27808 -0.00001 0.00117 -0.00028 0.00090 2.27898 D12 -2.95718 -0.00001 0.00105 -0.00028 0.00078 -2.95641 D13 1.42969 0.00000 -0.00075 -0.00003 -0.00078 1.42891 D14 0.10044 0.00002 0.00151 0.00035 0.00185 0.10229 D15 -2.70716 0.00001 0.00353 -0.00101 0.00254 -2.70462 D16 2.24677 0.00003 0.00579 -0.00063 0.00517 2.25194 D17 -1.14200 -0.00003 0.00279 -0.00177 0.00102 -1.14098 D18 2.01166 -0.00003 0.00254 -0.00203 0.00051 2.01216 D19 -2.91760 0.00001 -0.00083 -0.00005 -0.00087 -2.91847 D20 0.23606 0.00000 -0.00108 -0.00031 -0.00138 0.23468 D21 2.48628 0.00000 -0.00150 0.00034 -0.00116 2.48512 D22 -0.64325 0.00000 -0.00175 0.00008 -0.00167 -0.64492 D23 1.65446 -0.00002 -0.00480 0.00088 -0.00392 1.65054 D24 -1.47507 -0.00002 -0.00505 0.00061 -0.00444 -1.47950 D25 -0.51421 -0.00003 -0.00133 -0.00036 -0.00169 -0.51590 D26 0.48771 -0.00003 -0.00077 -0.00046 -0.00123 0.48648 D27 0.23330 0.00003 0.00068 0.00046 0.00114 0.23444 D28 -0.98818 0.00001 0.00096 0.00023 0.00120 -0.98698 D29 0.00649 0.00000 0.00090 -0.00025 0.00066 0.00715 D30 -1.02320 0.00000 0.00117 -0.00003 0.00113 -1.02206 D31 1.52972 0.00001 0.00020 -0.00013 0.00007 1.52979 D32 0.28638 0.00000 -0.00197 -0.00022 -0.00218 0.28420 D33 -0.80464 -0.00002 0.00038 -0.00084 -0.00047 -0.80511 D34 0.20523 -0.00002 -0.00037 -0.00058 -0.00096 0.20428 D35 0.26790 -0.00001 -0.00051 -0.00044 -0.00095 0.26695 D36 1.27777 -0.00001 -0.00126 -0.00018 -0.00144 1.27633 D37 1.77018 0.00002 0.00144 0.00049 0.00192 1.77210 D38 0.60351 0.00002 0.00082 0.00012 0.00094 0.60445 D39 1.12702 0.00000 0.00006 0.00016 0.00022 1.12724 D40 -0.03965 0.00000 -0.00056 -0.00021 -0.00076 -0.04041 D41 -2.03251 0.00001 0.00147 -0.00004 0.00143 -2.03109 D42 0.08736 0.00003 0.00014 0.00036 0.00051 0.08787 D43 -1.29964 0.00001 0.00041 0.00022 0.00063 -1.29902 D44 0.82023 0.00002 -0.00092 0.00062 -0.00029 0.81994 D45 -0.25594 0.00001 0.00046 0.00033 0.00079 -0.25515 D46 -1.45762 0.00000 -0.00065 0.00037 -0.00028 -1.45790 D47 0.63650 0.00000 0.00171 0.00019 0.00189 0.63839 D48 -0.56519 -0.00001 0.00059 0.00023 0.00083 -0.56436 D49 0.56275 0.00001 -0.00074 0.00064 -0.00010 0.56265 D50 -0.62335 -0.00002 0.00012 -0.00006 0.00007 -0.62329 D51 -0.26486 0.00002 0.00048 0.00048 0.00096 -0.26390 D52 -1.45096 -0.00001 0.00134 -0.00021 0.00113 -1.44984 D53 -1.16104 -0.00003 0.00060 -0.00005 0.00055 -1.16049 D54 0.13263 -0.00001 -0.00031 -0.00022 -0.00053 0.13210 D55 -0.44912 -0.00002 0.00211 0.00027 0.00239 -0.44673 D56 0.84455 0.00000 0.00121 0.00010 0.00130 0.84586 D57 1.96963 -0.00002 -0.00204 -0.00053 -0.00257 1.96707 D58 1.25922 0.00000 -0.00142 -0.00014 -0.00156 1.25766 D59 0.73733 -0.00001 -0.00024 -0.00052 -0.00076 0.73657 D60 0.02691 0.00001 0.00038 -0.00013 0.00025 0.02716 D61 0.25926 -0.00001 -0.00052 -0.00035 -0.00087 0.25838 D62 1.30526 0.00001 0.00065 -0.00026 0.00040 1.30566 D63 -0.85887 -0.00001 -0.00146 -0.00003 -0.00149 -0.86037 D64 0.18713 0.00001 -0.00029 0.00007 -0.00022 0.18690 D65 -1.00093 0.00003 -0.00081 0.00091 0.00009 -1.00084 D66 -0.17630 0.00001 -0.00023 0.00039 0.00016 -0.17614 D67 0.05209 0.00004 -0.00065 0.00067 0.00002 0.05210 D68 0.87672 0.00001 -0.00006 0.00015 0.00008 0.87681 D69 2.38221 0.00002 0.00190 0.00009 0.00199 2.38420 D70 0.59737 0.00000 -0.00016 -0.00006 -0.00021 0.59716 D71 0.59307 0.00001 0.00131 0.00052 0.00183 0.59489 D72 -1.19177 0.00000 -0.00075 0.00038 -0.00037 -1.19214 D73 -0.58036 -0.00001 -0.00071 0.00011 -0.00060 -0.58096 D74 0.65596 -0.00001 0.00036 0.00025 0.00062 0.65657 D75 -1.45493 -0.00001 -0.00184 0.00005 -0.00179 -1.45672 D76 -0.21861 -0.00001 -0.00077 0.00019 -0.00058 -0.21919 D77 -0.87906 0.00000 0.00094 -0.00016 0.00078 -0.87828 D78 0.17049 -0.00001 -0.00053 -0.00018 -0.00071 0.16979 D79 0.21813 0.00000 0.00036 -0.00028 0.00008 0.21821 D80 1.26768 0.00000 -0.00111 -0.00030 -0.00140 1.26628 D81 1.29137 0.00001 0.00121 0.00009 0.00131 1.29267 D82 0.20255 0.00002 0.00092 0.00008 0.00100 0.20355 D83 0.21832 0.00001 0.00067 -0.00020 0.00047 0.21879 D84 -0.87050 0.00001 0.00038 -0.00021 0.00016 -0.87033 D85 -0.60092 -0.00002 0.00078 -0.00021 0.00056 -0.60035 D86 0.61552 -0.00001 -0.00105 0.00023 -0.00081 0.61471 D87 -1.43153 -0.00001 0.00139 -0.00015 0.00124 -1.43029 D88 -0.21509 0.00000 -0.00043 0.00029 -0.00014 -0.21522 D89 -2.09807 -0.00001 0.00146 -0.00002 0.00144 -2.09662 D90 0.12016 0.00000 -0.00046 -0.00030 -0.00076 0.11941 D91 -1.38666 -0.00002 0.00114 0.00010 0.00123 -1.38543 D92 0.83157 0.00000 -0.00078 -0.00018 -0.00097 0.83060 D93 0.43668 -0.00002 0.00108 -0.00020 0.00087 0.43756 D94 -0.27317 -0.00003 -0.00112 -0.00042 -0.00153 -0.27469 D95 -0.43645 0.00000 0.00267 0.00038 0.00304 -0.43340 D96 -1.14630 -0.00001 0.00048 0.00017 0.00064 -1.14566 D97 -3.12961 0.00000 -0.00023 -0.00026 -0.00049 -3.13010 D98 0.01088 0.00000 -0.00026 -0.00027 -0.00053 0.01035 D99 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 D100 3.14062 0.00000 -0.00002 0.00000 -0.00002 3.14060 D101 3.12959 0.00000 0.00023 0.00024 0.00048 3.13006 D102 -0.01155 0.00000 0.00021 0.00025 0.00046 -0.01110 D103 -0.00015 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D104 -3.14129 0.00000 -0.00003 -0.00001 -0.00004 -3.14133 D105 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D106 3.14147 0.00000 -0.00001 0.00001 0.00000 3.14147 D107 -3.14051 0.00000 0.00002 0.00001 0.00004 -3.14048 D108 0.00103 0.00000 0.00003 0.00002 0.00005 0.00108 D109 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D110 3.14157 0.00000 -0.00001 0.00000 0.00000 3.14157 D111 3.14123 0.00000 0.00003 0.00001 0.00004 3.14127 D112 -0.00049 0.00000 0.00002 0.00000 0.00002 -0.00048 D113 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 D114 3.14151 0.00000 0.00002 -0.00002 0.00000 3.14151 D115 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D116 -0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00005 D117 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D118 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D119 -3.14151 0.00000 0.00001 0.00001 0.00001 -3.14150 D120 0.00020 0.00000 -0.00001 0.00002 0.00002 0.00022 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.013746 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-1.590822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 08:39:20 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.676173 -0.217697 -0.065503 2 29 0 -0.884098 0.004871 6.428248 3 29 0 2.290649 0.117043 3.999536 4 29 0 -1.932370 -0.201235 4.217538 5 29 0 0.265486 -1.311287 4.289848 6 29 0 1.473560 -1.300374 2.032128 7 29 0 -0.875117 -0.690767 2.030431 8 29 0 -1.409722 1.685630 2.555962 9 29 0 0.957725 1.095043 2.073379 10 29 0 0.119414 1.238557 4.511537 11 7 0 0.328078 -0.125624 -2.080955 12 6 0 1.365395 -0.116003 -2.962255 13 6 0 -0.943290 -0.059429 -2.563562 14 6 0 1.169109 -0.040069 -4.349985 15 1 0 2.361960 -0.169400 -2.534355 16 6 0 -1.219591 0.018503 -3.937645 17 1 0 -1.740106 -0.069576 -1.826274 18 6 0 -0.145923 0.028437 -4.848253 19 1 0 2.025950 -0.035091 -5.016307 20 1 0 -2.248852 0.069577 -4.278519 21 1 0 -0.329121 0.088089 -5.917589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.682274 0.000000 3 Cu 4.386699 3.998780 0.000000 4 Cu 5.014899 2.455320 4.240604 0.000000 5 Cu 4.509288 2.761625 2.495133 2.463335 0.000000 6 Cu 2.491600 5.156364 2.558789 4.193386 2.560636 7 Cu 2.650139 4.452503 3.814709 2.478076 2.605951 8 Cu 3.853011 4.253920 4.270494 2.567929 3.846322 9 Cu 2.525346 4.852388 2.538356 3.824971 3.344002 10 Cu 4.835281 2.490543 2.496838 2.523739 2.563628 11 N 2.047363 8.596101 6.393977 6.692261 6.480497 12 C 2.979352 9.656934 7.026873 7.901389 7.431789 13 C 2.981276 8.992235 7.318727 6.854320 7.070892 14 C 4.316401 10.972146 8.425974 9.113045 8.779478 15 H 2.989890 9.533914 6.540555 8.001896 7.229720 16 C 4.317777 10.371330 8.679305 8.189221 8.465544 17 H 2.993436 8.299122 7.086740 6.048303 6.555241 18 C 4.859128 11.300661 9.177587 9.242982 9.244945 19 H 5.134755 11.808803 9.021011 10.047875 9.556800 20 H 5.136906 10.793592 9.441162 8.506262 9.035795 21 H 5.945674 12.358585 10.257359 10.265229 10.320057 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426501 0.000000 8 Cu 4.183770 2.491836 0.000000 9 Cu 2.450675 2.559349 2.487265 0.000000 10 Cu 3.798335 3.296554 2.522380 2.582242 0.000000 11 N 4.428275 4.320945 5.272722 4.375497 6.735390 12 C 5.134033 5.502468 6.434118 5.195232 7.697068 13 C 5.338677 4.637673 5.428841 5.142751 7.271253 14 C 6.512482 6.731417 7.571031 6.526313 9.014616 15 H 4.787601 5.620299 6.601367 4.980151 7.527014 16 C 6.680620 6.019939 6.706892 6.483213 8.641188 17 H 5.170085 4.001032 4.732219 4.882819 6.733266 18 C 7.192226 6.954515 7.691936 7.089759 9.441422 19 H 7.182375 7.648701 8.491407 7.258234 9.799840 20 H 7.453683 6.501395 7.072899 7.188903 9.178251 21 H 8.268947 8.004734 8.690277 8.156317 10.501972 11 12 13 14 15 11 N 0.000000 12 C 1.361178 0.000000 13 C 1.361495 2.343540 0.000000 14 C 2.421393 1.403598 2.766570 0.000000 15 H 2.084265 1.085860 3.307208 2.176266 0.000000 16 C 2.421436 2.766158 1.403752 2.424735 3.851239 17 H 2.084560 3.307074 1.085639 3.851430 4.163927 18 C 2.811823 2.421143 2.421431 1.407932 3.418003 19 H 3.392234 2.159169 3.851355 1.085444 2.508192 20 H 3.392339 3.850944 2.159216 3.420466 4.935465 21 H 3.898377 3.412776 3.412985 2.172211 4.330646 16 17 18 19 20 16 C 0.000000 17 H 2.176369 0.000000 18 C 1.407860 3.418096 0.000000 19 H 3.420515 4.935654 2.179291 0.000000 20 H 1.085441 2.508325 2.179128 4.339265 0.000000 21 H 2.172086 4.330658 1.086554 2.524647 2.524334 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3034043 0.0888412 0.0810393 Leave Link 202 at Wed Jul 30 08:39:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.0682477095 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 08:39:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 08:40:04 2008, MaxMem= 1009254400 cpu: 28.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 08:40:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 08:40:27 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08222039512 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08222039512 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 8.89D-06 BMatP= 8.89D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.26D-03 OVMax= 1.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.72D-05 CP: 1.00D+00 E= -2210.08223642755 Delta-E= -0.000016032434 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08223642755 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 8.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01 0.983D+00 Coeff: 0.170D-01 0.983D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=4.04D-04 DE=-1.60D-05 OVMax= 2.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.06D+00 E= -2210.08223523539 Delta-E= 0.000001192165 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08223642755 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 4.89D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.738D+00 0.290D+00 Coeff: -0.287D-01 0.738D+00 0.290D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=3.05D-04 DE= 1.19D-06 OVMax= 2.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.07D+00 3.58D-01 E= -2210.08223687748 Delta-E= -0.000001642088 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08223687748 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.357D+00 0.168D+00 0.492D+00 Coeff: -0.165D-01 0.357D+00 0.168D+00 0.492D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=4.64D-05 DE=-1.64D-06 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.07D+00 3.96D-01 7.17D-01 E= -2210.08223690974 Delta-E= -0.000000032269 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08223690974 IErMin= 5 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.673D-01 0.435D-01 0.379D+00 0.515D+00 Coeff: -0.439D-02 0.673D-01 0.435D-01 0.379D+00 0.515D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.67D-05 DE=-3.23D-08 OVMax= 7.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 1.07D+00 3.98D-01 8.02D-01 6.86D-01 E= -2210.08223692097 Delta-E= -0.000000011228 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08223692097 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.276D-01-0.322D-02 0.206D+00 0.413D+00 0.411D+00 Coeff: 0.197D-03-0.276D-01-0.322D-02 0.206D+00 0.413D+00 0.411D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=9.80D-06 DE=-1.12D-08 OVMax= 2.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.07D+00 3.97D-01 8.35D-01 7.65D-01 CP: 7.00D-01 E= -2210.08223692437 Delta-E= -0.000000003393 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08223692437 IErMin= 7 ErrMin= 5.93D-07 ErrMax= 5.93D-07 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.248D-01-0.641D-02 0.877D-01 0.216D+00 0.263D+00 Coeff-Com: 0.464D+00 Coeff: 0.575D-03-0.248D-01-0.641D-02 0.877D-01 0.216D+00 0.263D+00 Coeff: 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=3.61D-06 DE=-3.39D-09 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.07D+00 4.00D-01 8.55D-01 7.73D-01 CP: 6.63D-01 7.69D-01 E= -2210.08223692465 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08223692465 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.132D-01-0.419D-02 0.205D-01 0.725D-01 0.102D+00 Coeff-Com: 0.347D+00 0.475D+00 Coeff: 0.415D-03-0.132D-01-0.419D-02 0.205D-01 0.725D-01 0.102D+00 Coeff: 0.347D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=2.53D-06 DE=-2.84D-10 OVMax= 8.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 1.00D+00 1.07D+00 4.02D-01 8.54D-01 7.87D-01 CP: 6.74D-01 8.49D-01 8.11D-01 E= -2210.08223692475 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08223692475 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.260D-02-0.142D-02-0.100D-01-0.105D-01 0.150D-03 Coeff-Com: 0.129D+00 0.335D+00 0.561D+00 Coeff: 0.147D-03-0.260D-02-0.142D-02-0.100D-01-0.105D-01 0.150D-03 Coeff: 0.129D+00 0.335D+00 0.561D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=7.00D-07 DE=-1.01D-10 OVMax= 6.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.07D+00 4.02D-01 8.56D-01 7.91D-01 CP: 6.95D-01 8.97D-01 9.28D-01 8.96D-01 E= -2210.08223692473 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08223692475 IErMin=10 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04 0.722D-03-0.286D-03-0.113D-01-0.215D-01-0.193D-01 Coeff-Com: 0.293D-01 0.158D+00 0.425D+00 0.440D+00 Coeff: 0.275D-04 0.722D-03-0.286D-03-0.113D-01-0.215D-01-0.193D-01 Coeff: 0.293D-01 0.158D+00 0.425D+00 0.440D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=4.42D-07 DE= 2.27D-11 OVMax= 2.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.07D+00 4.02D-01 8.57D-01 7.93D-01 CP: 7.03D-01 9.26D-01 9.50D-01 9.64D-01 6.82D-01 E= -2210.08223692466 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08223692475 IErMin=11 ErrMin= 5.34D-08 ErrMax= 5.34D-08 EMaxC= 1.00D-01 BMatC= 8.17D-13 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.116D-02 0.161D-03-0.563D-02-0.128D-01-0.143D-01 Coeff-Com: -0.103D-01 0.284D-01 0.157D+00 0.324D+00 0.532D+00 Coeff: -0.158D-04 0.116D-02 0.161D-03-0.563D-02-0.128D-01-0.143D-01 Coeff: -0.103D-01 0.284D-01 0.157D+00 0.324D+00 0.532D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.78D-07 DE= 6.73D-11 OVMax= 1.41D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.98D-09 CP: 1.00D+00 1.07D+00 4.02D-01 8.56D-01 7.94D-01 CP: 7.04D-01 9.39D-01 9.81D-01 9.80D-01 7.68D-01 CP: 7.38D-01 E= -2210.08223692473 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -2210.08223692475 IErMin=12 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 9.58D-14 BMatP= 8.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.540D-03 0.146D-03-0.130D-02-0.356D-02-0.433D-02 Coeff-Com: -0.106D-01-0.127D-01 0.161D-01 0.974D-01 0.318D+00 0.600D+00 Coeff: -0.140D-04 0.540D-03 0.146D-03-0.130D-02-0.356D-02-0.433D-02 Coeff: -0.106D-01-0.127D-01 0.161D-01 0.974D-01 0.318D+00 0.600D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=6.76D-08 DE=-7.28D-11 OVMax= 6.59D-07 SCF Done: E(RB+HF-LYP) = -2210.08223692 A.U. after 12 cycles Convg = 0.4327D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521060283581D+03 PE=-1.266787618993D+04 EE= 5.294665421718D+03 Leave Link 502 at Wed Jul 30 08:47:57 2008, MaxMem= 1009254400 cpu: 1748.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 08:48:19 2008, MaxMem= 1009254400 cpu: 41.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 08:48:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 08:51:02 2008, MaxMem= 1009254400 cpu: 565.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.93371491D-02 1.74411189D-02-3.93965186D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001560 0.000114584 0.000103566 2 29 0.000082416 -0.000048904 0.000045499 3 29 -0.000121649 0.000154220 0.000146759 4 29 -0.000047538 0.000078446 -0.000132312 5 29 0.000020100 0.000070795 -0.000050541 6 29 -0.000193469 -0.000090969 -0.000021038 7 29 0.000180283 -0.000018258 -0.000011144 8 29 -0.000009676 -0.000022122 0.000060842 9 29 -0.000075084 -0.000051165 -0.000065178 10 29 0.000163885 -0.000123149 -0.000105585 11 7 0.000105130 -0.000066726 0.000302587 12 6 0.000268048 0.000025826 -0.000275847 13 6 -0.000396107 0.000002291 -0.000200572 14 6 -0.000008094 -0.000004465 0.000109446 15 1 -0.000065439 0.000002315 0.000027703 16 6 0.000018222 -0.000009610 0.000136514 17 1 0.000071522 -0.000005271 0.000003840 18 6 -0.000000905 0.000003140 -0.000153111 19 1 -0.000012629 -0.000001801 0.000016003 20 1 0.000016387 -0.000005620 0.000010904 21 1 0.000006158 -0.000003557 0.000051666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396107 RMS 0.000112641 Leave Link 716 at Wed Jul 30 08:51:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267286 RMS 0.000033658 Search for a local minimum. Step number 70 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 Trust test= 1.41D+00 RLast= 2.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00166 0.00364 0.00571 0.00751 Eigenvalues --- 0.01139 0.01773 0.01840 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02142 0.02177 0.02209 Eigenvalues --- 0.02362 0.02687 0.03083 0.03371 0.04021 Eigenvalues --- 0.04308 0.05216 0.06035 0.06497 0.07227 Eigenvalues --- 0.07736 0.07932 0.08016 0.08504 0.09177 Eigenvalues --- 0.09505 0.09671 0.10092 0.10509 0.11317 Eigenvalues --- 0.11917 0.12142 0.15771 0.16001 0.16009 Eigenvalues --- 0.16025 0.16138 0.17669 0.22021 0.22646 Eigenvalues --- 0.24625 0.33178 0.33629 0.33968 0.33981 Eigenvalues --- 0.36418 0.41033 0.44241 0.45512 0.45993 Eigenvalues --- 0.54735 0.691911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20118213D-06. Quartic linear search produced a step of 0.67173. Iteration 1 RMS(Cart)= 0.00158606 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70844 -0.00004 -0.00201 -0.00060 -0.00260 4.70584 R2 5.00804 -0.00005 0.00244 -0.00012 0.00232 5.01036 R3 7.28113 -0.00002 0.00449 0.00027 0.00476 7.28589 R4 4.77221 -0.00006 -0.00021 -0.00064 -0.00085 4.77137 R5 3.86896 -0.00003 -0.00006 -0.00013 -0.00020 3.86876 R6 7.55660 -0.00007 -0.00460 -0.00187 -0.00647 7.55013 R7 4.63988 0.00007 -0.00209 0.00101 -0.00107 4.63881 R8 5.21871 -0.00002 -0.00557 -0.00002 -0.00559 5.21312 R9 4.70644 0.00003 0.00181 -0.00076 0.00105 4.70749 R10 4.71512 -0.00002 -0.00151 -0.00029 -0.00180 4.71332 R11 4.83541 0.00007 -0.00034 0.00152 0.00117 4.83658 R12 4.79680 0.00001 0.00073 0.00003 0.00076 4.79756 R13 4.71834 -0.00011 -0.00158 -0.00176 -0.00333 4.71501 R14 4.65503 -0.00001 0.00036 0.00034 0.00071 4.65574 R15 4.68289 -0.00001 -0.00041 -0.00024 -0.00065 4.68224 R16 4.85268 -0.00005 0.00028 -0.00092 -0.00064 4.85205 R17 4.76918 -0.00001 -0.00039 0.00022 -0.00017 4.76900 R18 4.83890 -0.00004 0.00075 -0.00080 -0.00005 4.83885 R19 4.92453 -0.00002 -0.00042 -0.00020 -0.00063 4.92391 R20 4.58542 -0.00007 -0.00050 -0.00069 -0.00119 4.58423 R21 4.63110 -0.00001 0.00054 -0.00002 0.00053 4.63163 R22 4.70889 0.00000 -0.00081 0.00008 -0.00073 4.70816 R23 4.70025 -0.00001 0.00266 -0.00021 0.00245 4.70270 R24 4.76661 0.00000 -0.00171 0.00028 -0.00143 4.76517 R25 4.87973 -0.00004 0.00005 -0.00003 0.00002 4.87975 R26 2.57225 0.00022 0.00011 0.00016 0.00027 2.57252 R27 2.57285 0.00027 0.00002 0.00020 0.00023 2.57308 R28 2.65242 -0.00008 -0.00006 -0.00006 -0.00012 2.65230 R29 2.05198 -0.00005 -0.00003 -0.00004 -0.00007 2.05191 R30 2.65271 -0.00010 0.00000 -0.00009 -0.00009 2.65261 R31 2.05156 -0.00005 -0.00003 -0.00004 -0.00007 2.05149 R32 2.66061 0.00005 0.00004 0.00001 0.00005 2.66066 R33 2.05119 -0.00002 -0.00001 -0.00001 -0.00002 2.05117 R34 2.66047 0.00007 0.00000 0.00004 0.00004 2.66051 R35 2.05119 -0.00002 -0.00001 -0.00001 -0.00002 2.05117 R36 2.05329 -0.00005 -0.00003 -0.00004 -0.00007 2.05322 A1 1.38484 0.00000 -0.00038 -0.00005 -0.00043 1.38441 A2 2.69683 -0.00002 -0.00109 0.00009 -0.00100 2.69583 A3 1.03353 0.00000 -0.00035 -0.00003 -0.00038 1.03315 A4 2.32822 0.00000 0.00145 -0.00056 0.00089 2.32911 A5 2.15977 0.00001 0.00167 -0.00034 0.00133 2.16110 A6 2.54873 0.00002 0.00036 0.00000 0.00036 2.54909 A7 1.36378 0.00000 0.00071 0.00015 0.00085 1.36463 A8 1.01506 -0.00002 0.00060 -0.00004 0.00056 1.01562 A9 1.77004 -0.00001 0.00003 -0.00001 0.00002 1.77006 A10 1.62561 0.00001 0.00109 0.00023 0.00131 1.62692 A11 1.45317 -0.00001 0.00095 -0.00015 0.00080 1.45397 A12 1.07863 0.00000 0.00043 0.00014 0.00057 1.07921 A13 1.69995 -0.00001 0.00004 -0.00004 0.00001 1.69996 A14 2.25118 -0.00001 -0.00118 -0.00026 -0.00143 2.24974 A15 2.01974 0.00001 0.00067 -0.00018 0.00049 2.02023 A16 1.74012 0.00000 0.00024 0.00000 0.00023 1.74035 A17 1.07957 -0.00002 0.00005 -0.00019 -0.00014 1.07942 A18 1.43907 -0.00001 -0.00099 0.00008 -0.00091 1.43816 A19 2.64056 0.00002 0.00045 0.00008 0.00053 2.64109 A20 1.95592 0.00002 0.00015 0.00013 0.00028 1.95620 A21 2.05194 0.00000 -0.00024 -0.00024 -0.00048 2.05147 A22 1.68913 0.00001 -0.00052 0.00018 -0.00034 1.68880 A23 1.97484 -0.00001 -0.00014 -0.00010 -0.00023 1.97460 A24 2.10458 -0.00002 0.00031 -0.00031 0.00001 2.10459 A25 2.20577 0.00001 0.00097 0.00022 0.00118 2.20695 A26 1.74209 -0.00001 -0.00080 -0.00015 -0.00095 1.74114 A27 1.46059 0.00000 0.00058 -0.00004 0.00053 1.46112 A28 1.10483 -0.00001 -0.00008 -0.00003 -0.00011 1.10472 A29 2.72013 0.00000 0.00101 -0.00013 0.00088 2.72101 A30 2.06236 0.00000 -0.00030 -0.00020 -0.00050 2.06186 A31 2.05101 0.00001 0.00056 0.00006 0.00063 2.05164 A32 1.70937 0.00000 0.00068 -0.00011 0.00056 1.70994 A33 2.03432 0.00002 0.00093 0.00011 0.00104 2.03536 A34 1.75936 0.00000 -0.00029 -0.00003 -0.00032 1.75904 A35 1.68277 -0.00002 -0.00097 -0.00017 -0.00114 1.68162 A36 1.71610 0.00000 0.00023 0.00004 0.00026 1.71637 A37 1.07972 -0.00002 -0.00030 -0.00011 -0.00041 1.07932 A38 1.43479 -0.00001 -0.00066 0.00001 -0.00066 1.43414 A39 2.09550 0.00002 -0.00073 0.00025 -0.00048 2.09503 A40 2.48553 0.00001 -0.00046 0.00025 -0.00021 2.48532 A41 2.03094 -0.00001 -0.00124 -0.00025 -0.00149 2.02945 A42 2.02162 0.00000 -0.00063 -0.00002 -0.00066 2.02096 A43 1.70979 -0.00001 -0.00056 -0.00008 -0.00063 1.70916 A44 2.02661 0.00000 0.00004 0.00001 0.00005 2.02666 A45 2.54978 0.00001 -0.00070 0.00005 -0.00065 2.54913 A46 2.01178 0.00003 0.00004 0.00030 0.00034 2.01213 A47 2.03510 0.00003 0.00103 0.00019 0.00122 2.03632 A48 1.69334 0.00000 0.00099 -0.00028 0.00071 1.69405 A49 2.10379 0.00003 -0.00048 0.00003 -0.00044 2.10334 A50 2.10586 0.00000 0.00046 0.00003 0.00049 2.10635 A51 2.07348 -0.00004 0.00002 -0.00007 -0.00005 2.07343 A52 2.13405 -0.00003 -0.00005 -0.00001 -0.00005 2.13400 A53 2.03076 -0.00004 -0.00009 -0.00014 -0.00022 2.03054 A54 2.11837 0.00007 0.00013 0.00014 0.00027 2.11864 A55 2.13350 -0.00003 -0.00002 -0.00001 -0.00003 2.13347 A56 2.03107 -0.00004 -0.00002 -0.00016 -0.00018 2.03089 A57 2.11862 0.00007 0.00004 0.00017 0.00021 2.11883 A58 2.07504 0.00005 0.00004 0.00006 0.00010 2.07514 A59 2.09069 -0.00003 0.00000 -0.00004 -0.00003 2.09066 A60 2.11745 -0.00002 -0.00004 -0.00002 -0.00006 2.11739 A61 2.07535 0.00004 0.00002 0.00006 0.00008 2.07543 A62 2.09054 -0.00003 -0.00002 -0.00003 -0.00005 2.09050 A63 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A64 2.07494 0.00000 -0.00001 -0.00004 -0.00004 2.07489 A65 2.10417 0.00000 -0.00002 0.00003 0.00001 2.10418 A66 2.10407 0.00000 0.00003 0.00001 0.00003 2.10411 D1 -0.89409 -0.00001 -0.00026 -0.00010 -0.00035 -0.89444 D2 0.34896 -0.00003 -0.00024 -0.00039 -0.00063 0.34833 D3 2.65259 0.00001 -0.00190 0.00141 -0.00048 2.65210 D4 -2.38755 0.00000 -0.00188 0.00112 -0.00076 -2.38831 D5 0.30121 0.00001 -0.00173 -0.00011 -0.00185 0.29937 D6 -0.98649 0.00000 -0.00143 -0.00002 -0.00145 -0.98794 D7 -2.14106 -0.00001 -0.00226 0.00003 -0.00224 -2.14330 D8 2.85442 -0.00002 -0.00196 0.00011 -0.00184 2.85258 D9 -0.65726 0.00001 0.00052 0.00017 0.00069 -0.65656 D10 0.39054 0.00001 0.00044 0.00028 0.00072 0.39126 D11 2.27898 -0.00001 0.00061 -0.00047 0.00013 2.27912 D12 -2.95641 -0.00001 0.00052 -0.00037 0.00016 -2.95625 D13 1.42891 0.00000 -0.00053 0.00015 -0.00037 1.42854 D14 0.10229 0.00002 0.00124 0.00047 0.00171 0.10400 D15 -2.70462 0.00001 0.00171 -0.00091 0.00080 -2.70382 D16 2.25194 0.00003 0.00347 -0.00059 0.00289 2.25483 D17 -1.14098 -0.00004 0.00068 -0.00162 -0.00093 -1.14192 D18 2.01216 -0.00003 0.00034 -0.00167 -0.00133 2.01084 D19 -2.91847 0.00001 -0.00058 -0.00019 -0.00077 -2.91924 D20 0.23468 0.00001 -0.00093 -0.00024 -0.00117 0.23351 D21 2.48512 0.00000 -0.00078 0.00012 -0.00066 2.48446 D22 -0.64492 0.00000 -0.00112 0.00007 -0.00106 -0.64598 D23 1.65054 -0.00001 -0.00263 0.00079 -0.00184 1.64870 D24 -1.47950 -0.00001 -0.00298 0.00075 -0.00224 -1.48174 D25 -0.51590 -0.00002 -0.00114 -0.00019 -0.00133 -0.51724 D26 0.48648 -0.00003 -0.00083 -0.00033 -0.00116 0.48531 D27 0.23444 0.00002 0.00076 0.00021 0.00098 0.23541 D28 -0.98698 0.00001 0.00080 0.00018 0.00099 -0.98600 D29 0.00715 0.00001 0.00044 0.00004 0.00048 0.00762 D30 -1.02206 0.00000 0.00076 -0.00003 0.00073 -1.02134 D31 1.52979 0.00001 0.00005 -0.00004 0.00001 1.52980 D32 0.28420 0.00000 -0.00147 0.00009 -0.00137 0.28283 D33 -0.80511 -0.00002 -0.00031 -0.00040 -0.00071 -0.80582 D34 0.20428 -0.00001 -0.00064 -0.00034 -0.00098 0.20330 D35 0.26695 -0.00001 -0.00064 -0.00006 -0.00070 0.26625 D36 1.27633 0.00000 -0.00097 0.00000 -0.00096 1.27537 D37 1.77210 0.00002 0.00129 0.00038 0.00168 1.77378 D38 0.60445 0.00002 0.00063 0.00028 0.00091 0.60537 D39 1.12724 0.00001 0.00015 0.00034 0.00048 1.12773 D40 -0.04041 0.00001 -0.00051 0.00023 -0.00028 -0.04069 D41 -2.03109 0.00000 0.00096 -0.00009 0.00087 -2.03022 D42 0.08787 0.00002 0.00034 0.00035 0.00070 0.08856 D43 -1.29902 0.00000 0.00042 0.00013 0.00055 -1.29846 D44 0.81994 0.00003 -0.00020 0.00058 0.00038 0.82032 D45 -0.25515 0.00000 0.00053 -0.00002 0.00051 -0.25464 D46 -1.45790 0.00000 -0.00019 0.00014 -0.00004 -1.45795 D47 0.63839 -0.00001 0.00127 -0.00036 0.00091 0.63931 D48 -0.56436 -0.00001 0.00056 -0.00020 0.00036 -0.56400 D49 0.56265 0.00001 -0.00007 0.00019 0.00013 0.56278 D50 -0.62329 -0.00002 0.00004 -0.00029 -0.00025 -0.62353 D51 -0.26390 0.00001 0.00064 0.00012 0.00077 -0.26313 D52 -1.44984 -0.00001 0.00076 -0.00036 0.00040 -1.44944 D53 -1.16049 -0.00003 0.00037 0.00002 0.00040 -1.16009 D54 0.13210 0.00000 -0.00036 0.00003 -0.00032 0.13178 D55 -0.44673 -0.00003 0.00161 -0.00015 0.00146 -0.44528 D56 0.84586 0.00000 0.00088 -0.00014 0.00074 0.84659 D57 1.96707 -0.00001 -0.00173 -0.00024 -0.00196 1.96510 D58 1.25766 0.00000 -0.00105 -0.00005 -0.00110 1.25656 D59 0.73657 0.00000 -0.00051 -0.00001 -0.00052 0.73605 D60 0.02716 0.00001 0.00017 0.00018 0.00035 0.02751 D61 0.25838 0.00000 -0.00059 0.00003 -0.00056 0.25783 D62 1.30566 0.00001 0.00027 0.00010 0.00036 1.30602 D63 -0.86037 0.00000 -0.00100 0.00017 -0.00084 -0.86120 D64 0.18690 0.00001 -0.00015 0.00023 0.00008 0.18699 D65 -1.00084 0.00001 0.00006 0.00026 0.00032 -1.00052 D66 -0.17614 -0.00001 0.00011 -0.00009 0.00002 -0.17612 D67 0.05210 0.00003 0.00001 0.00048 0.00049 0.05259 D68 0.87681 0.00001 0.00006 0.00013 0.00018 0.87699 D69 2.38420 0.00000 0.00133 -0.00017 0.00117 2.38537 D70 0.59716 -0.00001 -0.00014 -0.00016 -0.00030 0.59686 D71 0.59489 0.00001 0.00123 0.00029 0.00151 0.59641 D72 -1.19214 0.00000 -0.00025 0.00030 0.00005 -1.19210 D73 -0.58096 -0.00001 -0.00040 -0.00011 -0.00051 -0.58147 D74 0.65657 -0.00002 0.00041 -0.00029 0.00012 0.65670 D75 -1.45672 -0.00001 -0.00120 0.00004 -0.00117 -1.45789 D76 -0.21919 -0.00001 -0.00039 -0.00015 -0.00053 -0.21972 D77 -0.87828 0.00000 0.00052 -0.00003 0.00049 -0.87780 D78 0.16979 0.00000 -0.00047 0.00004 -0.00044 0.16935 D79 0.21821 0.00001 0.00005 0.00014 0.00019 0.21840 D80 1.26628 0.00001 -0.00094 0.00022 -0.00073 1.26555 D81 1.29267 0.00001 0.00088 -0.00001 0.00087 1.29354 D82 0.20355 0.00001 0.00067 0.00003 0.00070 0.20426 D83 0.21879 0.00001 0.00031 0.00016 0.00048 0.21926 D84 -0.87033 0.00002 0.00011 0.00020 0.00031 -0.87002 D85 -0.60035 -0.00003 0.00038 -0.00051 -0.00013 -0.60048 D86 0.61471 -0.00001 -0.00055 -0.00016 -0.00071 0.61401 D87 -1.43029 -0.00002 0.00083 -0.00046 0.00037 -1.42992 D88 -0.21522 -0.00001 -0.00009 -0.00011 -0.00020 -0.21543 D89 -2.09662 -0.00001 0.00097 -0.00017 0.00080 -2.09582 D90 0.11941 0.00001 -0.00051 0.00011 -0.00040 0.11901 D91 -1.38543 -0.00002 0.00083 -0.00018 0.00065 -1.38478 D92 0.83060 0.00000 -0.00065 0.00010 -0.00055 0.83005 D93 0.43756 -0.00002 0.00059 -0.00060 -0.00002 0.43754 D94 -0.27469 -0.00003 -0.00103 -0.00066 -0.00169 -0.27638 D95 -0.43340 0.00000 0.00204 -0.00013 0.00190 -0.43150 D96 -1.14566 -0.00001 0.00043 -0.00020 0.00023 -1.14542 D97 -3.13010 0.00000 -0.00033 -0.00005 -0.00038 -3.13048 D98 0.01035 0.00000 -0.00036 -0.00005 -0.00041 0.00994 D99 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 D100 3.14060 0.00000 -0.00002 0.00000 -0.00002 3.14058 D101 3.13006 0.00000 0.00032 0.00005 0.00037 3.13043 D102 -0.01110 0.00000 0.00031 0.00005 0.00036 -0.01074 D103 -0.00017 0.00000 -0.00002 0.00000 -0.00002 -0.00019 D104 -3.14133 0.00000 -0.00003 0.00000 -0.00002 -3.14136 D105 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00009 D106 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D107 -3.14048 0.00000 0.00002 0.00001 0.00003 -3.14045 D108 0.00108 0.00000 0.00003 0.00001 0.00004 0.00112 D109 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14127 0.00000 0.00003 0.00000 0.00002 3.14129 D112 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14149 D115 -3.14152 0.00000 -0.00001 -0.00001 -0.00001 -3.14153 D116 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 D117 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00006 D118 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D119 -3.14150 0.00000 0.00001 0.00000 0.00001 -3.14149 D120 0.00022 0.00000 0.00001 0.00001 0.00002 0.00024 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009098 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-1.031896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 08:51:27 2008, MaxMem= 1009254400 cpu: 7.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.674225 -0.216420 -0.065622 2 29 0 -0.879283 0.001209 6.428772 3 29 0 2.289844 0.115894 3.998472 4 29 0 -1.932049 -0.199895 4.220367 5 29 0 0.265444 -1.311694 4.289585 6 29 0 1.470442 -1.300185 2.030255 7 29 0 -0.876914 -0.688012 2.032310 8 29 0 -1.410456 1.687766 2.559884 9 29 0 0.957132 1.096037 2.072726 10 29 0 0.121286 1.238041 4.511829 11 7 0 0.326934 -0.124914 -2.081134 12 6 0 1.365103 -0.115193 -2.961647 13 6 0 -0.944149 -0.059664 -2.564959 14 6 0 1.169894 -0.040093 -4.349510 15 1 0 2.361203 -0.167805 -2.532663 16 6 0 -1.219206 0.017400 -3.939290 17 1 0 -1.741461 -0.069886 -1.828264 18 6 0 -0.144751 0.027443 -4.849002 19 1 0 2.027280 -0.035007 -5.015116 20 1 0 -2.248183 0.067729 -4.281097 21 1 0 -0.327027 0.086445 -5.918492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.681160 0.000000 3 Cu 4.386060 3.995357 0.000000 4 Cu 5.016237 2.454753 4.239498 0.000000 5 Cu 4.509385 2.758665 2.494183 2.463710 0.000000 6 Cu 2.490223 5.153812 2.559410 4.193349 2.560610 7 Cu 2.651367 4.450157 3.813189 2.477733 2.605619 8 Cu 3.855528 4.253811 4.269958 2.567592 3.846721 9 Cu 2.524898 4.852443 2.538759 3.826117 3.345155 10 Cu 4.834693 2.491096 2.495074 2.523648 2.563459 11 N 2.047260 8.595892 6.393169 6.694590 6.480608 12 C 2.979014 9.655609 7.025084 7.903146 7.431098 13 C 2.981676 8.994170 7.319027 6.858298 7.072161 14 C 4.316072 10.971426 8.424216 9.115392 8.778892 15 H 2.989072 9.530825 6.537684 8.002279 7.227984 16 C 4.317992 10.373645 8.679355 8.193617 8.466702 17 H 2.993980 8.302231 7.087792 6.053029 6.557273 18 C 4.859106 11.301699 9.176757 9.246597 9.245286 19 H 5.134312 11.807285 9.018674 10.049757 9.555702 20 H 5.137260 10.797204 9.441784 8.511548 9.037573 21 H 5.945614 12.359902 10.256464 10.269106 10.320399 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425869 0.000000 8 Cu 4.184248 2.491450 0.000000 9 Cu 2.450953 2.558943 2.488562 0.000000 10 Cu 3.797502 3.294556 2.521622 2.582253 0.000000 11 N 4.426329 4.322817 5.276683 4.375205 6.735510 12 C 5.131704 5.504032 6.437522 5.194077 7.696179 13 C 5.337147 4.640498 5.434609 5.143796 7.273247 14 C 6.509958 6.733264 7.575185 6.525425 9.014241 15 H 4.784973 5.620943 6.603226 4.977783 7.524527 16 C 6.678750 6.022855 6.713119 6.484153 8.643396 17 H 5.168958 4.004192 4.738644 4.884619 6.736266 18 C 7.189966 6.957039 7.697420 7.089877 9.442536 19 H 7.179693 7.650292 8.495093 7.256857 9.798783 20 H 7.452015 6.504663 7.079925 7.190448 9.181480 21 H 8.266572 8.007335 8.696028 8.156464 10.503274 11 12 13 14 15 11 N 0.000000 12 C 1.361320 0.000000 13 C 1.361616 2.343734 0.000000 14 C 2.421427 1.403535 2.766620 0.000000 15 H 2.084219 1.085823 3.307279 2.176341 0.000000 16 C 2.421476 2.766228 1.403702 2.424744 3.851263 17 H 2.084522 3.307167 1.085602 3.851436 4.163847 18 C 2.811902 2.421180 2.421461 1.407958 3.418092 19 H 3.392272 2.159084 3.851398 1.085434 2.508328 20 H 3.392371 3.851005 2.159135 3.420461 4.935477 21 H 3.898417 3.412754 3.412971 2.172208 4.330711 16 17 18 19 20 16 C 0.000000 17 H 2.176419 0.000000 18 C 1.407881 3.418159 0.000000 19 H 3.420500 4.935652 2.179270 0.000000 20 H 1.085430 2.508405 2.179119 4.339230 0.000000 21 H 2.172094 4.330708 1.086515 2.524599 2.524332 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3035693 0.0888221 0.0810385 Leave Link 202 at Wed Jul 30 08:51:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.2764973162 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 08:51:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 08:52:06 2008, MaxMem= 1009254400 cpu: 22.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 08:52:21 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 08:52:36 2008, MaxMem= 1009254400 cpu: 5.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223181375 DIIS: error= 9.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223181375 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=9.44D-04 OVMax= 7.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-05 CP: 1.00D+00 E= -2210.08223813468 Delta-E= -0.000006320926 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08223813468 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-01 0.947D+00 Coeff: 0.526D-01 0.947D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=3.67D-04 DE=-6.32D-06 OVMax= 1.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 1.05D+00 E= -2210.08223753222 Delta-E= 0.000000602450 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08223813468 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.716D+00 0.311D+00 Coeff: -0.267D-01 0.716D+00 0.311D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=2.57D-04 DE= 6.02D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.06D+00 3.61D-01 E= -2210.08223837247 Delta-E= -0.000000840249 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08223837247 IErMin= 4 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.373D+00 0.188D+00 0.456D+00 Coeff: -0.172D-01 0.373D+00 0.188D+00 0.456D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.17D-05 DE=-8.40D-07 OVMax= 6.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.07D+00 3.97D-01 7.10D-01 E= -2210.08223839102 Delta-E= -0.000000018543 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08223839102 IErMin= 5 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.787D-01 0.518D-01 0.349D+00 0.525D+00 Coeff: -0.506D-02 0.787D-01 0.518D-01 0.349D+00 0.525D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=1.57D-05 DE=-1.85D-08 OVMax= 4.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 1.00D+00 1.07D+00 4.03D-01 7.45D-01 7.48D-01 E= -2210.08223839544 Delta-E= -0.000000004425 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08223839544 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04-0.233D-01-0.345D-02 0.176D+00 0.403D+00 0.448D+00 Coeff: -0.670D-04-0.233D-01-0.345D-02 0.176D+00 0.403D+00 0.448D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=6.18D-06 DE=-4.42D-09 OVMax= 1.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.07D+00 4.00D-01 7.92D-01 8.02D-01 CP: 6.85D-01 E= -2210.08223839694 Delta-E= -0.000000001497 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08223839694 IErMin= 7 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-03-0.252D-01-0.848D-02 0.802D-01 0.227D+00 0.303D+00 Coeff-Com: 0.424D+00 Coeff: 0.520D-03-0.252D-01-0.848D-02 0.802D-01 0.227D+00 0.303D+00 Coeff: 0.424D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.06D-06 DE=-1.50D-09 OVMax= 7.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.98D-08 CP: 1.00D+00 1.07D+00 4.02D-01 8.11D-01 8.09D-01 CP: 6.59D-01 8.33D-01 E= -2210.08223839709 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08223839709 IErMin= 8 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.129D-01-0.514D-02 0.148D-01 0.652D-01 0.103D+00 Coeff-Com: 0.295D+00 0.539D+00 Coeff: 0.398D-03-0.129D-01-0.514D-02 0.148D-01 0.652D-01 0.103D+00 Coeff: 0.295D+00 0.539D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.26D-06 DE=-1.48D-10 OVMax= 5.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 1.07D+00 4.04D-01 8.13D-01 8.27D-01 CP: 6.62D-01 8.93D-01 7.66D-01 E= -2210.08223839705 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08223839709 IErMin= 9 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.311D-02-0.170D-02-0.716D-02-0.704D-02 0.603D-02 Coeff-Com: 0.959D-01 0.365D+00 0.552D+00 Coeff: 0.161D-03-0.311D-02-0.170D-02-0.716D-02-0.704D-02 0.603D-02 Coeff: 0.959D-01 0.365D+00 0.552D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.33D-07 DE= 4.00D-11 OVMax= 4.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.07D+00 4.04D-01 8.15D-01 8.31D-01 CP: 6.84D-01 9.17D-01 9.01D-01 9.11D-01 E= -2210.08223839705 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08223839709 IErMin=10 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04 0.660D-03-0.906D-04-0.764D-02-0.180D-01-0.173D-01 Coeff-Com: 0.568D-02 0.129D+00 0.370D+00 0.538D+00 Coeff: 0.230D-04 0.660D-03-0.906D-04-0.764D-02-0.180D-01-0.173D-01 Coeff: 0.568D-02 0.129D+00 0.370D+00 0.538D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.90D-07 DE= 1.82D-12 OVMax= 1.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.07D+00 4.04D-01 8.15D-01 8.32D-01 CP: 6.89D-01 9.47D-01 9.29D-01 9.79D-01 7.85D-01 E= -2210.08223839700 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2210.08223839709 IErMin=11 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 5.52D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.119D-02 0.288D-03-0.464D-02-0.130D-01-0.157D-01 Coeff-Com: -0.149D-01 0.250D-01 0.185D+00 0.442D+00 0.395D+00 Coeff: -0.137D-04 0.119D-02 0.288D-03-0.464D-02-0.130D-01-0.157D-01 Coeff: -0.149D-01 0.250D-01 0.185D+00 0.442D+00 0.395D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.24D-09 MaxDP=1.15D-07 DE= 4.27D-11 OVMax= 7.59D-07 SCF Done: E(RB+HF-LYP) = -2210.08223840 A.U. after 11 cycles Convg = 0.7242D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521058377164D+03 PE=-1.266828892578D+04 EE= 5.294871812903D+03 Leave Link 502 at Wed Jul 30 08:59:47 2008, MaxMem= 1009254400 cpu: 1643.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:00:08 2008, MaxMem= 1009254400 cpu: 41.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:00:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:02:55 2008, MaxMem= 1009254400 cpu: 568.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.86075565D-02 1.76732001D-02-3.94046749D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000038707 0.000141458 0.000046391 2 29 0.000083554 -0.000030290 0.000083763 3 29 -0.000023143 0.000138501 0.000111349 4 29 -0.000067804 0.000062148 -0.000133907 5 29 -0.000013201 0.000027711 -0.000041436 6 29 -0.000137486 -0.000102750 0.000062737 7 29 0.000153010 -0.000031835 -0.000060964 8 29 0.000015129 -0.000006939 0.000035106 9 29 -0.000097790 -0.000037901 -0.000047245 10 29 0.000121632 -0.000094567 -0.000069475 11 7 0.000096277 -0.000068746 0.000180890 12 6 0.000130027 0.000028475 -0.000159233 13 6 -0.000239066 -0.000005041 -0.000129924 14 6 -0.000010967 -0.000001859 0.000054910 15 1 -0.000033318 0.000000568 0.000014847 16 6 0.000007900 -0.000006498 0.000088984 17 1 0.000039793 -0.000004332 0.000006953 18 6 0.000011078 0.000000679 -0.000085412 19 1 -0.000005735 -0.000001002 0.000009120 20 1 0.000007907 -0.000004689 0.000005125 21 1 0.000000912 -0.000003091 0.000027420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239066 RMS 0.000078779 Leave Link 716 at Wed Jul 30 09:03:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166512 RMS 0.000023149 Search for a local minimum. Step number 71 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Trust test= 1.43D+00 RLast= 1.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00165 0.00339 0.00570 0.00761 Eigenvalues --- 0.01159 0.01617 0.01809 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02141 0.02177 0.02208 Eigenvalues --- 0.02353 0.02585 0.03083 0.03590 0.03846 Eigenvalues --- 0.04227 0.05211 0.06035 0.06494 0.07143 Eigenvalues --- 0.07709 0.07919 0.07954 0.08549 0.08886 Eigenvalues --- 0.09511 0.09596 0.10013 0.10489 0.11246 Eigenvalues --- 0.11693 0.12130 0.15232 0.16001 0.16004 Eigenvalues --- 0.16017 0.16139 0.17638 0.22021 0.22523 Eigenvalues --- 0.24599 0.33178 0.33628 0.33968 0.33971 Eigenvalues --- 0.36425 0.41032 0.44009 0.45453 0.45962 Eigenvalues --- 0.54701 0.638171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01474193D-06. Quartic linear search produced a step of 0.87566. Iteration 1 RMS(Cart)= 0.00151926 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70584 0.00002 -0.00228 0.00049 -0.00179 4.70405 R2 5.01036 -0.00005 0.00203 -0.00082 0.00122 5.01157 R3 7.28589 -0.00003 0.00417 0.00120 0.00537 7.29126 R4 4.77137 -0.00004 -0.00074 -0.00003 -0.00077 4.77059 R5 3.86876 -0.00002 -0.00017 0.00007 -0.00010 3.86866 R6 7.55013 -0.00004 -0.00566 -0.00211 -0.00778 7.54235 R7 4.63881 0.00008 -0.00094 0.00172 0.00078 4.63959 R8 5.21312 -0.00001 -0.00490 -0.00165 -0.00655 5.20657 R9 4.70749 0.00003 0.00092 -0.00075 0.00017 4.70766 R10 4.71332 0.00001 -0.00157 0.00059 -0.00098 4.71234 R11 4.83658 0.00006 0.00103 0.00006 0.00108 4.83767 R12 4.79756 0.00003 0.00067 0.00107 0.00174 4.79930 R13 4.71501 -0.00007 -0.00292 -0.00121 -0.00413 4.71088 R14 4.65574 -0.00001 0.00062 0.00033 0.00095 4.65669 R15 4.68224 0.00000 -0.00057 -0.00014 -0.00070 4.68153 R16 4.85205 -0.00003 -0.00056 -0.00054 -0.00110 4.85094 R17 4.76900 0.00000 -0.00015 0.00059 0.00044 4.76944 R18 4.83885 -0.00004 -0.00004 -0.00129 -0.00133 4.83752 R19 4.92391 0.00000 -0.00055 0.00115 0.00060 4.92450 R20 4.58423 -0.00005 -0.00105 -0.00054 -0.00159 4.58264 R21 4.63163 0.00000 0.00046 0.00023 0.00069 4.63232 R22 4.70816 0.00001 -0.00064 0.00018 -0.00046 4.70770 R23 4.70270 -0.00002 0.00215 -0.00022 0.00193 4.70463 R24 4.76517 0.00001 -0.00126 -0.00004 -0.00129 4.76388 R25 4.87975 -0.00004 0.00002 -0.00001 0.00001 4.87976 R26 2.57252 0.00012 0.00023 0.00002 0.00026 2.57278 R27 2.57308 0.00017 0.00020 0.00010 0.00030 2.57338 R28 2.65230 -0.00004 -0.00011 0.00000 -0.00011 2.65219 R29 2.05191 -0.00002 -0.00006 0.00000 -0.00006 2.05184 R30 2.65261 -0.00006 -0.00008 -0.00005 -0.00013 2.65248 R31 2.05149 -0.00002 -0.00006 0.00000 -0.00007 2.05142 R32 2.66066 0.00002 0.00004 -0.00001 0.00003 2.66069 R33 2.05117 -0.00001 -0.00002 0.00000 -0.00002 2.05116 R34 2.66051 0.00005 0.00003 0.00003 0.00006 2.66057 R35 2.05117 -0.00001 -0.00002 0.00000 -0.00002 2.05115 R36 2.05322 -0.00003 -0.00006 -0.00001 -0.00007 2.05314 A1 1.38441 0.00000 -0.00038 -0.00033 -0.00071 1.38370 A2 2.69583 -0.00002 -0.00087 0.00008 -0.00079 2.69504 A3 1.03315 0.00000 -0.00033 -0.00004 -0.00037 1.03277 A4 2.32911 0.00000 0.00078 -0.00005 0.00073 2.32984 A5 2.16110 0.00001 0.00117 0.00021 0.00138 2.16248 A6 2.54909 0.00002 0.00032 -0.00004 0.00027 2.54936 A7 1.36463 0.00000 0.00075 0.00037 0.00112 1.36575 A8 1.01562 -0.00001 0.00049 0.00013 0.00062 1.01624 A9 1.77006 -0.00001 0.00002 -0.00030 -0.00029 1.76977 A10 1.62692 0.00001 0.00115 0.00017 0.00132 1.62824 A11 1.45397 -0.00002 0.00070 -0.00009 0.00061 1.45458 A12 1.07921 0.00000 0.00050 -0.00009 0.00042 1.07962 A13 1.69996 -0.00002 0.00000 -0.00034 -0.00034 1.69962 A14 2.24974 -0.00001 -0.00126 -0.00053 -0.00179 2.24795 A15 2.02023 0.00000 0.00043 -0.00043 -0.00001 2.02022 A16 1.74035 0.00001 0.00020 0.00015 0.00035 1.74071 A17 1.07942 -0.00001 -0.00013 -0.00028 -0.00041 1.07901 A18 1.43816 0.00000 -0.00080 -0.00011 -0.00090 1.43726 A19 2.64109 0.00001 0.00046 -0.00006 0.00040 2.64149 A20 1.95620 0.00002 0.00024 0.00028 0.00052 1.95672 A21 2.05147 0.00000 -0.00042 -0.00012 -0.00053 2.05093 A22 1.68880 0.00001 -0.00029 -0.00014 -0.00043 1.68836 A23 1.97460 -0.00001 -0.00021 -0.00029 -0.00049 1.97411 A24 2.10459 -0.00002 0.00001 0.00005 0.00005 2.10465 A25 2.20695 0.00000 0.00103 0.00038 0.00142 2.20837 A26 1.74114 0.00001 -0.00083 0.00040 -0.00043 1.74070 A27 1.46112 0.00000 0.00047 0.00043 0.00089 1.46202 A28 1.10472 -0.00001 -0.00010 -0.00012 -0.00022 1.10450 A29 2.72101 0.00000 0.00077 0.00036 0.00113 2.72214 A30 2.06186 0.00001 -0.00044 -0.00007 -0.00050 2.06135 A31 2.05164 -0.00001 0.00055 -0.00041 0.00014 2.05178 A32 1.70994 -0.00001 0.00049 -0.00023 0.00026 1.71020 A33 2.03536 0.00001 0.00091 0.00003 0.00094 2.03630 A34 1.75904 0.00000 -0.00028 -0.00034 -0.00062 1.75842 A35 1.68162 -0.00001 -0.00100 -0.00031 -0.00131 1.68031 A36 1.71637 -0.00001 0.00023 0.00012 0.00035 1.71671 A37 1.07932 -0.00001 -0.00036 -0.00015 -0.00051 1.07881 A38 1.43414 -0.00001 -0.00058 -0.00005 -0.00062 1.43351 A39 2.09503 0.00002 -0.00042 -0.00013 -0.00055 2.09448 A40 2.48532 0.00001 -0.00019 -0.00009 -0.00028 2.48505 A41 2.02945 0.00000 -0.00131 -0.00029 -0.00159 2.02785 A42 2.02096 0.00000 -0.00057 -0.00010 -0.00067 2.02029 A43 1.70916 -0.00001 -0.00055 -0.00067 -0.00123 1.70793 A44 2.02666 0.00001 0.00004 0.00022 0.00026 2.02692 A45 2.54913 0.00001 -0.00057 0.00013 -0.00044 2.54869 A46 2.01213 0.00002 0.00030 0.00040 0.00070 2.01282 A47 2.03632 0.00002 0.00107 0.00043 0.00150 2.03782 A48 1.69405 -0.00001 0.00062 -0.00020 0.00042 1.69447 A49 2.10334 0.00005 -0.00039 0.00033 -0.00006 2.10329 A50 2.10635 -0.00002 0.00043 -0.00029 0.00014 2.10650 A51 2.07343 -0.00003 -0.00004 -0.00005 -0.00009 2.07335 A52 2.13400 -0.00001 -0.00004 0.00002 -0.00003 2.13398 A53 2.03054 -0.00002 -0.00019 -0.00003 -0.00023 2.03031 A54 2.11864 0.00003 0.00024 0.00001 0.00025 2.11890 A55 2.13347 -0.00001 -0.00003 0.00001 -0.00002 2.13345 A56 2.03089 -0.00003 -0.00016 -0.00007 -0.00023 2.03066 A57 2.11883 0.00004 0.00019 0.00006 0.00024 2.11907 A58 2.07514 0.00003 0.00008 0.00001 0.00010 2.07524 A59 2.09066 -0.00002 -0.00003 -0.00002 -0.00005 2.09061 A60 2.11739 -0.00001 -0.00006 0.00000 -0.00005 2.11734 A61 2.07543 0.00002 0.00007 0.00002 0.00008 2.07551 A62 2.09050 -0.00001 -0.00004 0.00000 -0.00004 2.09046 A63 2.11726 -0.00001 -0.00003 -0.00002 -0.00004 2.11722 A64 2.07489 0.00000 -0.00004 -0.00001 -0.00005 2.07484 A65 2.10418 0.00000 0.00001 0.00002 0.00003 2.10421 A66 2.10411 0.00000 0.00003 -0.00001 0.00002 2.10413 D1 -0.89444 -0.00001 -0.00031 -0.00033 -0.00064 -0.89508 D2 0.34833 -0.00002 -0.00055 0.00021 -0.00034 0.34799 D3 2.65210 0.00001 -0.00042 -0.00013 -0.00055 2.65156 D4 -2.38831 0.00000 -0.00066 0.00041 -0.00025 -2.38856 D5 0.29937 0.00002 -0.00162 -0.00072 -0.00234 0.29703 D6 -0.98794 0.00001 -0.00127 -0.00042 -0.00169 -0.98963 D7 -2.14330 -0.00001 -0.00196 -0.00062 -0.00258 -2.14588 D8 2.85258 -0.00002 -0.00161 -0.00032 -0.00193 2.85065 D9 -0.65656 0.00001 0.00061 -0.00026 0.00035 -0.65621 D10 0.39126 0.00001 0.00063 -0.00009 0.00053 0.39179 D11 2.27912 -0.00001 0.00012 -0.00035 -0.00023 2.27888 D12 -2.95625 -0.00001 0.00014 -0.00019 -0.00005 -2.95630 D13 1.42854 0.00001 -0.00033 0.00022 -0.00011 1.42843 D14 0.10400 0.00001 0.00150 0.00107 0.00257 0.10656 D15 -2.70382 0.00002 0.00070 0.00006 0.00077 -2.70305 D16 2.25483 0.00002 0.00253 0.00092 0.00344 2.25827 D17 -1.14192 -0.00004 -0.00082 -0.00083 -0.00165 -1.14357 D18 2.01084 -0.00003 -0.00116 -0.00067 -0.00183 2.00900 D19 -2.91924 0.00001 -0.00068 -0.00063 -0.00130 -2.92054 D20 0.23351 0.00001 -0.00102 -0.00046 -0.00149 0.23203 D21 2.48446 -0.00001 -0.00058 -0.00054 -0.00113 2.48333 D22 -0.64598 -0.00001 -0.00093 -0.00038 -0.00131 -0.64728 D23 1.64870 -0.00002 -0.00161 -0.00041 -0.00202 1.64667 D24 -1.48174 -0.00001 -0.00196 -0.00025 -0.00220 -1.48394 D25 -0.51724 -0.00001 -0.00117 -0.00031 -0.00148 -0.51872 D26 0.48531 -0.00002 -0.00102 -0.00033 -0.00135 0.48396 D27 0.23541 0.00002 0.00086 0.00001 0.00086 0.23628 D28 -0.98600 0.00001 0.00086 0.00025 0.00112 -0.98487 D29 0.00762 0.00002 0.00042 0.00069 0.00111 0.00873 D30 -1.02134 0.00001 0.00064 0.00037 0.00101 -1.02033 D31 1.52980 0.00000 0.00001 0.00010 0.00011 1.52992 D32 0.28283 0.00000 -0.00120 -0.00012 -0.00132 0.28151 D33 -0.80582 -0.00001 -0.00062 0.00014 -0.00049 -0.80631 D34 0.20330 -0.00001 -0.00086 -0.00016 -0.00102 0.20228 D35 0.26625 -0.00001 -0.00061 0.00018 -0.00043 0.26582 D36 1.27537 0.00000 -0.00084 -0.00012 -0.00096 1.27441 D37 1.77378 0.00002 0.00147 0.00072 0.00218 1.77597 D38 0.60537 0.00002 0.00080 0.00073 0.00153 0.60690 D39 1.12773 0.00001 0.00042 0.00062 0.00104 1.12877 D40 -0.04069 0.00002 -0.00024 0.00063 0.00039 -0.04030 D41 -2.03022 0.00000 0.00076 0.00013 0.00089 -2.02933 D42 0.08856 0.00002 0.00061 0.00041 0.00102 0.08959 D43 -1.29846 0.00000 0.00048 0.00010 0.00058 -1.29788 D44 0.82032 0.00002 0.00033 0.00038 0.00071 0.82103 D45 -0.25464 0.00000 0.00045 -0.00022 0.00022 -0.25441 D46 -1.45795 0.00000 -0.00004 -0.00027 -0.00030 -1.45825 D47 0.63931 -0.00001 0.00080 -0.00050 0.00030 0.63960 D48 -0.56400 -0.00002 0.00031 -0.00054 -0.00023 -0.56423 D49 0.56278 0.00000 0.00011 -0.00046 -0.00035 0.56243 D50 -0.62353 -0.00001 -0.00021 -0.00044 -0.00066 -0.62419 D51 -0.26313 0.00001 0.00067 -0.00010 0.00057 -0.26256 D52 -1.44944 -0.00001 0.00035 -0.00009 0.00026 -1.44918 D53 -1.16009 -0.00003 0.00035 0.00064 0.00099 -1.15910 D54 0.13178 0.00000 -0.00028 0.00040 0.00012 0.13189 D55 -0.44528 -0.00003 0.00127 0.00031 0.00158 -0.44369 D56 0.84659 0.00000 0.00064 0.00006 0.00071 0.84730 D57 1.96510 -0.00001 -0.00172 -0.00033 -0.00205 1.96305 D58 1.25656 0.00000 -0.00096 -0.00013 -0.00109 1.25548 D59 0.73605 0.00001 -0.00045 0.00041 -0.00004 0.73601 D60 0.02751 0.00001 0.00030 0.00062 0.00092 0.02843 D61 0.25783 0.00000 -0.00049 0.00027 -0.00022 0.25761 D62 1.30602 0.00001 0.00032 0.00056 0.00088 1.30690 D63 -0.86120 0.00000 -0.00073 -0.00006 -0.00079 -0.86199 D64 0.18699 0.00001 0.00007 0.00024 0.00031 0.18730 D65 -1.00052 0.00000 0.00028 -0.00080 -0.00052 -1.00104 D66 -0.17612 -0.00002 0.00002 -0.00080 -0.00078 -0.17690 D67 0.05259 0.00002 0.00043 -0.00005 0.00038 0.05297 D68 0.87699 0.00000 0.00016 -0.00004 0.00012 0.87711 D69 2.38537 -0.00001 0.00102 0.00003 0.00105 2.38642 D70 0.59686 -0.00001 -0.00026 -0.00043 -0.00070 0.59616 D71 0.59641 0.00000 0.00132 0.00046 0.00178 0.59819 D72 -1.19210 0.00000 0.00004 0.00000 0.00004 -1.19206 D73 -0.58147 -0.00001 -0.00045 -0.00065 -0.00110 -0.58258 D74 0.65670 -0.00002 0.00011 -0.00095 -0.00085 0.65585 D75 -1.45789 0.00000 -0.00102 -0.00055 -0.00157 -1.45946 D76 -0.21972 -0.00001 -0.00047 -0.00085 -0.00131 -0.22103 D77 -0.87780 0.00000 0.00043 0.00048 0.00091 -0.87689 D78 0.16935 0.00000 -0.00038 0.00019 -0.00019 0.16916 D79 0.21840 0.00001 0.00017 0.00085 0.00102 0.21942 D80 1.26555 0.00002 -0.00064 0.00056 -0.00008 1.26546 D81 1.29354 0.00000 0.00076 0.00029 0.00105 1.29460 D82 0.20426 0.00001 0.00062 0.00025 0.00087 0.20513 D83 0.21926 0.00001 0.00042 0.00087 0.00129 0.22055 D84 -0.87002 0.00002 0.00027 0.00083 0.00110 -0.86892 D85 -0.60048 -0.00002 -0.00011 -0.00068 -0.00079 -0.60128 D86 0.61401 -0.00001 -0.00062 -0.00099 -0.00161 0.61240 D87 -1.42992 -0.00003 0.00033 -0.00050 -0.00017 -1.43009 D88 -0.21543 -0.00001 -0.00018 -0.00081 -0.00098 -0.21641 D89 -2.09582 -0.00001 0.00070 0.00008 0.00078 -2.09504 D90 0.11901 0.00001 -0.00035 0.00043 0.00009 0.11909 D91 -1.38478 -0.00002 0.00057 -0.00022 0.00035 -1.38443 D92 0.83005 0.00001 -0.00048 0.00013 -0.00035 0.82970 D93 0.43754 -0.00001 -0.00001 -0.00082 -0.00084 0.43670 D94 -0.27638 -0.00002 -0.00148 -0.00121 -0.00268 -0.27907 D95 -0.43150 0.00000 0.00167 -0.00002 0.00165 -0.42985 D96 -1.14542 -0.00001 0.00020 -0.00040 -0.00020 -1.14562 D97 -3.13048 0.00000 -0.00033 0.00016 -0.00017 -3.13065 D98 0.00994 0.00000 -0.00036 0.00016 -0.00020 0.00974 D99 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D100 3.14058 0.00000 -0.00002 0.00000 -0.00002 3.14056 D101 3.13043 0.00000 0.00032 -0.00016 0.00017 3.13059 D102 -0.01074 0.00000 0.00031 -0.00015 0.00017 -0.01057 D103 -0.00019 0.00000 -0.00002 0.00000 -0.00001 -0.00021 D104 -3.14136 0.00000 -0.00002 0.00001 -0.00001 -3.14137 D105 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D106 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D107 -3.14045 0.00000 0.00003 0.00000 0.00003 -3.14042 D108 0.00112 0.00000 0.00003 0.00000 0.00004 0.00115 D109 0.00014 0.00000 0.00001 0.00000 0.00001 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14129 0.00000 0.00002 -0.00001 0.00001 3.14130 D112 -0.00047 0.00000 0.00001 -0.00001 0.00000 -0.00047 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D114 3.14149 0.00000 -0.00001 -0.00001 -0.00002 3.14148 D115 -3.14153 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D116 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00010 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D119 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14148 D120 0.00024 0.00000 0.00002 0.00000 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009571 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-8.312216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:03:18 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.672539 -0.215339 -0.065682 2 29 0 -0.874218 -0.002462 6.429058 3 29 0 2.289024 0.114786 3.997974 4 29 0 -1.932233 -0.198376 4.222235 5 29 0 0.264870 -1.312183 4.289380 6 29 0 1.466904 -1.300076 2.029270 7 29 0 -0.878768 -0.684793 2.033417 8 29 0 -1.410876 1.690412 2.563862 9 29 0 0.956432 1.097121 2.072050 10 29 0 0.123292 1.237143 4.512197 11 7 0 0.326266 -0.124484 -2.081346 12 6 0 1.365044 -0.114374 -2.961345 13 6 0 -0.944683 -0.060264 -2.566102 14 6 0 1.170566 -0.039904 -4.349286 15 1 0 2.360801 -0.166139 -2.531546 16 6 0 -1.218832 0.016123 -3.940582 17 1 0 -1.742290 -0.070783 -1.829782 18 6 0 -0.143811 0.026569 -4.849670 19 1 0 2.028345 -0.034485 -5.014369 20 1 0 -2.247612 0.065629 -4.283071 21 1 0 -0.325448 0.085078 -5.919256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.679778 0.000000 3 Cu 4.385808 3.991242 0.000000 4 Cu 5.017107 2.455167 4.238794 0.000000 5 Cu 4.509526 2.755198 2.493663 2.464212 0.000000 6 Cu 2.489276 5.150028 2.559983 4.192490 2.559907 7 Cu 2.652010 4.448287 3.812312 2.477361 2.605935 8 Cu 3.858369 4.253653 4.269488 2.567008 3.847221 9 Cu 2.524490 4.852204 2.539678 3.827008 3.346574 10 Cu 4.834082 2.491185 2.492890 2.523881 2.562958 11 N 2.047208 8.595524 6.392793 6.696373 6.480783 12 C 2.979030 9.654351 7.024128 7.904613 7.430890 13 C 2.981871 8.995622 7.319468 6.861185 7.073044 14 C 4.316025 10.970654 8.423279 9.117206 8.778697 15 H 2.988835 9.528094 6.535955 8.002796 7.227128 16 C 4.318068 10.375382 8.679601 8.196740 8.467470 17 H 2.994051 8.304616 7.088629 6.056341 6.558499 18 C 4.859165 11.302391 9.176452 9.249244 9.245621 19 H 5.134240 11.805843 9.017348 10.051264 9.555213 20 H 5.137372 10.800025 9.442414 8.515244 9.038686 21 H 5.945634 12.360812 10.256111 10.271901 10.320711 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425030 0.000000 8 Cu 4.184546 2.491206 0.000000 9 Cu 2.451319 2.558255 2.489582 0.000000 10 Cu 3.795747 3.292767 2.520938 2.582255 0.000000 11 N 4.424957 4.324041 5.281048 4.374944 6.735728 12 C 5.130546 5.505244 6.441343 5.193241 7.695607 13 C 5.335760 4.642193 5.440473 5.144535 7.275036 14 C 6.508597 6.734579 7.579542 6.524741 9.014073 15 H 4.783923 5.621628 6.605719 4.976061 7.522630 16 C 6.677178 6.024582 6.719221 6.484758 8.645326 17 H 5.167434 4.005868 4.745076 4.885836 6.738824 18 C 7.188478 6.958670 7.702875 7.089910 9.443589 19 H 7.178426 7.651503 8.499006 7.255817 9.798047 20 H 7.450398 6.506526 7.086645 7.191484 9.184245 21 H 8.265002 8.008987 8.701641 8.156496 10.504467 11 12 13 14 15 11 N 0.000000 12 C 1.361455 0.000000 13 C 1.361772 2.343925 0.000000 14 C 2.421476 1.403477 2.766666 0.000000 15 H 2.084166 1.085789 3.307360 2.176412 0.000000 16 C 2.421540 2.766289 1.403634 2.424748 3.851282 17 H 2.084488 3.307244 1.085567 3.851440 4.163763 18 C 2.812011 2.421215 2.421491 1.407974 3.418174 19 H 3.392314 2.158995 3.851437 1.085426 2.508440 20 H 3.392430 3.851058 2.159040 3.420449 4.935487 21 H 3.898487 3.412739 3.412949 2.172208 4.330776 16 17 18 19 20 16 C 0.000000 17 H 2.176475 0.000000 18 C 1.407913 3.418236 0.000000 19 H 3.420488 4.935646 2.179246 0.000000 20 H 1.085421 2.508503 2.179115 4.339197 0.000000 21 H 2.172105 4.330766 1.086476 2.524571 2.524321 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3037235 0.0888061 0.0810411 Leave Link 202 at Wed Jul 30 09:03:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.5045197402 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:03:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26034. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 09:03:59 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:04:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:04:24 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223341015 DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223341015 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=1.08D-03 OVMax= 9.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.92D-05 CP: 1.00D+00 E= -2210.08223931949 Delta-E= -0.000005909339 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08223931949 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-01 0.925D+00 Coeff: 0.753D-01 0.925D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=3.72D-04 DE=-5.91D-06 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.05D+00 E= -2210.08223868984 Delta-E= 0.000000629651 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08223931949 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.710D+00 0.316D+00 Coeff: -0.256D-01 0.710D+00 0.316D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=2.63D-04 DE= 6.30D-07 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.06D+00 3.71D-01 E= -2210.08223958792 Delta-E= -0.000000898086 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08223958792 IErMin= 4 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.358D+00 0.187D+00 0.472D+00 Coeff: -0.169D-01 0.358D+00 0.187D+00 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.22D-05 DE=-8.98D-07 OVMax= 7.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.06D+00 4.09D-01 7.13D-01 E= -2210.08223960827 Delta-E= -0.000000020345 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08223960827 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.771D-01 0.522D-01 0.351D+00 0.524D+00 Coeff: -0.522D-02 0.771D-01 0.522D-01 0.351D+00 0.524D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=1.75D-05 DE=-2.03D-08 OVMax= 5.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.61D-07 CP: 1.00D+00 1.07D+00 4.16D-01 7.51D-01 7.83D-01 E= -2210.08223961305 Delta-E= -0.000000004785 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08223961305 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04-0.271D-01-0.537D-02 0.177D+00 0.411D+00 0.445D+00 Coeff: -0.520D-04-0.271D-01-0.537D-02 0.177D+00 0.411D+00 0.445D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=6.91D-06 DE=-4.78D-09 OVMax= 2.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.07D+00 4.15D-01 8.03D-01 8.50D-01 CP: 6.94D-01 E= -2210.08223961463 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08223961463 IErMin= 7 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.306D-01-0.115D-01 0.790D-01 0.235D+00 0.309D+00 Coeff-Com: 0.419D+00 Coeff: 0.689D-03-0.306D-01-0.115D-01 0.790D-01 0.235D+00 0.309D+00 Coeff: 0.419D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.54D-06 DE=-1.58D-09 OVMax= 9.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.07D+00 4.16D-01 8.27D-01 8.56D-01 CP: 6.83D-01 8.66D-01 E= -2210.08223961485 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08223961485 IErMin= 8 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.151D-01-0.639D-02 0.131D-01 0.634D-01 0.961D-01 Coeff-Com: 0.276D+00 0.572D+00 Coeff: 0.494D-03-0.151D-01-0.639D-02 0.131D-01 0.634D-01 0.961D-01 Coeff: 0.276D+00 0.572D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=1.42D-06 DE=-2.19D-10 OVMax= 8.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.07D+00 4.19D-01 8.31D-01 8.80D-01 CP: 6.84D-01 9.55D-01 7.86D-01 E= -2210.08223961498 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08223961498 IErMin= 9 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.282D-02-0.163D-02-0.865D-02-0.130D-01-0.424D-02 Coeff-Com: 0.621D-01 0.392D+00 0.576D+00 Coeff: 0.177D-03-0.282D-02-0.163D-02-0.865D-02-0.130D-01-0.424D-02 Coeff: 0.621D-01 0.392D+00 0.576D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=6.42D-07 DE=-1.24D-10 OVMax= 5.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.07D+00 4.19D-01 8.33D-01 8.86D-01 CP: 7.12D-01 9.80D-01 9.62D-01 8.97D-01 E= -2210.08223961492 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08223961498 IErMin=10 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04 0.130D-02 0.211D-03-0.821D-02-0.214D-01-0.234D-01 Coeff-Com: -0.145D-01 0.137D+00 0.397D+00 0.532D+00 Coeff: 0.138D-04 0.130D-02 0.211D-03-0.821D-02-0.214D-01-0.234D-01 Coeff: -0.145D-01 0.137D+00 0.397D+00 0.532D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=4.05D-07 DE= 5.09D-11 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.07D+00 4.19D-01 8.34D-01 8.87D-01 CP: 7.15D-01 1.01D+00 9.97D-01 9.61D-01 7.67D-01 E= -2210.08223961492 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08223961498 IErMin=11 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.154D-02 0.482D-03-0.458D-02-0.142D-01-0.182D-01 Coeff-Com: -0.227D-01 0.313D-01 0.208D+00 0.420D+00 0.398D+00 Coeff: -0.203D-04 0.154D-02 0.482D-03-0.458D-02-0.142D-01-0.182D-01 Coeff: -0.227D-01 0.313D-01 0.208D+00 0.420D+00 0.398D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=1.46D-07 DE= 5.46D-12 OVMax= 8.26D-07 SCF Done: E(RB+HF-LYP) = -2210.08223961 A.U. after 11 cycles Convg = 0.8129D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056441364D+03 PE=-1.266874141414D+04 EE= 5.295098213422D+03 Leave Link 502 at Wed Jul 30 09:11:21 2008, MaxMem= 1009254400 cpu: 1613.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26034. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:11:42 2008, MaxMem= 1009254400 cpu: 39.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:11:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:14:25 2008, MaxMem= 1009254400 cpu: 563.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.78954035D-02 1.79923137D-02-3.94120347D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000066037 0.000165344 -0.000006941 2 29 0.000056997 -0.000025709 0.000091722 3 29 0.000068477 0.000108712 0.000058022 4 29 -0.000050981 0.000048989 -0.000090142 5 29 -0.000050525 -0.000007085 -0.000027510 6 29 -0.000066439 -0.000110004 0.000122749 7 29 0.000112515 -0.000045548 -0.000093307 8 29 0.000027139 0.000012499 0.000011709 9 29 -0.000091371 -0.000033318 -0.000026307 10 29 0.000056522 -0.000046016 -0.000041859 11 7 0.000061191 -0.000067557 0.000044111 12 6 -0.000000208 0.000028973 -0.000032469 13 6 -0.000062152 -0.000014040 -0.000039401 14 6 -0.000009638 0.000000467 0.000001868 15 1 -0.000002567 -0.000000709 0.000001434 16 6 -0.000001343 -0.000003167 0.000029864 17 1 0.000006783 -0.000003469 0.000006376 18 6 0.000014659 -0.000001666 -0.000015063 19 1 0.000000191 -0.000000210 0.000001890 20 1 -0.000000173 -0.000003806 -0.000000147 21 1 -0.000003041 -0.000002681 0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165344 RMS 0.000052411 Leave Link 716 at Wed Jul 30 09:14:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066671 RMS 0.000014951 Search for a local minimum. Step number 72 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 Trust test= 1.47D+00 RLast= 1.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00163 0.00321 0.00568 0.00780 Eigenvalues --- 0.01153 0.01312 0.01725 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02141 0.02177 0.02208 Eigenvalues --- 0.02347 0.02600 0.03080 0.03375 0.03730 Eigenvalues --- 0.04310 0.05211 0.06006 0.06438 0.06765 Eigenvalues --- 0.07487 0.07878 0.07936 0.08413 0.08737 Eigenvalues --- 0.09517 0.09584 0.10051 0.10469 0.11090 Eigenvalues --- 0.11564 0.12114 0.15110 0.16001 0.16004 Eigenvalues --- 0.16015 0.16138 0.17699 0.22021 0.22549 Eigenvalues --- 0.24544 0.33178 0.33629 0.33968 0.33976 Eigenvalues --- 0.36432 0.41030 0.43995 0.45461 0.45931 Eigenvalues --- 0.54632 0.644091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.27236545D-07. Quartic linear search produced a step of 0.57282. Iteration 1 RMS(Cart)= 0.00069766 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70405 0.00006 -0.00102 0.00112 0.00010 4.70415 R2 5.01157 -0.00004 0.00070 -0.00154 -0.00085 5.01073 R3 7.29126 -0.00003 0.00307 -0.00148 0.00160 7.29286 R4 4.77059 -0.00002 -0.00044 -0.00030 -0.00074 4.76986 R5 3.86866 -0.00001 -0.00006 0.00006 0.00001 3.86867 R6 7.54235 -0.00001 -0.00445 0.00042 -0.00403 7.53832 R7 4.63959 0.00007 0.00045 0.00171 0.00216 4.64176 R8 5.20657 0.00000 -0.00375 0.00067 -0.00308 5.20349 R9 4.70766 0.00002 0.00010 -0.00066 -0.00056 4.70710 R10 4.71234 0.00003 -0.00056 0.00093 0.00036 4.71271 R11 4.83767 0.00004 0.00062 0.00065 0.00127 4.83894 R12 4.79930 0.00003 0.00099 0.00045 0.00144 4.80074 R13 4.71088 -0.00002 -0.00236 -0.00066 -0.00303 4.70785 R14 4.65669 -0.00001 0.00054 0.00021 0.00075 4.65744 R15 4.68153 0.00001 -0.00040 0.00000 -0.00040 4.68113 R16 4.85094 -0.00001 -0.00063 -0.00073 -0.00137 4.84958 R17 4.76944 0.00000 0.00025 0.00044 0.00070 4.77014 R18 4.83752 -0.00004 -0.00076 -0.00117 -0.00193 4.83559 R19 4.92450 0.00002 0.00034 0.00077 0.00111 4.92561 R20 4.58264 -0.00003 -0.00091 -0.00021 -0.00112 4.58152 R21 4.63232 0.00001 0.00040 0.00007 0.00047 4.63279 R22 4.70770 0.00002 -0.00026 0.00046 0.00020 4.70789 R23 4.70463 -0.00003 0.00110 -0.00102 0.00009 4.70471 R24 4.76388 0.00002 -0.00074 0.00066 -0.00008 4.76380 R25 4.87976 -0.00003 0.00000 -0.00029 -0.00029 4.87947 R26 2.57278 0.00001 0.00015 -0.00003 0.00012 2.57290 R27 2.57338 0.00005 0.00017 0.00006 0.00023 2.57361 R28 2.65219 0.00000 -0.00006 0.00002 -0.00004 2.65214 R29 2.05184 0.00000 -0.00004 0.00001 -0.00003 2.05181 R30 2.65248 -0.00002 -0.00007 -0.00003 -0.00011 2.65238 R31 2.05142 0.00000 -0.00004 0.00001 -0.00003 2.05139 R32 2.66069 0.00000 0.00002 -0.00002 -0.00001 2.66068 R33 2.05116 0.00000 -0.00001 0.00000 -0.00001 2.05115 R34 2.66057 0.00001 0.00003 0.00002 0.00005 2.66062 R35 2.05115 0.00000 -0.00001 0.00000 -0.00001 2.05114 R36 2.05314 0.00000 -0.00004 0.00000 -0.00004 2.05310 A1 1.38370 0.00000 -0.00041 0.00003 -0.00038 1.38332 A2 2.69504 -0.00002 -0.00046 0.00024 -0.00021 2.69482 A3 1.03277 0.00000 -0.00021 0.00023 0.00001 1.03278 A4 2.32984 0.00000 0.00042 -0.00077 -0.00035 2.32950 A5 2.16248 0.00001 0.00079 -0.00050 0.00029 2.16278 A6 2.54936 0.00002 0.00016 0.00005 0.00020 2.54957 A7 1.36575 0.00000 0.00064 0.00000 0.00063 1.36638 A8 1.01624 -0.00001 0.00036 -0.00025 0.00010 1.01634 A9 1.76977 -0.00001 -0.00017 -0.00034 -0.00051 1.76926 A10 1.62824 0.00000 0.00075 -0.00026 0.00049 1.62873 A11 1.45458 -0.00002 0.00035 -0.00046 -0.00011 1.45447 A12 1.07962 -0.00001 0.00024 -0.00028 -0.00004 1.07958 A13 1.69962 -0.00002 -0.00019 -0.00034 -0.00054 1.69908 A14 2.24795 0.00000 -0.00103 0.00008 -0.00095 2.24700 A15 2.02022 0.00000 0.00000 -0.00031 -0.00032 2.01991 A16 1.74071 0.00001 0.00020 -0.00002 0.00019 1.74089 A17 1.07901 0.00000 -0.00023 -0.00033 -0.00056 1.07845 A18 1.43726 0.00000 -0.00052 0.00028 -0.00024 1.43701 A19 2.64149 0.00001 0.00023 0.00002 0.00025 2.64173 A20 1.95672 0.00002 0.00030 0.00018 0.00048 1.95720 A21 2.05093 0.00000 -0.00031 0.00001 -0.00030 2.05064 A22 1.68836 0.00000 -0.00025 0.00022 -0.00003 1.68834 A23 1.97411 0.00000 -0.00028 -0.00014 -0.00042 1.97369 A24 2.10465 -0.00002 0.00003 -0.00025 -0.00022 2.10443 A25 2.20837 0.00000 0.00081 -0.00021 0.00060 2.20897 A26 1.74070 0.00001 -0.00025 0.00054 0.00029 1.74099 A27 1.46202 0.00000 0.00051 0.00001 0.00052 1.46254 A28 1.10450 -0.00001 -0.00012 0.00002 -0.00010 1.10440 A29 2.72214 -0.00001 0.00065 -0.00034 0.00031 2.72245 A30 2.06135 0.00001 -0.00029 0.00006 -0.00023 2.06113 A31 2.05178 -0.00001 0.00008 -0.00042 -0.00034 2.05144 A32 1.71020 -0.00001 0.00015 -0.00044 -0.00029 1.70991 A33 2.03630 0.00000 0.00054 -0.00034 0.00020 2.03651 A34 1.75842 0.00000 -0.00036 -0.00003 -0.00038 1.75804 A35 1.68031 0.00000 -0.00075 0.00010 -0.00065 1.67966 A36 1.71671 -0.00001 0.00020 0.00004 0.00024 1.71695 A37 1.07881 -0.00001 -0.00029 0.00007 -0.00022 1.07859 A38 1.43351 0.00000 -0.00036 0.00015 -0.00021 1.43331 A39 2.09448 0.00002 -0.00031 0.00034 0.00003 2.09450 A40 2.48505 0.00001 -0.00016 0.00005 -0.00011 2.48493 A41 2.02785 0.00001 -0.00091 0.00024 -0.00067 2.02718 A42 2.02029 0.00001 -0.00038 0.00008 -0.00030 2.01999 A43 1.70793 -0.00001 -0.00070 -0.00029 -0.00099 1.70694 A44 2.02692 0.00001 0.00015 0.00001 0.00016 2.02708 A45 2.54869 0.00000 -0.00025 0.00034 0.00009 2.54878 A46 2.01282 0.00001 0.00040 0.00046 0.00087 2.01369 A47 2.03782 0.00001 0.00086 0.00005 0.00091 2.03873 A48 1.69447 -0.00001 0.00024 -0.00041 -0.00017 1.69431 A49 2.10329 0.00005 -0.00003 0.00051 0.00047 2.10376 A50 2.10650 -0.00003 0.00008 -0.00047 -0.00039 2.10611 A51 2.07335 -0.00001 -0.00005 -0.00003 -0.00008 2.07327 A52 2.13398 0.00000 -0.00002 0.00002 0.00001 2.13399 A53 2.03031 0.00000 -0.00013 0.00001 -0.00012 2.03019 A54 2.11890 0.00000 0.00015 -0.00003 0.00011 2.11901 A55 2.13345 0.00000 -0.00001 0.00001 0.00000 2.13345 A56 2.03066 -0.00001 -0.00013 -0.00003 -0.00016 2.03050 A57 2.11907 0.00001 0.00014 0.00002 0.00016 2.11924 A58 2.07524 0.00001 0.00006 0.00000 0.00006 2.07530 A59 2.09061 -0.00001 -0.00003 -0.00002 -0.00004 2.09056 A60 2.11734 0.00000 -0.00003 0.00002 -0.00001 2.11733 A61 2.07551 0.00000 0.00005 0.00001 0.00005 2.07557 A62 2.09046 0.00000 -0.00002 0.00000 -0.00002 2.09044 A63 2.11722 0.00000 -0.00002 -0.00001 -0.00003 2.11718 A64 2.07484 0.00000 -0.00003 -0.00001 -0.00004 2.07481 A65 2.10421 0.00000 0.00002 0.00002 0.00003 2.10425 A66 2.10413 0.00000 0.00001 -0.00001 0.00000 2.10413 D1 -0.89508 -0.00001 -0.00036 -0.00011 -0.00048 -0.89555 D2 0.34799 -0.00001 -0.00020 0.00002 -0.00017 0.34782 D3 2.65156 0.00001 -0.00031 0.00116 0.00085 2.65240 D4 -2.38856 0.00001 -0.00015 0.00130 0.00116 -2.38741 D5 0.29703 0.00002 -0.00134 0.00053 -0.00082 0.29621 D6 -0.98963 0.00001 -0.00097 0.00047 -0.00050 -0.99013 D7 -2.14588 -0.00001 -0.00148 0.00044 -0.00104 -2.14692 D8 2.85065 -0.00002 -0.00111 0.00039 -0.00072 2.84993 D9 -0.65621 0.00001 0.00020 -0.00028 -0.00008 -0.65629 D10 0.39179 0.00001 0.00031 -0.00015 0.00016 0.39195 D11 2.27888 -0.00001 -0.00013 -0.00073 -0.00087 2.27802 D12 -2.95630 -0.00001 -0.00003 -0.00060 -0.00063 -2.95693 D13 1.42843 0.00001 -0.00006 0.00024 0.00018 1.42860 D14 0.10656 0.00000 0.00147 0.00011 0.00157 0.10814 D15 -2.70305 0.00002 0.00044 -0.00083 -0.00039 -2.70343 D16 2.25827 0.00000 0.00197 -0.00096 0.00101 2.25928 D17 -1.14357 -0.00004 -0.00095 -0.00153 -0.00247 -1.14604 D18 2.00900 -0.00003 -0.00105 -0.00130 -0.00235 2.00665 D19 -2.92054 0.00001 -0.00075 -0.00016 -0.00091 -2.92145 D20 0.23203 0.00001 -0.00085 0.00007 -0.00079 0.23124 D21 2.48333 -0.00001 -0.00064 -0.00013 -0.00078 2.48255 D22 -0.64728 -0.00001 -0.00075 0.00009 -0.00066 -0.64794 D23 1.64667 -0.00002 -0.00116 0.00056 -0.00060 1.64608 D24 -1.48394 -0.00001 -0.00126 0.00078 -0.00048 -1.48442 D25 -0.51872 -0.00001 -0.00085 0.00001 -0.00084 -0.51956 D26 0.48396 -0.00002 -0.00077 -0.00014 -0.00091 0.48305 D27 0.23628 0.00001 0.00049 0.00009 0.00058 0.23686 D28 -0.98487 0.00000 0.00064 0.00002 0.00066 -0.98421 D29 0.00873 0.00002 0.00063 0.00005 0.00068 0.00941 D30 -1.02033 0.00001 0.00058 -0.00025 0.00033 -1.02000 D31 1.52992 0.00000 0.00007 0.00012 0.00018 1.53010 D32 0.28151 0.00000 -0.00076 0.00060 -0.00015 0.28135 D33 -0.80631 0.00000 -0.00028 0.00012 -0.00016 -0.80647 D34 0.20228 0.00000 -0.00058 0.00011 -0.00048 0.20180 D35 0.26582 0.00000 -0.00025 0.00028 0.00003 0.26585 D36 1.27441 0.00000 -0.00055 0.00026 -0.00029 1.27412 D37 1.77597 0.00001 0.00125 0.00000 0.00125 1.77722 D38 0.60690 0.00002 0.00088 0.00029 0.00117 0.60806 D39 1.12877 0.00001 0.00060 0.00030 0.00090 1.12967 D40 -0.04030 0.00002 0.00022 0.00060 0.00082 -0.03948 D41 -2.02933 -0.00001 0.00051 -0.00007 0.00045 -2.02888 D42 0.08959 0.00002 0.00059 0.00025 0.00084 0.09043 D43 -1.29788 -0.00001 0.00033 0.00000 0.00034 -1.29755 D44 0.82103 0.00002 0.00041 0.00033 0.00073 0.82176 D45 -0.25441 0.00000 0.00013 -0.00031 -0.00018 -0.25459 D46 -1.45825 0.00000 -0.00017 -0.00012 -0.00030 -1.45855 D47 0.63960 -0.00001 0.00017 -0.00081 -0.00064 0.63896 D48 -0.56423 -0.00002 -0.00013 -0.00063 -0.00076 -0.56499 D49 0.56243 0.00000 -0.00020 -0.00018 -0.00038 0.56205 D50 -0.62419 -0.00001 -0.00038 -0.00035 -0.00073 -0.62492 D51 -0.26256 0.00001 0.00033 -0.00022 0.00011 -0.26245 D52 -1.44918 -0.00001 0.00015 -0.00039 -0.00024 -1.44942 D53 -1.15910 -0.00003 0.00057 -0.00036 0.00021 -1.15890 D54 0.13189 0.00000 0.00007 -0.00001 0.00005 0.13195 D55 -0.44369 -0.00003 0.00091 -0.00078 0.00012 -0.44357 D56 0.84730 0.00000 0.00041 -0.00044 -0.00003 0.84727 D57 1.96305 0.00000 -0.00118 0.00032 -0.00086 1.96219 D58 1.25548 0.00000 -0.00062 0.00017 -0.00045 1.25502 D59 0.73601 0.00000 -0.00002 0.00044 0.00042 0.73642 D60 0.02843 0.00001 0.00053 0.00029 0.00082 0.02926 D61 0.25761 0.00000 -0.00013 0.00036 0.00023 0.25784 D62 1.30690 0.00001 0.00050 0.00035 0.00085 1.30775 D63 -0.86199 0.00000 -0.00045 0.00035 -0.00010 -0.86210 D64 0.18730 0.00001 0.00018 0.00034 0.00052 0.18782 D65 -1.00104 -0.00001 -0.00030 -0.00016 -0.00046 -1.00150 D66 -0.17690 -0.00003 -0.00045 -0.00031 -0.00076 -0.17766 D67 0.05297 0.00001 0.00022 0.00020 0.00041 0.05338 D68 0.87711 0.00000 0.00007 0.00005 0.00011 0.87722 D69 2.38642 -0.00001 0.00060 -0.00045 0.00015 2.38657 D70 0.59616 -0.00001 -0.00040 0.00002 -0.00038 0.59578 D71 0.59819 -0.00001 0.00102 -0.00031 0.00071 0.59890 D72 -1.19206 0.00000 0.00002 0.00015 0.00017 -1.19189 D73 -0.58258 -0.00001 -0.00063 -0.00019 -0.00082 -0.58340 D74 0.65585 -0.00003 -0.00048 -0.00075 -0.00123 0.65462 D75 -1.45946 0.00000 -0.00090 0.00021 -0.00069 -1.46015 D76 -0.22103 -0.00001 -0.00075 -0.00035 -0.00111 -0.22214 D77 -0.87689 0.00000 0.00052 0.00004 0.00056 -0.87633 D78 0.16916 0.00001 -0.00011 0.00024 0.00013 0.16929 D79 0.21942 0.00001 0.00058 0.00047 0.00105 0.22046 D80 1.26546 0.00002 -0.00005 0.00066 0.00062 1.26608 D81 1.29460 0.00000 0.00060 -0.00020 0.00041 1.29500 D82 0.20513 0.00001 0.00050 -0.00009 0.00040 0.20553 D83 0.22055 0.00001 0.00074 0.00040 0.00114 0.22169 D84 -0.86892 0.00002 0.00063 0.00050 0.00113 -0.86778 D85 -0.60128 -0.00002 -0.00045 -0.00057 -0.00103 -0.60230 D86 0.61240 -0.00001 -0.00092 -0.00036 -0.00128 0.61112 D87 -1.43009 -0.00002 -0.00010 -0.00064 -0.00073 -1.43082 D88 -0.21641 -0.00001 -0.00056 -0.00042 -0.00098 -0.21739 D89 -2.09504 -0.00001 0.00045 -0.00033 0.00011 -2.09493 D90 0.11909 0.00001 0.00005 0.00051 0.00056 0.11965 D91 -1.38443 -0.00001 0.00020 -0.00040 -0.00020 -1.38463 D92 0.82970 0.00001 -0.00020 0.00044 0.00024 0.82995 D93 0.43670 0.00000 -0.00048 -0.00076 -0.00124 0.43546 D94 -0.27907 -0.00001 -0.00154 -0.00040 -0.00194 -0.28100 D95 -0.42985 0.00000 0.00094 -0.00083 0.00011 -0.42974 D96 -1.14562 -0.00001 -0.00011 -0.00047 -0.00059 -1.14621 D97 -3.13065 0.00000 -0.00010 0.00022 0.00012 -3.13053 D98 0.00974 0.00000 -0.00011 0.00023 0.00012 0.00986 D99 0.00017 0.00000 0.00000 -0.00001 0.00000 0.00017 D100 3.14056 0.00000 -0.00001 0.00001 -0.00001 3.14056 D101 3.13059 0.00000 0.00009 -0.00021 -0.00012 3.13048 D102 -0.01057 0.00000 0.00010 -0.00020 -0.00011 -0.01068 D103 -0.00021 0.00000 -0.00001 0.00001 0.00000 -0.00021 D104 -3.14137 0.00000 -0.00001 0.00001 0.00001 -3.14136 D105 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D106 3.14149 0.00000 0.00000 0.00000 0.00001 3.14150 D107 -3.14042 0.00000 0.00002 -0.00001 0.00001 -3.14041 D108 0.00115 0.00000 0.00002 -0.00001 0.00001 0.00116 D109 0.00016 0.00000 0.00001 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14130 0.00000 0.00001 -0.00001 -0.00001 3.14129 D112 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D113 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D114 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14146 D115 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D116 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D117 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D118 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14150 D119 -3.14148 0.00000 0.00001 0.00000 0.00000 -3.14148 D120 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003074 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-6.508840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:14:47 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.672895 -0.214911 -0.065558 2 29 0 -0.873124 -0.003791 6.428467 3 29 0 2.288546 0.114372 3.998884 4 29 0 -1.933059 -0.197228 4.221072 5 29 0 0.263800 -1.312351 4.289025 6 29 0 1.465277 -1.300478 2.029777 7 29 0 -0.879287 -0.683298 2.032566 8 29 0 -1.410262 1.691900 2.564661 9 29 0 0.956573 1.097360 2.071858 10 29 0 0.124184 1.236246 4.512165 11 7 0 0.326893 -0.124479 -2.081290 12 6 0 1.365438 -0.113862 -2.961656 13 6 0 -0.944314 -0.060887 -2.565796 14 6 0 1.170502 -0.039511 -4.349516 15 1 0 2.361287 -0.165126 -2.532054 16 6 0 -1.218808 0.015345 -3.940159 17 1 0 -1.741612 -0.071792 -1.829171 18 6 0 -0.144030 0.026310 -4.849572 19 1 0 2.028099 -0.033684 -5.014823 20 1 0 -2.247695 0.064339 -4.282388 21 1 0 -0.325996 0.084725 -5.919087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.678855 0.000000 3 Cu 4.386165 3.989109 0.000000 4 Cu 5.016624 2.456313 4.238917 0.000000 5 Cu 4.509337 2.753568 2.493856 2.464611 0.000000 6 Cu 2.489328 5.147619 2.560655 4.191375 2.558884 7 Cu 2.651562 4.448113 3.812853 2.477148 2.606523 8 Cu 3.859213 4.253572 4.269282 2.566285 3.847263 9 Cu 2.524099 4.851841 2.540442 3.826886 3.347009 10 Cu 4.833476 2.490888 2.491289 2.524249 2.562153 11 N 2.047211 8.594799 6.393251 6.695704 6.480427 12 C 2.979465 9.653895 7.025194 7.904342 7.431175 13 C 2.981658 8.994726 7.319640 6.859868 7.072077 14 C 4.316327 10.970078 8.424339 9.116576 8.778760 15 H 2.989439 9.527769 6.537321 8.002947 7.227911 16 C 4.317880 10.374404 8.679847 8.195184 8.466426 17 H 2.993436 8.303462 7.088234 6.054572 6.556904 18 C 4.859253 11.301621 9.177165 9.248091 9.245122 19 H 5.134651 11.805374 9.018684 10.050835 9.555591 20 H 5.137070 10.798912 9.442429 8.513299 9.037256 21 H 5.945701 12.359986 10.256844 10.270588 10.320136 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424438 0.000000 8 Cu 4.184394 2.491310 0.000000 9 Cu 2.451567 2.557865 2.489627 0.000000 10 Cu 3.794173 3.292418 2.520896 2.582104 0.000000 11 N 4.424903 4.323305 5.282216 4.374704 6.735453 12 C 5.131514 5.505025 6.442475 5.193313 7.695552 13 C 5.334981 4.640750 5.441596 5.144196 7.274736 14 C 6.509402 6.734023 7.580500 6.524745 9.013975 15 H 4.785620 5.621884 6.606787 4.976254 7.522599 16 C 6.676514 6.023024 6.720132 6.484396 8.644999 17 H 5.165781 4.003818 4.746174 4.885197 6.738302 18 C 7.188580 6.957584 7.703790 7.089758 9.443411 19 H 7.179689 7.651182 8.499915 7.255927 9.798016 20 H 7.449317 6.504625 7.087477 7.191030 9.183863 21 H 8.265100 8.007794 8.702449 8.156324 10.504270 11 12 13 14 15 11 N 0.000000 12 C 1.361519 0.000000 13 C 1.361895 2.344028 0.000000 14 C 2.421517 1.403454 2.766688 0.000000 15 H 2.084130 1.085772 3.307417 2.176446 0.000000 16 C 2.421598 2.766313 1.403578 2.424744 3.851287 17 H 2.084479 3.307273 1.085550 3.851440 4.163717 18 C 2.812097 2.421232 2.421505 1.407971 3.418209 19 H 3.392338 2.158944 3.851456 1.085421 2.508472 20 H 3.392490 3.851080 2.158974 3.420433 4.935488 21 H 3.898553 3.412738 3.412928 2.172209 4.330809 16 17 18 19 20 16 C 0.000000 17 H 2.176508 0.000000 18 C 1.407942 3.418291 0.000000 19 H 3.420484 4.935641 2.179232 0.000000 20 H 1.085417 2.508570 2.179117 4.339180 0.000000 21 H 2.172115 4.330805 1.086456 2.524575 2.524306 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3037537 0.0888136 0.0810526 Leave Link 202 at Wed Jul 30 09:14:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6920848820 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:15:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 09:15:28 2008, MaxMem= 1009254400 cpu: 27.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:15:39 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:15:54 2008, MaxMem= 1009254400 cpu: 14.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223876932 DIIS: error= 5.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223876932 IErMin= 1 ErrMin= 5.23D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 9.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.85D-04 OVMax= 5.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2210.08224047641 Delta-E= -0.000001707090 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224047641 IErMin= 2 ErrMin= 8.54D-06 ErrMax= 8.54D-06 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 9.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-01 0.928D+00 Coeff: 0.723D-01 0.928D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.79D-04 DE=-1.71D-06 OVMax= 1.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 1.03D+00 E= -2210.08224028823 Delta-E= 0.000000188180 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224047641 IErMin= 2 ErrMin= 8.54D-06 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.707D+00 0.317D+00 Coeff: -0.234D-01 0.707D+00 0.317D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.32D-04 DE= 1.88D-07 OVMax= 9.03D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.05D+00 4.30D-01 E= -2210.08224055783 Delta-E= -0.000000269602 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224055783 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.354D+00 0.194D+00 0.468D+00 Coeff: -0.164D-01 0.354D+00 0.194D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.39D-05 DE=-2.70D-07 OVMax= 5.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.05D+00 4.51D-01 6.59D-01 E= -2210.08224056685 Delta-E= -0.000000009024 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224056685 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 8.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.119D+00 0.788D-01 0.344D+00 0.465D+00 Coeff: -0.701D-02 0.119D+00 0.788D-01 0.344D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=1.01D-05 DE=-9.02D-09 OVMax= 2.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.05D+00 4.52D-01 6.86D-01 7.74D-01 E= -2210.08224056853 Delta-E= -0.000000001673 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224056853 IErMin= 6 ErrMin= 7.55D-07 ErrMax= 7.55D-07 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-03-0.105D-01 0.420D-02 0.144D+00 0.365D+00 0.498D+00 Coeff: -0.691D-03-0.105D-01 0.420D-02 0.144D+00 0.365D+00 0.498D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.90D-06 DE=-1.67D-09 OVMax= 1.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.05D+00 4.56D-01 7.25D-01 8.67D-01 CP: 6.92D-01 E= -2210.08224056899 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224056899 IErMin= 7 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-03-0.282D-01-0.977D-02 0.566D-01 0.210D+00 0.368D+00 Coeff-Com: 0.403D+00 Coeff: 0.562D-03-0.282D-01-0.977D-02 0.566D-01 0.210D+00 0.368D+00 Coeff: 0.403D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=1.70D-06 DE=-4.64D-10 OVMax= 5.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.35D-08 CP: 1.00D+00 1.05D+00 4.59D-01 7.46D-01 8.83D-01 CP: 7.16D-01 8.01D-01 E= -2210.08224056908 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224056908 IErMin= 8 ErrMin= 9.34D-08 ErrMax= 9.34D-08 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.171D-01-0.701D-02 0.122D-01 0.718D-01 0.143D+00 Coeff-Com: 0.250D+00 0.547D+00 Coeff: 0.519D-03-0.171D-01-0.701D-02 0.122D-01 0.718D-01 0.143D+00 Coeff: 0.250D+00 0.547D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=8.29D-07 DE=-8.73D-11 OVMax= 4.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.05D+00 4.62D-01 7.50D-01 9.03D-01 CP: 7.33D-01 8.37D-01 8.07D-01 E= -2210.08224056915 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224056915 IErMin= 9 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.468D-02-0.238D-02-0.422D-02-0.288D-02 0.470D-02 Coeff-Com: 0.509D-01 0.359D+00 0.599D+00 Coeff: 0.224D-03-0.468D-02-0.238D-02-0.422D-02-0.288D-02 0.470D-02 Coeff: 0.509D-01 0.359D+00 0.599D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.55D-07 DE=-7.00D-11 OVMax= 3.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.05D+00 4.62D-01 7.53D-01 9.13D-01 CP: 7.50D-01 8.47D-01 9.66D-01 9.89D-01 E= -2210.08224056905 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224056915 IErMin=10 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 9.36D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04 0.269D-03-0.241D-03-0.510D-02-0.170D-01-0.288D-01 Coeff-Com: -0.180D-01 0.142D+00 0.460D+00 0.467D+00 Coeff: 0.540D-04 0.269D-03-0.241D-03-0.510D-02-0.170D-01-0.288D-01 Coeff: -0.180D-01 0.142D+00 0.460D+00 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.73D-07 DE= 9.55D-11 OVMax= 1.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.97D-09 CP: 1.00D+00 1.05D+00 4.62D-01 7.54D-01 9.15D-01 CP: 7.55D-01 8.80D-01 1.02D+00 1.03D+00 7.30D-01 E= -2210.08224056909 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08224056915 IErMin=11 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 9.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.138D-02 0.394D-03-0.302D-02-0.130D-01-0.254D-01 Coeff-Com: -0.266D-01 0.226D-01 0.233D+00 0.361D+00 0.450D+00 Coeff: -0.108D-04 0.138D-02 0.394D-03-0.302D-02-0.130D-01-0.254D-01 Coeff: -0.266D-01 0.226D-01 0.233D+00 0.361D+00 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=9.49D-08 DE=-4.00D-11 OVMax= 6.21D-07 SCF Done: E(RB+HF-LYP) = -2210.08224057 A.U. after 11 cycles Convg = 0.4754D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055429715D+03 PE=-1.266911457673D+04 EE= 5.295284821560D+03 Leave Link 502 at Wed Jul 30 09:22:54 2008, MaxMem= 1009254400 cpu: 1606.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:23:15 2008, MaxMem= 1009254400 cpu: 41.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:23:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:25:59 2008, MaxMem= 1009254400 cpu: 565.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.78383012D-02 1.80775129D-02-3.94117134D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000065523 0.000165646 -0.000035083 2 29 0.000020916 -0.000035898 0.000056882 3 29 0.000108278 0.000071010 0.000006741 4 29 -0.000008732 0.000040158 -0.000018139 5 29 -0.000073994 -0.000023296 -0.000009800 6 29 -0.000012655 -0.000099788 0.000130424 7 29 0.000079372 -0.000043559 -0.000087863 8 29 0.000020739 0.000026942 0.000001802 9 29 -0.000056418 -0.000039680 -0.000013401 10 29 -0.000010047 0.000006437 -0.000029096 11 7 0.000012187 -0.000061522 -0.000043762 12 6 -0.000061820 0.000026592 0.000046204 13 6 0.000054287 -0.000020828 0.000025196 14 6 -0.000004871 0.000001308 -0.000024827 15 1 0.000012852 -0.000000744 -0.000006036 16 6 -0.000005241 -0.000001089 -0.000012647 17 1 -0.000012091 -0.000003027 0.000002909 18 6 0.000008447 -0.000002999 0.000025135 19 1 0.000002539 0.000000253 -0.000002591 20 1 -0.000004242 -0.000003452 -0.000002607 21 1 -0.000003981 -0.000002465 -0.000009441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165646 RMS 0.000045704 Leave Link 716 at Wed Jul 30 09:26:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071378 RMS 0.000012761 Search for a local minimum. Step number 73 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Trust test= 1.47D+00 RLast= 1.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00166 0.00307 0.00564 0.00776 Eigenvalues --- 0.00931 0.01295 0.01751 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02141 0.02177 0.02208 Eigenvalues --- 0.02338 0.02587 0.02981 0.03123 0.03657 Eigenvalues --- 0.04309 0.05192 0.05609 0.06098 0.06609 Eigenvalues --- 0.07409 0.07878 0.07938 0.08312 0.08804 Eigenvalues --- 0.09510 0.09646 0.10266 0.10474 0.11040 Eigenvalues --- 0.11532 0.12127 0.15426 0.16001 0.16006 Eigenvalues --- 0.16014 0.16138 0.17679 0.22021 0.22588 Eigenvalues --- 0.24551 0.33178 0.33629 0.33968 0.33978 Eigenvalues --- 0.36422 0.41030 0.44109 0.45484 0.45933 Eigenvalues --- 0.54654 0.663711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82103779D-07. Quartic linear search produced a step of 0.86571. Iteration 1 RMS(Cart)= 0.00083285 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70415 0.00007 0.00008 0.00142 0.00150 4.70565 R2 5.01073 -0.00003 -0.00073 -0.00109 -0.00183 5.00890 R3 7.29286 -0.00002 0.00138 -0.00121 0.00018 7.29303 R4 4.76986 -0.00001 -0.00064 -0.00009 -0.00073 4.76913 R5 3.86867 0.00000 0.00000 0.00009 0.00009 3.86876 R6 7.53832 0.00001 -0.00349 0.00061 -0.00288 7.53544 R7 4.64176 0.00002 0.00187 0.00045 0.00232 4.64408 R8 5.20349 -0.00001 -0.00267 -0.00059 -0.00325 5.20024 R9 4.70710 0.00002 -0.00049 0.00043 -0.00006 4.70704 R10 4.71271 0.00004 0.00032 0.00089 0.00121 4.71391 R11 4.83894 0.00002 0.00110 -0.00027 0.00083 4.83977 R12 4.80074 0.00003 0.00125 0.00052 0.00177 4.80251 R13 4.70785 0.00001 -0.00262 0.00050 -0.00212 4.70574 R14 4.65744 -0.00001 0.00065 -0.00003 0.00063 4.65807 R15 4.68113 0.00002 -0.00035 0.00029 -0.00005 4.68108 R16 4.84958 0.00000 -0.00118 0.00010 -0.00109 4.84849 R17 4.77014 -0.00001 0.00060 0.00008 0.00069 4.77083 R18 4.83559 -0.00002 -0.00167 -0.00031 -0.00198 4.83361 R19 4.92561 0.00002 0.00096 0.00046 0.00142 4.92704 R20 4.58152 -0.00001 -0.00097 -0.00003 -0.00100 4.58053 R21 4.63279 0.00002 0.00040 0.00021 0.00061 4.63340 R22 4.70789 0.00002 0.00017 0.00032 0.00049 4.70838 R23 4.70471 -0.00002 0.00007 -0.00046 -0.00038 4.70433 R24 4.76380 0.00001 -0.00007 0.00000 -0.00007 4.76374 R25 4.87947 -0.00002 -0.00025 -0.00044 -0.00069 4.87878 R26 2.57290 -0.00004 0.00010 -0.00009 0.00001 2.57291 R27 2.57361 -0.00004 0.00020 -0.00006 0.00014 2.57375 R28 2.65214 0.00002 -0.00004 0.00004 0.00000 2.65215 R29 2.05181 0.00001 -0.00003 0.00002 -0.00001 2.05181 R30 2.65238 0.00001 -0.00009 0.00003 -0.00007 2.65231 R31 2.05139 0.00001 -0.00003 0.00002 -0.00001 2.05139 R32 2.66068 -0.00001 -0.00001 -0.00002 -0.00002 2.66066 R33 2.05115 0.00000 -0.00001 0.00001 0.00000 2.05115 R34 2.66062 -0.00001 0.00005 -0.00001 0.00004 2.66066 R35 2.05114 0.00000 -0.00001 0.00001 0.00000 2.05114 R36 2.05310 0.00001 -0.00003 0.00002 -0.00001 2.05309 A1 1.38332 0.00000 -0.00033 0.00009 -0.00024 1.38307 A2 2.69482 -0.00002 -0.00019 -0.00023 -0.00042 2.69440 A3 1.03278 0.00000 0.00001 0.00012 0.00013 1.03291 A4 2.32950 0.00000 -0.00030 0.00005 -0.00025 2.32924 A5 2.16278 0.00001 0.00026 0.00016 0.00041 2.16319 A6 2.54957 0.00002 0.00018 0.00029 0.00047 2.55004 A7 1.36638 0.00000 0.00055 0.00007 0.00062 1.36700 A8 1.01634 0.00000 0.00009 -0.00003 0.00006 1.01641 A9 1.76926 -0.00001 -0.00044 -0.00030 -0.00074 1.76853 A10 1.62873 -0.00001 0.00042 -0.00021 0.00021 1.62894 A11 1.45447 -0.00001 -0.00009 -0.00023 -0.00032 1.45414 A12 1.07958 0.00000 -0.00003 -0.00024 -0.00028 1.07931 A13 1.69908 -0.00001 -0.00046 -0.00028 -0.00075 1.69834 A14 2.24700 0.00000 -0.00082 -0.00009 -0.00091 2.24609 A15 2.01991 0.00001 -0.00028 0.00005 -0.00023 2.01968 A16 1.74089 0.00001 0.00016 0.00003 0.00019 1.74108 A17 1.07845 0.00000 -0.00048 -0.00007 -0.00056 1.07789 A18 1.43701 0.00000 -0.00021 -0.00003 -0.00024 1.43678 A19 2.64173 0.00001 0.00022 0.00010 0.00032 2.64205 A20 1.95720 0.00001 0.00041 0.00021 0.00063 1.95783 A21 2.05064 0.00000 -0.00026 0.00010 -0.00016 2.05048 A22 1.68834 0.00000 -0.00002 -0.00003 -0.00006 1.68828 A23 1.97369 0.00000 -0.00037 -0.00002 -0.00038 1.97330 A24 2.10443 -0.00001 -0.00019 -0.00009 -0.00028 2.10414 A25 2.20897 -0.00001 0.00052 -0.00032 0.00020 2.20917 A26 1.74099 0.00001 0.00025 0.00037 0.00062 1.74161 A27 1.46254 0.00000 0.00045 0.00005 0.00051 1.46305 A28 1.10440 -0.00001 -0.00009 -0.00006 -0.00015 1.10425 A29 2.72245 -0.00001 0.00027 -0.00010 0.00016 2.72261 A30 2.06113 0.00001 -0.00020 0.00033 0.00013 2.06126 A31 2.05144 -0.00001 -0.00029 -0.00023 -0.00052 2.05092 A32 1.70991 0.00000 -0.00025 -0.00014 -0.00039 1.70951 A33 2.03651 0.00000 0.00017 -0.00011 0.00007 2.03657 A34 1.75804 0.00000 -0.00033 0.00003 -0.00030 1.75773 A35 1.67966 0.00000 -0.00056 0.00011 -0.00046 1.67920 A36 1.71695 -0.00001 0.00021 -0.00001 0.00020 1.71715 A37 1.07859 -0.00001 -0.00019 -0.00001 -0.00020 1.07839 A38 1.43331 0.00000 -0.00018 -0.00002 -0.00019 1.43311 A39 2.09450 0.00001 0.00002 0.00017 0.00019 2.09469 A40 2.48493 0.00001 -0.00010 -0.00008 -0.00018 2.48475 A41 2.02718 0.00001 -0.00058 0.00026 -0.00033 2.02685 A42 2.01999 0.00001 -0.00026 0.00008 -0.00018 2.01981 A43 1.70694 0.00000 -0.00086 -0.00017 -0.00103 1.70591 A44 2.02708 0.00001 0.00014 0.00009 0.00022 2.02730 A45 2.54878 -0.00001 0.00008 0.00000 0.00007 2.54885 A46 2.01369 0.00001 0.00075 0.00019 0.00094 2.01463 A47 2.03873 0.00001 0.00078 0.00011 0.00090 2.03962 A48 1.69431 -0.00001 -0.00014 -0.00001 -0.00015 1.69415 A49 2.10376 0.00002 0.00041 0.00033 0.00074 2.10450 A50 2.10611 -0.00002 -0.00034 -0.00034 -0.00068 2.10542 A51 2.07327 0.00000 -0.00007 0.00001 -0.00006 2.07321 A52 2.13399 0.00001 0.00001 0.00002 0.00002 2.13401 A53 2.03019 0.00001 -0.00011 0.00007 -0.00004 2.03015 A54 2.11901 -0.00001 0.00010 -0.00008 0.00002 2.11903 A55 2.13345 0.00001 0.00000 0.00001 0.00001 2.13346 A56 2.03050 0.00000 -0.00014 0.00006 -0.00009 2.03041 A57 2.11924 -0.00001 0.00014 -0.00007 0.00008 2.11931 A58 2.07530 -0.00001 0.00005 -0.00003 0.00002 2.07532 A59 2.09056 0.00000 -0.00004 0.00001 -0.00003 2.09053 A60 2.11733 0.00000 -0.00001 0.00002 0.00001 2.11733 A61 2.07557 -0.00001 0.00005 -0.00003 0.00002 2.07559 A62 2.09044 0.00001 -0.00002 0.00002 0.00000 2.09044 A63 2.11718 0.00000 -0.00003 0.00001 -0.00002 2.11716 A64 2.07481 0.00000 -0.00003 0.00001 -0.00002 2.07479 A65 2.10425 0.00000 0.00003 0.00000 0.00003 2.10427 A66 2.10413 0.00000 0.00000 -0.00001 -0.00001 2.10413 D1 -0.89555 -0.00001 -0.00041 -0.00002 -0.00043 -0.89598 D2 0.34782 -0.00001 -0.00015 0.00017 0.00002 0.34784 D3 2.65240 0.00000 0.00073 -0.00020 0.00053 2.65293 D4 -2.38741 0.00001 0.00100 -0.00002 0.00098 -2.38643 D5 0.29621 0.00002 -0.00071 0.00077 0.00007 0.29628 D6 -0.99013 0.00001 -0.00043 0.00028 -0.00015 -0.99028 D7 -2.14692 -0.00001 -0.00090 0.00027 -0.00063 -2.14755 D8 2.84993 -0.00002 -0.00062 -0.00023 -0.00085 2.84908 D9 -0.65629 0.00001 -0.00007 -0.00021 -0.00029 -0.65658 D10 0.39195 0.00000 0.00014 -0.00019 -0.00005 0.39190 D11 2.27802 -0.00001 -0.00075 -0.00025 -0.00100 2.27702 D12 -2.95693 -0.00001 -0.00054 -0.00022 -0.00076 -2.95769 D13 1.42860 0.00001 0.00015 -0.00001 0.00014 1.42875 D14 0.10814 -0.00001 0.00136 -0.00038 0.00099 0.10912 D15 -2.70343 0.00002 -0.00033 0.00032 -0.00002 -2.70345 D16 2.25928 0.00000 0.00088 -0.00005 0.00083 2.26011 D17 -1.14604 -0.00003 -0.00214 -0.00032 -0.00246 -1.14850 D18 2.00665 -0.00003 -0.00204 -0.00012 -0.00216 2.00449 D19 -2.92145 0.00001 -0.00079 -0.00008 -0.00086 -2.92231 D20 0.23124 0.00001 -0.00068 0.00012 -0.00056 0.23068 D21 2.48255 -0.00001 -0.00067 -0.00048 -0.00115 2.48140 D22 -0.64794 -0.00001 -0.00057 -0.00029 -0.00086 -0.64880 D23 1.64608 -0.00002 -0.00052 -0.00075 -0.00127 1.64480 D24 -1.48442 -0.00002 -0.00041 -0.00056 -0.00097 -1.48539 D25 -0.51956 -0.00001 -0.00073 -0.00018 -0.00090 -0.52046 D26 0.48305 -0.00001 -0.00079 -0.00018 -0.00097 0.48207 D27 0.23686 0.00001 0.00050 0.00019 0.00070 0.23756 D28 -0.98421 0.00000 0.00057 0.00014 0.00071 -0.98350 D29 0.00941 0.00002 0.00059 0.00033 0.00092 0.01033 D30 -1.02000 0.00001 0.00028 0.00004 0.00033 -1.01967 D31 1.53010 0.00000 0.00016 0.00001 0.00017 1.53027 D32 0.28135 0.00000 -0.00013 -0.00001 -0.00015 0.28121 D33 -0.80647 0.00000 -0.00013 0.00025 0.00011 -0.80635 D34 0.20180 0.00000 -0.00041 0.00023 -0.00018 0.20162 D35 0.26585 0.00000 0.00002 0.00006 0.00009 0.26593 D36 1.27412 0.00000 -0.00025 0.00005 -0.00021 1.27391 D37 1.77722 0.00001 0.00108 -0.00010 0.00098 1.77820 D38 0.60806 0.00002 0.00101 0.00024 0.00125 0.60931 D39 1.12967 0.00001 0.00078 -0.00009 0.00069 1.13037 D40 -0.03948 0.00002 0.00071 0.00025 0.00096 -0.03852 D41 -2.02888 -0.00001 0.00039 0.00014 0.00052 -2.02836 D42 0.09043 0.00002 0.00073 0.00016 0.00088 0.09131 D43 -1.29755 -0.00001 0.00029 -0.00007 0.00022 -1.29732 D44 0.82176 0.00001 0.00064 -0.00005 0.00059 0.82235 D45 -0.25459 0.00000 -0.00015 -0.00007 -0.00022 -0.25481 D46 -1.45855 0.00000 -0.00026 -0.00018 -0.00044 -1.45899 D47 0.63896 -0.00001 -0.00056 -0.00018 -0.00073 0.63823 D48 -0.56499 -0.00001 -0.00066 -0.00029 -0.00095 -0.56595 D49 0.56205 0.00000 -0.00032 -0.00017 -0.00050 0.56155 D50 -0.62492 0.00000 -0.00063 -0.00004 -0.00067 -0.62559 D51 -0.26245 0.00000 0.00009 -0.00006 0.00003 -0.26242 D52 -1.44942 0.00000 -0.00021 0.00007 -0.00014 -1.44956 D53 -1.15890 -0.00003 0.00018 -0.00090 -0.00071 -1.15961 D54 0.13195 0.00000 0.00005 -0.00019 -0.00014 0.13180 D55 -0.44357 -0.00002 0.00011 -0.00076 -0.00065 -0.44422 D56 0.84727 0.00001 -0.00003 -0.00005 -0.00008 0.84719 D57 1.96219 0.00000 -0.00074 0.00004 -0.00070 1.96149 D58 1.25502 0.00000 -0.00039 -0.00013 -0.00052 1.25450 D59 0.73642 0.00000 0.00036 0.00026 0.00062 0.73705 D60 0.02926 0.00000 0.00071 0.00009 0.00081 0.03006 D61 0.25784 0.00000 0.00020 0.00009 0.00030 0.25813 D62 1.30775 0.00000 0.00074 0.00020 0.00094 1.30870 D63 -0.86210 0.00000 -0.00009 0.00000 -0.00009 -0.86219 D64 0.18782 0.00000 0.00045 0.00011 0.00056 0.18837 D65 -1.00150 -0.00001 -0.00040 -0.00039 -0.00079 -1.00229 D66 -0.17766 -0.00002 -0.00066 -0.00041 -0.00107 -0.17873 D67 0.05338 0.00001 0.00036 -0.00009 0.00027 0.05365 D68 0.87722 -0.00001 0.00010 -0.00011 -0.00001 0.87721 D69 2.38657 -0.00001 0.00013 -0.00019 -0.00005 2.38652 D70 0.59578 -0.00001 -0.00033 0.00003 -0.00030 0.59548 D71 0.59890 -0.00001 0.00061 -0.00036 0.00025 0.59915 D72 -1.19189 0.00000 0.00015 -0.00015 0.00000 -1.19189 D73 -0.58340 -0.00001 -0.00071 -0.00017 -0.00087 -0.58427 D74 0.65462 -0.00002 -0.00107 -0.00035 -0.00142 0.65320 D75 -1.46015 0.00000 -0.00060 -0.00001 -0.00061 -1.46076 D76 -0.22214 -0.00001 -0.00096 -0.00020 -0.00116 -0.22330 D77 -0.87633 0.00000 0.00048 0.00011 0.00059 -0.87574 D78 0.16929 0.00001 0.00011 0.00014 0.00025 0.16954 D79 0.22046 0.00001 0.00091 0.00026 0.00116 0.22162 D80 1.26608 0.00002 0.00053 0.00028 0.00082 1.26690 D81 1.29500 0.00000 0.00035 0.00002 0.00037 1.29537 D82 0.20553 0.00001 0.00035 0.00007 0.00042 0.20595 D83 0.22169 0.00001 0.00098 0.00023 0.00121 0.22290 D84 -0.86778 0.00002 0.00098 0.00028 0.00126 -0.86652 D85 -0.60230 -0.00001 -0.00089 -0.00013 -0.00101 -0.60331 D86 0.61112 -0.00001 -0.00110 -0.00020 -0.00130 0.60982 D87 -1.43082 -0.00002 -0.00063 -0.00016 -0.00079 -1.43161 D88 -0.21739 -0.00001 -0.00085 -0.00023 -0.00108 -0.21847 D89 -2.09493 0.00000 0.00010 0.00010 0.00019 -2.09473 D90 0.11965 0.00000 0.00048 0.00022 0.00070 0.12035 D91 -1.38463 0.00000 -0.00017 0.00002 -0.00015 -1.38477 D92 0.82995 0.00000 0.00021 0.00015 0.00036 0.83031 D93 0.43546 0.00001 -0.00107 0.00034 -0.00073 0.43473 D94 -0.28100 0.00001 -0.00168 0.00024 -0.00143 -0.28244 D95 -0.42974 0.00000 0.00009 -0.00010 0.00000 -0.42974 D96 -1.14621 -0.00001 -0.00051 -0.00019 -0.00070 -1.14691 D97 -3.13053 0.00000 0.00010 0.00019 0.00029 -3.13025 D98 0.00986 0.00000 0.00010 0.00019 0.00029 0.01015 D99 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 3.13048 0.00000 -0.00010 -0.00018 -0.00028 3.13020 D102 -0.01068 0.00000 -0.00009 -0.00018 -0.00028 -0.01096 D103 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D104 -3.14136 0.00000 0.00001 0.00000 0.00001 -3.14135 D105 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D106 3.14150 0.00000 0.00001 0.00000 0.00001 3.14150 D107 -3.14041 0.00000 0.00001 -0.00001 0.00000 -3.14041 D108 0.00116 0.00000 0.00001 -0.00001 0.00000 0.00116 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D112 -0.00048 0.00000 -0.00001 0.00000 0.00000 -0.00048 D113 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D114 3.14146 0.00000 -0.00001 0.00000 -0.00001 3.14145 D115 -3.14155 0.00000 -0.00001 0.00000 0.00000 -3.14155 D116 -0.00011 0.00000 -0.00001 0.00001 -0.00001 -0.00012 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D118 -3.14150 0.00000 0.00001 0.00000 0.00001 -3.14150 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 0.00027 0.00000 0.00001 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003176 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-5.567777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:26:21 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.673189 -0.214348 -0.065363 2 29 0 -0.872755 -0.005021 6.427751 3 29 0 2.288464 0.113606 4.000110 4 29 0 -1.934082 -0.195779 4.219424 5 29 0 0.262294 -1.312494 4.288864 6 29 0 1.463939 -1.301153 2.030891 7 29 0 -0.879529 -0.681879 2.031332 8 29 0 -1.409120 1.693580 2.564853 9 29 0 0.957059 1.097421 2.071880 10 29 0 0.125007 1.235389 4.511967 11 7 0 0.327714 -0.124546 -2.081263 12 6 0 1.365871 -0.113213 -2.962086 13 6 0 -0.943786 -0.061721 -2.565308 14 6 0 1.170313 -0.038905 -4.349862 15 1 0 2.361920 -0.163874 -2.532883 16 6 0 -1.218857 0.014418 -3.939525 17 1 0 -1.740731 -0.073174 -1.828314 18 6 0 -0.144446 0.026118 -4.849392 19 1 0 2.027649 -0.032500 -5.015499 20 1 0 -2.247908 0.062784 -4.281349 21 1 0 -0.326897 0.084487 -5.918820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.677896 0.000000 3 Cu 4.386883 3.987583 0.000000 4 Cu 5.015736 2.457542 4.239541 0.000000 5 Cu 4.509329 2.751847 2.494494 2.464943 0.000000 6 Cu 2.490123 5.145141 2.561095 4.190236 2.557835 7 Cu 2.650595 4.448222 3.813799 2.477119 2.607275 8 Cu 3.859306 4.253811 4.269474 2.565710 3.847378 9 Cu 2.523713 4.851516 2.541378 3.826618 3.347447 10 Cu 4.832618 2.490858 2.490169 2.524613 2.561314 11 N 2.047259 8.594111 6.394088 6.694733 6.480279 12 C 2.980107 9.653611 7.026720 7.903834 7.431853 13 C 2.981212 8.993518 7.320033 6.857933 7.070978 14 C 4.316810 10.969605 8.425886 9.115621 8.779187 15 H 2.990487 9.527923 6.539295 8.003143 7.229383 16 C 4.317557 10.373069 8.680377 8.192934 8.465275 17 H 2.992480 8.301846 7.088006 6.052070 6.554990 18 C 4.859350 11.300680 9.178256 9.246375 9.244730 19 H 5.135316 11.805129 9.020564 10.050162 9.556465 20 H 5.136550 10.797244 9.442660 8.510493 9.035544 21 H 5.945791 12.358956 10.257979 10.268670 10.319667 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423911 0.000000 8 Cu 4.184258 2.491569 0.000000 9 Cu 2.451890 2.557461 2.489425 0.000000 10 Cu 3.792430 3.292197 2.520860 2.581738 0.000000 11 N 4.425519 4.322210 5.282857 4.374686 6.735072 12 C 5.133287 5.504492 6.442992 5.193609 7.695449 13 C 5.334639 4.638731 5.442075 5.143961 7.274107 14 C 6.511029 6.733121 7.580784 6.524989 9.013795 15 H 4.788298 5.622044 6.607404 4.976780 7.522740 16 C 6.676375 6.020889 6.720322 6.484173 8.644331 17 H 5.164427 4.001133 4.746716 4.884658 6.737394 18 C 7.189356 6.956003 7.703951 7.089782 9.442986 19 H 7.181842 7.650569 8.500146 7.256295 9.797969 20 H 7.448658 6.502071 7.087563 7.190675 9.183036 21 H 8.265894 8.006101 8.702477 8.156339 10.503814 11 12 13 14 15 11 N 0.000000 12 C 1.361524 0.000000 13 C 1.361969 2.344056 0.000000 14 C 2.421539 1.403456 2.766689 0.000000 15 H 2.084107 1.085769 3.307443 2.176456 0.000000 16 C 2.421638 2.766315 1.403543 2.424739 3.851285 17 H 2.084487 3.307268 1.085547 3.851436 4.163699 18 C 2.812147 2.421238 2.421508 1.407959 3.418213 19 H 3.392343 2.158927 3.851456 1.085420 2.508461 20 H 3.392536 3.851082 2.158943 3.420420 4.935486 21 H 3.898597 3.412745 3.412913 2.172210 4.330819 16 17 18 19 20 16 C 0.000000 17 H 2.176519 0.000000 18 C 1.407962 3.418318 0.000000 19 H 3.420486 4.935634 2.179226 0.000000 20 H 1.085416 2.508604 2.179122 4.339176 0.000000 21 H 2.172122 4.330822 1.086450 2.524592 2.524295 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3037386 0.0888235 0.0810640 Leave Link 202 at Wed Jul 30 09:26:33 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8157889553 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:26:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 09:27:00 2008, MaxMem= 1009254400 cpu: 22.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:27:11 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:27:23 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223885543 DIIS: error= 6.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223885543 IErMin= 1 ErrMin= 6.75D-05 ErrMax= 6.75D-05 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=5.21D-04 OVMax= 7.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -2210.08224127168 Delta-E= -0.000002416256 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224127168 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 5.51D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.988D+00 Coeff: 0.118D-01 0.988D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=1.24D-04 DE=-2.42D-06 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.04D+00 E= -2210.08224111261 Delta-E= 0.000000159073 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224127168 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.733D+00 0.295D+00 Coeff: -0.281D-01 0.733D+00 0.295D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.08D-04 DE= 1.59D-07 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.05D+00 4.82D-01 E= -2210.08224135191 Delta-E= -0.000000239299 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224135191 IErMin= 4 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.328D+00 0.178D+00 0.510D+00 Coeff: -0.164D-01 0.328D+00 0.178D+00 0.510D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.01D-05 DE=-2.39D-07 OVMax= 6.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.36D-07 CP: 1.00D+00 1.06D+00 4.83D-01 6.83D-01 E= -2210.08224136066 Delta-E= -0.000000008755 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224136066 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.960D-01 0.725D-01 0.362D+00 0.476D+00 Coeff: -0.624D-02 0.960D-01 0.725D-01 0.362D+00 0.476D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=9.48D-06 DE=-8.75D-09 OVMax= 2.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.06D+00 4.82D-01 7.33D-01 8.55D-01 E= -2210.08224136218 Delta-E= -0.000000001518 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224136218 IErMin= 6 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03-0.211D-01 0.478D-02 0.148D+00 0.388D+00 0.480D+00 Coeff: -0.109D-03-0.211D-01 0.478D-02 0.148D+00 0.388D+00 0.480D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=5.14D-06 DE=-1.52D-09 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.06D+00 4.98D-01 7.70D-01 9.37D-01 CP: 6.22D-01 E= -2210.08224136289 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224136289 IErMin= 7 ErrMin= 6.39D-07 ErrMax= 6.39D-07 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 6.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.293D-01-0.649D-02 0.631D-01 0.212D+00 0.332D+00 Coeff-Com: 0.427D+00 Coeff: 0.755D-03-0.293D-01-0.649D-02 0.631D-01 0.212D+00 0.332D+00 Coeff: 0.427D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=1.53D-06 DE=-7.08D-10 OVMax= 6.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 1.06D+00 5.01D-01 7.90D-01 9.44D-01 CP: 6.83D-01 8.31D-01 E= -2210.08224136288 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2210.08224136289 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 7.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.131D-01-0.433D-02 0.101D-01 0.465D-01 0.825D-01 Coeff-Com: 0.213D+00 0.665D+00 Coeff: 0.480D-03-0.131D-01-0.433D-02 0.101D-01 0.465D-01 0.825D-01 Coeff: 0.213D+00 0.665D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=8.27D-07 DE= 1.27D-11 OVMax= 6.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.06D+00 5.04D-01 7.96D-01 9.66D-01 CP: 7.04D-01 8.68D-01 1.04D+00 E= -2210.08224136293 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224136293 IErMin= 9 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 5.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.274D-02-0.166D-02-0.699D-02-0.172D-01-0.253D-01 Coeff-Com: 0.433D-01 0.532D+00 0.478D+00 Coeff: 0.188D-03-0.274D-02-0.166D-02-0.699D-02-0.172D-01-0.253D-01 Coeff: 0.433D-01 0.532D+00 0.478D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=3.78D-07 DE=-5.46D-11 OVMax= 3.40D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.06D+00 5.05D-01 8.00D-01 9.74D-01 CP: 7.13D-01 9.14D-01 1.21D+00 7.70D-01 E= -2210.08224136296 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224136296 IErMin=10 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 4.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04 0.937D-03-0.204D-03-0.657D-02-0.235D-01-0.399D-01 Coeff-Com: -0.172D-01 0.254D+00 0.367D+00 0.465D+00 Coeff: 0.325D-04 0.937D-03-0.204D-03-0.657D-02-0.235D-01-0.399D-01 Coeff: -0.172D-01 0.254D+00 0.367D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.91D-07 DE=-2.82D-11 OVMax= 1.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 1.06D+00 5.05D-01 8.01D-01 9.77D-01 CP: 7.20D-01 9.51D-01 1.25D+00 8.22D-01 7.25D-01 E= -2210.08224136298 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08224136298 IErMin=11 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.125D-02 0.204D-03-0.316D-02-0.131D-01-0.239D-01 Coeff-Com: -0.223D-01 0.627D-01 0.170D+00 0.333D+00 0.495D+00 Coeff: -0.148D-04 0.125D-02 0.204D-03-0.316D-02-0.131D-01-0.239D-01 Coeff: -0.223D-01 0.627D-01 0.170D+00 0.333D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=9.35D-08 DE=-2.27D-11 OVMax= 6.13D-07 SCF Done: E(RB+HF-LYP) = -2210.08224136 A.U. after 11 cycles Convg = 0.4584D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055013590D+03 PE=-1.266936137913D+04 EE= 5.295408335217D+03 Leave Link 502 at Wed Jul 30 09:34:18 2008, MaxMem= 1009254400 cpu: 1603.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:34:39 2008, MaxMem= 1009254400 cpu: 39.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:34:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:37:23 2008, MaxMem= 1009254400 cpu: 558.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.79717135D-02 1.81545153D-02-3.94096990D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000041485 0.000153323 -0.000040503 2 29 -0.000009227 -0.000042369 0.000009543 3 29 0.000109037 0.000036324 -0.000041490 4 29 0.000039598 0.000033710 0.000043742 5 29 -0.000082495 -0.000026613 0.000003132 6 29 0.000022835 -0.000073684 0.000109702 7 29 0.000043023 -0.000033945 -0.000065433 8 29 0.000005686 0.000031903 -0.000003853 9 29 -0.000007586 -0.000056305 -0.000007262 10 29 -0.000064965 0.000044559 -0.000006337 11 7 -0.000039474 -0.000054552 -0.000080456 12 6 -0.000069834 0.000023191 0.000080514 13 6 0.000109048 -0.000024745 0.000055283 14 6 0.000000292 0.000001196 -0.000031027 15 1 0.000016620 -0.000000093 -0.000008563 16 6 -0.000005456 -0.000000307 -0.000035194 17 1 -0.000018960 -0.000002854 -0.000000893 18 6 -0.000000615 -0.000003369 0.000039648 19 1 0.000002475 0.000000448 -0.000004413 20 1 -0.000005253 -0.000003426 -0.000002865 21 1 -0.000003264 -0.000002392 -0.000013274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153323 RMS 0.000046298 Leave Link 716 at Wed Jul 30 09:37:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076859 RMS 0.000013071 Search for a local minimum. Step number 74 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 Trust test= 1.43D+00 RLast= 1.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00175 0.00286 0.00539 0.00749 Eigenvalues --- 0.00826 0.01299 0.01869 0.02057 0.02064 Eigenvalues --- 0.02097 0.02115 0.02141 0.02177 0.02208 Eigenvalues --- 0.02284 0.02422 0.02774 0.03109 0.03749 Eigenvalues --- 0.04304 0.04819 0.05293 0.06076 0.06635 Eigenvalues --- 0.07409 0.07875 0.07940 0.08300 0.08817 Eigenvalues --- 0.09511 0.09671 0.10391 0.10558 0.11153 Eigenvalues --- 0.11523 0.12203 0.15886 0.16001 0.16010 Eigenvalues --- 0.16034 0.16142 0.17647 0.22021 0.22564 Eigenvalues --- 0.24601 0.33178 0.33628 0.33968 0.33974 Eigenvalues --- 0.36416 0.41031 0.44129 0.45476 0.45953 Eigenvalues --- 0.54708 0.659171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.64571054D-07. Quartic linear search produced a step of 0.59209. Iteration 1 RMS(Cart)= 0.00069152 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70565 0.00006 0.00089 0.00115 0.00204 4.70769 R2 5.00890 -0.00001 -0.00108 -0.00070 -0.00179 5.00711 R3 7.29303 -0.00001 0.00010 -0.00193 -0.00182 7.29121 R4 4.76913 -0.00001 -0.00043 -0.00029 -0.00073 4.76840 R5 3.86876 0.00000 0.00005 -0.00001 0.00004 3.86880 R6 7.53544 0.00003 -0.00171 0.00126 -0.00045 7.53499 R7 4.64408 -0.00002 0.00138 -0.00018 0.00120 4.64528 R8 5.20024 -0.00001 -0.00193 0.00001 -0.00192 5.19832 R9 4.70704 0.00002 -0.00003 0.00072 0.00069 4.70772 R10 4.71391 0.00004 0.00071 0.00068 0.00139 4.71530 R11 4.83977 0.00000 0.00049 -0.00030 0.00019 4.83996 R12 4.80251 0.00001 0.00105 0.00006 0.00110 4.80361 R13 4.70574 0.00003 -0.00125 0.00085 -0.00040 4.70534 R14 4.65807 -0.00001 0.00037 -0.00021 0.00017 4.65823 R15 4.68108 0.00002 -0.00003 0.00038 0.00035 4.68142 R16 4.84849 0.00001 -0.00064 0.00021 -0.00044 4.84805 R17 4.77083 -0.00002 0.00041 -0.00024 0.00017 4.77099 R18 4.83361 -0.00001 -0.00117 0.00001 -0.00116 4.83245 R19 4.92704 0.00001 0.00084 -0.00003 0.00081 4.92785 R20 4.58053 0.00000 -0.00059 0.00001 -0.00058 4.57995 R21 4.63340 0.00001 0.00036 0.00006 0.00043 4.63383 R22 4.70838 0.00002 0.00029 0.00023 0.00052 4.70891 R23 4.70433 -0.00001 -0.00023 -0.00042 -0.00065 4.70368 R24 4.76374 0.00000 -0.00004 0.00000 -0.00003 4.76370 R25 4.87878 0.00000 -0.00041 -0.00033 -0.00074 4.87804 R26 2.57291 -0.00006 0.00001 -0.00006 -0.00005 2.57286 R27 2.57375 -0.00008 0.00008 -0.00006 0.00002 2.57377 R28 2.65215 0.00002 0.00000 0.00002 0.00003 2.65217 R29 2.05181 0.00001 0.00000 0.00001 0.00001 2.05182 R30 2.65231 0.00003 -0.00004 0.00003 -0.00001 2.65230 R31 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R32 2.66066 -0.00001 -0.00001 -0.00001 -0.00002 2.66064 R33 2.05115 0.00001 0.00000 0.00000 0.00000 2.05115 R34 2.66066 -0.00002 0.00002 -0.00001 0.00001 2.66067 R35 2.05114 0.00001 0.00000 0.00000 0.00000 2.05114 R36 2.05309 0.00001 -0.00001 0.00002 0.00001 2.05310 A1 1.38307 0.00000 -0.00014 0.00019 0.00005 1.38312 A2 2.69440 -0.00002 -0.00025 -0.00032 -0.00057 2.69383 A3 1.03291 0.00000 0.00008 0.00021 0.00029 1.03320 A4 2.32924 0.00000 -0.00015 -0.00004 -0.00019 2.32905 A5 2.16319 0.00001 0.00025 0.00009 0.00033 2.16352 A6 2.55004 0.00002 0.00028 0.00038 0.00066 2.55069 A7 1.36700 0.00000 0.00037 -0.00008 0.00029 1.36729 A8 1.01641 0.00001 0.00004 -0.00007 -0.00003 1.01638 A9 1.76853 -0.00001 -0.00044 -0.00020 -0.00063 1.76789 A10 1.62894 -0.00001 0.00013 -0.00021 -0.00008 1.62886 A11 1.45414 -0.00001 -0.00019 -0.00016 -0.00035 1.45379 A12 1.07931 0.00000 -0.00016 -0.00019 -0.00036 1.07895 A13 1.69834 0.00000 -0.00044 -0.00016 -0.00060 1.69773 A14 2.24609 0.00000 -0.00054 0.00012 -0.00042 2.24567 A15 2.01968 0.00001 -0.00013 0.00027 0.00014 2.01982 A16 1.74108 0.00001 0.00011 -0.00004 0.00008 1.74116 A17 1.07789 0.00001 -0.00033 0.00006 -0.00027 1.07762 A18 1.43678 0.00000 -0.00014 0.00007 -0.00007 1.43671 A19 2.64205 0.00000 0.00019 0.00012 0.00031 2.64236 A20 1.95783 0.00000 0.00037 0.00016 0.00053 1.95836 A21 2.05048 -0.00001 -0.00009 0.00009 0.00000 2.05048 A22 1.68828 -0.00001 -0.00003 0.00005 0.00001 1.68829 A23 1.97330 0.00000 -0.00023 0.00008 -0.00015 1.97316 A24 2.10414 -0.00001 -0.00017 -0.00016 -0.00033 2.10382 A25 2.20917 -0.00001 0.00012 -0.00041 -0.00029 2.20888 A26 1.74161 0.00001 0.00037 0.00028 0.00064 1.74226 A27 1.46305 0.00000 0.00030 -0.00004 0.00026 1.46331 A28 1.10425 -0.00001 -0.00009 0.00009 0.00000 1.10426 A29 2.72261 -0.00001 0.00010 -0.00038 -0.00029 2.72232 A30 2.06126 0.00001 0.00008 0.00031 0.00039 2.06165 A31 2.05092 -0.00001 -0.00031 -0.00012 -0.00043 2.05049 A32 1.70951 0.00000 -0.00023 -0.00008 -0.00031 1.70920 A33 2.03657 0.00000 0.00004 -0.00020 -0.00016 2.03642 A34 1.75773 0.00000 -0.00018 0.00022 0.00004 1.75778 A35 1.67920 0.00000 -0.00027 0.00025 -0.00002 1.67919 A36 1.71715 -0.00001 0.00012 0.00000 0.00011 1.71727 A37 1.07839 -0.00001 -0.00012 0.00012 0.00000 1.07839 A38 1.43311 0.00000 -0.00011 0.00005 -0.00007 1.43305 A39 2.09469 0.00001 0.00011 0.00023 0.00035 2.09504 A40 2.48475 0.00001 -0.00011 -0.00006 -0.00016 2.48459 A41 2.02685 0.00001 -0.00019 0.00032 0.00012 2.02697 A42 2.01981 0.00001 -0.00011 0.00002 -0.00009 2.01972 A43 1.70591 0.00000 -0.00061 0.00003 -0.00058 1.70534 A44 2.02730 0.00000 0.00013 0.00004 0.00017 2.02747 A45 2.54885 -0.00001 0.00004 -0.00005 -0.00001 2.54884 A46 2.01463 0.00000 0.00056 0.00005 0.00060 2.01523 A47 2.03962 0.00000 0.00053 -0.00010 0.00043 2.04005 A48 1.69415 0.00000 -0.00009 0.00008 -0.00001 1.69414 A49 2.10450 -0.00002 0.00044 0.00009 0.00052 2.10502 A50 2.10542 0.00000 -0.00040 -0.00011 -0.00051 2.10491 A51 2.07321 0.00001 -0.00003 0.00002 -0.00001 2.07320 A52 2.13401 0.00001 0.00001 0.00000 0.00002 2.13403 A53 2.03015 0.00001 -0.00002 0.00005 0.00002 2.03017 A54 2.11903 -0.00002 0.00001 -0.00005 -0.00004 2.11899 A55 2.13346 0.00001 0.00001 0.00000 0.00001 2.13347 A56 2.03041 0.00001 -0.00005 0.00005 0.00000 2.03041 A57 2.11931 -0.00002 0.00004 -0.00005 -0.00001 2.11931 A58 2.07532 -0.00001 0.00001 -0.00002 -0.00001 2.07531 A59 2.09053 0.00001 -0.00002 0.00001 -0.00001 2.09053 A60 2.11733 0.00001 0.00000 0.00001 0.00002 2.11735 A61 2.07559 -0.00001 0.00001 -0.00002 -0.00001 2.07558 A62 2.09044 0.00001 0.00000 0.00001 0.00001 2.09045 A63 2.11716 0.00000 -0.00001 0.00001 -0.00001 2.11716 A64 2.07479 0.00000 -0.00001 0.00001 0.00000 2.07479 A65 2.10427 0.00000 0.00002 -0.00001 0.00001 2.10428 A66 2.10413 0.00000 -0.00001 0.00000 -0.00001 2.10412 D1 -0.89598 0.00000 -0.00025 0.00002 -0.00023 -0.89621 D2 0.34784 0.00000 0.00001 0.00003 0.00004 0.34789 D3 2.65293 0.00000 0.00031 0.00008 0.00040 2.65333 D4 -2.38643 0.00001 0.00058 0.00009 0.00067 -2.38575 D5 0.29628 0.00001 0.00004 0.00101 0.00105 0.29733 D6 -0.99028 0.00001 -0.00009 0.00050 0.00041 -0.98986 D7 -2.14755 -0.00002 -0.00037 0.00033 -0.00005 -2.14760 D8 2.84908 -0.00003 -0.00050 -0.00018 -0.00068 2.84839 D9 -0.65658 0.00001 -0.00017 -0.00003 -0.00020 -0.65678 D10 0.39190 0.00000 -0.00003 -0.00007 -0.00010 0.39179 D11 2.27702 -0.00001 -0.00059 -0.00022 -0.00081 2.27621 D12 -2.95769 -0.00001 -0.00045 -0.00026 -0.00071 -2.95840 D13 1.42875 0.00001 0.00008 -0.00015 -0.00007 1.42868 D14 0.10912 -0.00002 0.00058 -0.00080 -0.00022 0.10890 D15 -2.70345 0.00002 -0.00001 0.00017 0.00016 -2.70329 D16 2.26011 -0.00001 0.00049 -0.00048 0.00001 2.26012 D17 -1.14850 -0.00003 -0.00146 -0.00042 -0.00188 -1.15038 D18 2.00449 -0.00002 -0.00128 -0.00029 -0.00157 2.00291 D19 -2.92231 0.00001 -0.00051 0.00019 -0.00032 -2.92263 D20 0.23068 0.00001 -0.00033 0.00032 -0.00002 0.23066 D21 2.48140 -0.00001 -0.00068 -0.00030 -0.00098 2.48042 D22 -0.64880 -0.00001 -0.00051 -0.00017 -0.00068 -0.64947 D23 1.64480 -0.00002 -0.00075 -0.00065 -0.00140 1.64340 D24 -1.48539 -0.00002 -0.00058 -0.00052 -0.00110 -1.48649 D25 -0.52046 -0.00001 -0.00054 -0.00010 -0.00064 -0.52110 D26 0.48207 -0.00001 -0.00057 -0.00009 -0.00066 0.48141 D27 0.23756 0.00001 0.00041 0.00031 0.00072 0.23827 D28 -0.98350 0.00000 0.00042 0.00011 0.00053 -0.98297 D29 0.01033 0.00001 0.00054 0.00012 0.00066 0.01100 D30 -1.01967 0.00000 0.00019 -0.00012 0.00008 -1.01960 D31 1.53027 -0.00001 0.00010 -0.00011 -0.00001 1.53025 D32 0.28121 0.00000 -0.00009 -0.00006 -0.00015 0.28106 D33 -0.80635 0.00000 0.00007 0.00014 0.00021 -0.80614 D34 0.20162 0.00000 -0.00011 0.00028 0.00018 0.20180 D35 0.26593 0.00000 0.00005 -0.00002 0.00003 0.26597 D36 1.27391 0.00000 -0.00012 0.00012 0.00000 1.27390 D37 1.77820 0.00000 0.00058 -0.00026 0.00032 1.77853 D38 0.60931 0.00001 0.00074 -0.00002 0.00072 0.61003 D39 1.13037 0.00000 0.00041 -0.00023 0.00018 1.13055 D40 -0.03852 0.00001 0.00057 0.00000 0.00057 -0.03795 D41 -2.02836 -0.00001 0.00031 0.00011 0.00042 -2.02794 D42 0.09131 0.00001 0.00052 -0.00004 0.00049 0.09180 D43 -1.29732 -0.00001 0.00013 -0.00007 0.00006 -1.29726 D44 0.82235 0.00001 0.00035 -0.00022 0.00013 0.82248 D45 -0.25481 0.00000 -0.00013 0.00002 -0.00011 -0.25492 D46 -1.45899 0.00000 -0.00026 -0.00005 -0.00031 -1.45930 D47 0.63823 -0.00001 -0.00043 -0.00001 -0.00044 0.63779 D48 -0.56595 -0.00001 -0.00056 -0.00009 -0.00065 -0.56660 D49 0.56155 0.00000 -0.00030 0.00008 -0.00022 0.56133 D50 -0.62559 0.00001 -0.00040 0.00020 -0.00020 -0.62578 D51 -0.26242 0.00000 0.00002 -0.00001 0.00001 -0.26241 D52 -1.44956 0.00001 -0.00008 0.00012 0.00004 -1.44953 D53 -1.15961 -0.00002 -0.00042 -0.00120 -0.00162 -1.16123 D54 0.13180 -0.00001 -0.00008 -0.00051 -0.00059 0.13121 D55 -0.44422 -0.00001 -0.00039 -0.00085 -0.00123 -0.44546 D56 0.84719 0.00001 -0.00005 -0.00016 -0.00021 0.84698 D57 1.96149 0.00000 -0.00042 0.00008 -0.00033 1.96115 D58 1.25450 0.00000 -0.00031 -0.00017 -0.00047 1.25403 D59 0.73705 -0.00001 0.00037 0.00003 0.00040 0.73745 D60 0.03006 0.00000 0.00048 -0.00022 0.00026 0.03032 D61 0.25813 0.00000 0.00017 -0.00001 0.00016 0.25830 D62 1.30870 0.00000 0.00056 -0.00002 0.00053 1.30923 D63 -0.86219 0.00000 -0.00005 0.00006 0.00000 -0.86219 D64 0.18837 0.00000 0.00033 0.00004 0.00037 0.18875 D65 -1.00229 0.00000 -0.00047 -0.00008 -0.00054 -1.00283 D66 -0.17873 -0.00002 -0.00063 -0.00012 -0.00076 -0.17949 D67 0.05365 0.00000 0.00016 -0.00004 0.00012 0.05377 D68 0.87721 -0.00001 -0.00001 -0.00009 -0.00010 0.87711 D69 2.38652 -0.00001 -0.00003 -0.00030 -0.00033 2.38619 D70 0.59548 0.00000 -0.00018 0.00023 0.00005 0.59553 D71 0.59915 -0.00001 0.00015 -0.00061 -0.00046 0.59869 D72 -1.19189 -0.00001 0.00000 -0.00008 -0.00008 -1.19197 D73 -0.58427 -0.00001 -0.00052 0.00016 -0.00036 -0.58463 D74 0.65320 -0.00002 -0.00084 0.00001 -0.00083 0.65237 D75 -1.46076 0.00000 -0.00036 0.00026 -0.00010 -1.46086 D76 -0.22330 -0.00001 -0.00068 0.00012 -0.00057 -0.22386 D77 -0.87574 0.00001 0.00035 -0.00008 0.00027 -0.87547 D78 0.16954 0.00001 0.00015 0.00004 0.00019 0.16972 D79 0.22162 0.00001 0.00069 -0.00006 0.00063 0.22225 D80 1.26690 0.00001 0.00048 0.00006 0.00054 1.26744 D81 1.29537 0.00000 0.00022 -0.00011 0.00011 1.29548 D82 0.20595 0.00000 0.00025 -0.00006 0.00019 0.20614 D83 0.22290 0.00001 0.00072 -0.00010 0.00062 0.22352 D84 -0.86652 0.00001 0.00075 -0.00005 0.00070 -0.86583 D85 -0.60331 -0.00001 -0.00060 0.00020 -0.00040 -0.60371 D86 0.60982 0.00000 -0.00077 0.00021 -0.00056 0.60926 D87 -1.43161 -0.00001 -0.00047 0.00007 -0.00040 -1.43201 D88 -0.21847 -0.00001 -0.00064 0.00007 -0.00057 -0.21904 D89 -2.09473 0.00001 0.00012 0.00007 0.00019 -2.09454 D90 0.12035 0.00000 0.00041 0.00002 0.00043 0.12078 D91 -1.38477 0.00001 -0.00009 0.00019 0.00010 -1.38467 D92 0.83031 0.00000 0.00021 0.00013 0.00034 0.83065 D93 0.43473 0.00002 -0.00043 0.00072 0.00029 0.43502 D94 -0.28244 0.00002 -0.00085 0.00070 -0.00015 -0.28259 D95 -0.42974 0.00000 0.00000 0.00003 0.00003 -0.42971 D96 -1.14691 0.00000 -0.00041 0.00000 -0.00041 -1.14732 D97 -3.13025 0.00000 0.00017 0.00012 0.00029 -3.12996 D98 0.01015 0.00000 0.00017 0.00013 0.00031 0.01046 D99 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 3.13020 0.00000 -0.00017 -0.00012 -0.00029 3.12991 D102 -0.01096 0.00000 -0.00016 -0.00013 -0.00029 -0.01125 D103 -0.00020 0.00000 0.00000 0.00000 0.00001 -0.00020 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D106 3.14150 0.00000 0.00000 0.00000 0.00001 3.14151 D107 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D108 0.00116 0.00000 0.00000 -0.00001 -0.00001 0.00115 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D112 -0.00048 0.00000 0.00000 0.00001 0.00000 -0.00048 D113 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D114 3.14145 0.00000 -0.00001 0.00000 0.00000 3.14145 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14149 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002597 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-3.874511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:37:46 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.673343 -0.213668 -0.065174 2 29 0 -0.873290 -0.005714 6.427187 3 29 0 2.288776 0.112661 4.001029 4 29 0 -1.934761 -0.194443 4.218050 5 29 0 0.260952 -1.312572 4.288802 6 29 0 1.463331 -1.301890 2.031912 7 29 0 -0.879452 -0.681218 2.030265 8 29 0 -1.407758 1.694712 2.564257 9 29 0 0.957888 1.097233 2.072059 10 29 0 0.125525 1.234941 4.511639 11 7 0 0.328239 -0.124520 -2.081189 12 6 0 1.366099 -0.112558 -2.962312 13 6 0 -0.943449 -0.062397 -2.564863 14 6 0 1.170097 -0.038312 -4.350042 15 1 0 2.362322 -0.162674 -2.533436 16 6 0 -1.218977 0.013637 -3.938987 17 1 0 -1.740174 -0.074334 -1.827631 18 6 0 -0.144837 0.025985 -4.849176 19 1 0 2.027243 -0.031397 -5.015919 20 1 0 -2.248156 0.061432 -4.280512 21 1 0 -0.327650 0.084292 -5.918550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.677280 0.000000 3 Cu 4.387496 3.987344 0.000000 4 Cu 5.014836 2.458175 4.240245 0.000000 5 Cu 4.509408 2.750831 2.495230 2.465030 0.000000 6 Cu 2.491200 5.143764 2.561198 4.189590 2.557222 7 Cu 2.649650 4.448512 3.814685 2.477302 2.607703 8 Cu 3.858342 4.254331 4.269844 2.565477 3.847390 9 Cu 2.523330 4.851479 2.541962 3.826372 3.347660 10 Cu 4.831748 2.491221 2.489958 2.524701 2.560824 11 N 2.047281 8.593617 6.394790 6.693764 6.480184 12 C 2.980527 9.653443 7.027814 7.903162 7.432364 13 C 2.980829 8.992502 7.320441 6.856241 7.070094 14 C 4.317130 10.969282 8.427018 9.114643 8.779517 15 H 2.991249 9.528199 6.540677 8.003030 7.230557 16 C 4.317287 10.371954 8.680898 8.191025 8.464368 17 H 2.991777 8.300494 7.088066 6.050004 6.553509 18 C 4.859375 11.299911 9.179113 9.244836 9.244406 19 H 5.135771 11.805017 9.021891 10.049390 9.557146 20 H 5.136137 10.795812 9.443002 8.508186 9.034193 21 H 5.945820 12.358117 10.258876 10.266994 10.319289 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423607 0.000000 8 Cu 4.184037 2.491847 0.000000 9 Cu 2.452116 2.557432 2.489081 0.000000 10 Cu 3.791343 3.292242 2.520842 2.581345 0.000000 11 N 4.426311 4.321168 5.282373 4.374769 6.734583 12 C 5.134806 5.503790 6.442318 5.193757 7.695110 13 C 5.334722 4.637051 5.441588 5.144012 7.273422 14 C 6.512446 6.732185 7.579989 6.525172 9.013417 15 H 4.790449 5.621865 6.606804 4.976985 7.522610 16 C 6.676602 6.019142 6.719660 6.484257 8.643630 17 H 5.163855 3.999064 4.746441 4.884637 6.736570 18 C 7.190189 6.954603 7.703155 7.089927 9.442432 19 H 7.183597 7.649828 8.499280 7.256498 9.797679 20 H 7.448521 6.500061 7.086940 7.190741 9.182232 21 H 8.266738 8.004634 8.701615 8.156500 10.503247 11 12 13 14 15 11 N 0.000000 12 C 1.361496 0.000000 13 C 1.361980 2.344033 0.000000 14 C 2.421539 1.403469 2.766680 0.000000 15 H 2.084101 1.085775 3.307440 2.176448 0.000000 16 C 2.421648 2.766304 1.403537 2.424735 3.851280 17 H 2.084500 3.307248 1.085552 3.851432 4.163704 18 C 2.812153 2.421235 2.421503 1.407949 3.418200 19 H 3.392334 2.158936 3.851448 1.085422 2.508433 20 H 3.392552 3.851073 2.158946 3.420414 4.935484 21 H 3.898607 3.412753 3.412909 2.172210 4.330813 16 17 18 19 20 16 C 0.000000 17 H 2.176513 0.000000 18 C 1.407967 3.418318 0.000000 19 H 3.420491 4.935631 2.179227 0.000000 20 H 1.085418 2.508606 2.179125 4.339180 0.000000 21 H 2.172125 4.330821 1.086454 2.524609 2.524289 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3036953 0.0888332 0.0810728 Leave Link 202 at Wed Jul 30 09:37:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8604304928 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:38:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 09:38:28 2008, MaxMem= 1009254400 cpu: 34.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:38:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:38:51 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08224027167 DIIS: error= 6.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08224027167 IErMin= 1 ErrMin= 6.07D-05 ErrMax= 6.07D-05 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 8.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.80D-04 OVMax= 5.27D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 E= -2210.08224188228 Delta-E= -0.000001610603 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224188228 IErMin= 2 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 8.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-02 0.101D+01 Coeff: -0.884D-02 0.101D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=9.30D-05 DE=-1.61D-06 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 1.05D+00 E= -2210.08224181487 Delta-E= 0.000000067402 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224188228 IErMin= 2 ErrMin= 9.02D-06 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.735D+00 0.296D+00 Coeff: -0.308D-01 0.735D+00 0.296D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=7.52D-05 DE= 6.74D-08 OVMax= 9.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.06D+00 4.77D-01 E= -2210.08224192599 Delta-E= -0.000000111119 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224192599 IErMin= 4 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.346D+00 0.186D+00 0.486D+00 Coeff: -0.178D-01 0.346D+00 0.186D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=1.37D-05 DE=-1.11D-07 OVMax= 4.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.06D+00 4.82D-01 7.29D-01 E= -2210.08224193020 Delta-E= -0.000000004206 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224193020 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.749D-01 0.699D-01 0.372D+00 0.489D+00 Coeff: -0.553D-02 0.749D-01 0.699D-01 0.372D+00 0.489D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=8.09D-06 DE=-4.21D-09 OVMax= 2.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.06D+00 4.82D-01 7.85D-01 7.68D-01 E= -2210.08224193135 Delta-E= -0.000000001150 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224193135 IErMin= 6 ErrMin= 6.21D-07 ErrMax= 6.21D-07 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03-0.205D-01 0.117D-01 0.172D+00 0.353D+00 0.484D+00 Coeff: -0.169D-03-0.205D-01 0.117D-01 0.172D+00 0.353D+00 0.484D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.59D-06 DE=-1.15D-09 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.75D-08 CP: 1.00D+00 1.06D+00 4.98D-01 8.16D-01 8.44D-01 CP: 6.98D-01 E= -2210.08224193168 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224193168 IErMin= 7 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.265D-01-0.152D-02 0.774D-01 0.186D+00 0.341D+00 Coeff-Com: 0.423D+00 Coeff: 0.658D-03-0.265D-01-0.152D-02 0.774D-01 0.186D+00 0.341D+00 Coeff: 0.423D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=1.15D-06 DE=-3.28D-10 OVMax= 4.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.06D+00 5.03D-01 8.39D-01 8.37D-01 CP: 7.28D-01 7.11D-01 E= -2210.08224193175 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224193175 IErMin= 8 ErrMin= 7.47D-08 ErrMax= 7.47D-08 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.143D-01-0.272D-02 0.249D-01 0.637D-01 0.123D+00 Coeff-Com: 0.253D+00 0.552D+00 Coeff: 0.482D-03-0.143D-01-0.272D-02 0.249D-01 0.637D-01 0.123D+00 Coeff: 0.253D+00 0.552D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=7.20D-07 DE=-7.46D-11 OVMax= 3.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.06D+00 5.04D-01 8.44D-01 8.50D-01 CP: 7.53D-01 8.11D-01 9.35D-01 E= -2210.08224193172 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08224193175 IErMin= 9 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.242D-02-0.167D-02-0.676D-02-0.138D-01-0.301D-01 Coeff-Com: 0.465D-01 0.477D+00 0.531D+00 Coeff: 0.174D-03-0.242D-02-0.167D-02-0.676D-02-0.138D-01-0.301D-01 Coeff: 0.465D-01 0.477D+00 0.531D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.61D-07 DE= 3.00D-11 OVMax= 2.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.06D+00 5.06D-01 8.49D-01 8.59D-01 CP: 7.62D-01 8.52D-01 1.12D+00 7.26D-01 E= -2210.08224193170 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08224193175 IErMin=10 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 5.39D-13 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-04 0.543D-03-0.649D-03-0.771D-02-0.199D-01-0.439D-01 Coeff-Com: -0.753D-02 0.263D+00 0.378D+00 0.438D+00 Coeff: 0.476D-04 0.543D-03-0.649D-03-0.771D-02-0.199D-01-0.439D-01 Coeff: -0.753D-02 0.263D+00 0.378D+00 0.438D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.53D-07 DE= 2.73D-11 OVMax= 9.54D-07 SCF Done: E(RB+HF-LYP) = -2210.08224193 A.U. after 10 cycles Convg = 0.7339D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055178105D+03 PE=-1.266945120357D+04 EE= 5.295453353040D+03 Leave Link 502 at Wed Jul 30 09:45:19 2008, MaxMem= 1009254400 cpu: 1482.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:45:43 2008, MaxMem= 1009254400 cpu: 45.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:45:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:48:27 2008, MaxMem= 1009254400 cpu: 566.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.82004982D-02 1.81455553D-02-3.94062005D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000011514 0.000131784 -0.000026136 2 29 -0.000017040 -0.000039896 -0.000027406 3 29 0.000076781 0.000018989 -0.000064473 4 29 0.000063716 0.000029827 0.000064824 5 29 -0.000071531 -0.000020086 0.000009432 6 29 0.000033524 -0.000046207 0.000075216 7 29 0.000017465 -0.000014795 -0.000037905 8 29 -0.000011149 0.000027405 -0.000005000 9 29 0.000028013 -0.000074555 -0.000007058 10 29 -0.000083203 0.000051937 0.000019583 11 7 -0.000067613 -0.000048184 -0.000074308 12 6 -0.000046221 0.000020290 0.000074360 13 6 0.000104971 -0.000025805 0.000051425 14 6 0.000003354 0.000000595 -0.000023339 15 1 0.000012576 0.000000773 -0.000007163 16 6 -0.000003890 -0.000000565 -0.000036340 17 1 -0.000016308 -0.000002796 -0.000002983 18 6 -0.000006831 -0.000003132 0.000033693 19 1 0.000001126 0.000000452 -0.000004033 20 1 -0.000004203 -0.000003599 -0.000001777 21 1 -0.000002021 -0.000002433 -0.000010613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131784 RMS 0.000042302 Leave Link 716 at Wed Jul 30 09:48:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075442 RMS 0.000012363 Search for a local minimum. Step number 75 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 Trust test= 1.47D+00 RLast= 7.77D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00176 0.00264 0.00494 0.00766 Eigenvalues --- 0.00791 0.01276 0.01911 0.01952 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02356 0.02643 0.03104 0.04026 Eigenvalues --- 0.04142 0.04345 0.05265 0.06067 0.06667 Eigenvalues --- 0.07420 0.07875 0.07938 0.08341 0.08796 Eigenvalues --- 0.09518 0.09662 0.10371 0.10564 0.11272 Eigenvalues --- 0.11529 0.12368 0.15906 0.16002 0.16009 Eigenvalues --- 0.16024 0.16149 0.17880 0.22021 0.22524 Eigenvalues --- 0.24621 0.33178 0.33628 0.33968 0.33971 Eigenvalues --- 0.36426 0.41032 0.44029 0.45453 0.45961 Eigenvalues --- 0.54730 0.639221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.45206397D-07. Quartic linear search produced a step of 1.20746. Iteration 1 RMS(Cart)= 0.00118889 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70769 0.00004 0.00246 0.00063 0.00309 4.71078 R2 5.00711 0.00000 -0.00216 0.00011 -0.00205 5.00506 R3 7.29121 0.00000 -0.00220 0.00047 -0.00173 7.28948 R4 4.76840 -0.00002 -0.00088 -0.00028 -0.00116 4.76725 R5 3.86880 0.00000 0.00005 0.00002 0.00007 3.86887 R6 7.53499 0.00003 -0.00054 -0.00084 -0.00138 7.53361 R7 4.64528 -0.00004 0.00144 -0.00065 0.00080 4.64608 R8 5.19832 -0.00002 -0.00232 -0.00262 -0.00494 5.19338 R9 4.70772 0.00001 0.00083 0.00096 0.00178 4.70951 R10 4.71530 0.00003 0.00168 0.00044 0.00211 4.71741 R11 4.83996 -0.00002 0.00023 -0.00094 -0.00070 4.83926 R12 4.80361 -0.00001 0.00133 0.00058 0.00191 4.80552 R13 4.70534 0.00004 -0.00048 0.00041 -0.00007 4.70527 R14 4.65823 -0.00001 0.00020 -0.00006 0.00014 4.65837 R15 4.68142 0.00002 0.00042 0.00025 0.00067 4.68209 R16 4.84805 0.00001 -0.00053 0.00034 -0.00019 4.84786 R17 4.77099 -0.00002 0.00020 -0.00028 -0.00008 4.77091 R18 4.83245 0.00000 -0.00140 -0.00005 -0.00145 4.83100 R19 4.92785 0.00000 0.00098 0.00022 0.00119 4.92904 R20 4.57995 0.00001 -0.00069 -0.00028 -0.00097 4.57898 R21 4.63383 0.00001 0.00052 0.00017 0.00069 4.63451 R22 4.70891 0.00001 0.00063 -0.00008 0.00055 4.70946 R23 4.70368 0.00001 -0.00078 0.00055 -0.00023 4.70345 R24 4.76370 0.00000 -0.00004 -0.00071 -0.00076 4.76295 R25 4.87804 0.00001 -0.00090 -0.00005 -0.00095 4.87709 R26 2.57286 -0.00005 -0.00006 -0.00003 -0.00010 2.57276 R27 2.57377 -0.00008 0.00003 -0.00008 -0.00005 2.57372 R28 2.65217 0.00002 0.00003 0.00001 0.00004 2.65221 R29 2.05182 0.00001 0.00001 0.00001 0.00002 2.05184 R30 2.65230 0.00003 -0.00001 0.00003 0.00002 2.65232 R31 2.05140 0.00001 0.00001 0.00001 0.00002 2.05142 R32 2.66064 -0.00001 -0.00002 0.00000 -0.00002 2.66062 R33 2.05115 0.00000 0.00000 0.00000 0.00001 2.05116 R34 2.66067 -0.00002 0.00001 -0.00002 0.00000 2.66067 R35 2.05114 0.00000 0.00000 0.00000 0.00001 2.05115 R36 2.05310 0.00001 0.00001 0.00001 0.00002 2.05312 A1 1.38312 0.00000 0.00006 -0.00012 -0.00007 1.38305 A2 2.69383 -0.00002 -0.00069 -0.00074 -0.00143 2.69240 A3 1.03320 0.00000 0.00035 -0.00001 0.00034 1.03354 A4 2.32905 0.00000 -0.00023 0.00062 0.00039 2.32944 A5 2.16352 0.00001 0.00040 0.00093 0.00133 2.16485 A6 2.55069 0.00002 0.00079 0.00057 0.00136 2.55205 A7 1.36729 0.00000 0.00035 0.00029 0.00064 1.36793 A8 1.01638 0.00001 -0.00004 0.00028 0.00024 1.01662 A9 1.76789 -0.00001 -0.00077 -0.00028 -0.00105 1.76684 A10 1.62886 -0.00001 -0.00010 0.00020 0.00010 1.62896 A11 1.45379 0.00000 -0.00043 0.00020 -0.00023 1.45356 A12 1.07895 0.00000 -0.00043 -0.00008 -0.00051 1.07844 A13 1.69773 0.00000 -0.00073 -0.00021 -0.00094 1.69679 A14 2.24567 0.00000 -0.00050 -0.00047 -0.00097 2.24470 A15 2.01982 0.00001 0.00017 0.00035 0.00052 2.02034 A16 1.74116 0.00001 0.00009 0.00011 0.00021 1.74137 A17 1.07762 0.00001 -0.00033 0.00007 -0.00025 1.07737 A18 1.43671 0.00000 -0.00008 -0.00034 -0.00042 1.43628 A19 2.64236 0.00000 0.00037 0.00017 0.00055 2.64291 A20 1.95836 0.00000 0.00064 0.00026 0.00090 1.95925 A21 2.05048 -0.00001 0.00000 -0.00001 -0.00001 2.05046 A22 1.68829 -0.00001 0.00002 -0.00031 -0.00029 1.68800 A23 1.97316 0.00001 -0.00018 -0.00004 -0.00021 1.97294 A24 2.10382 -0.00001 -0.00039 0.00006 -0.00033 2.10348 A25 2.20888 -0.00001 -0.00035 0.00012 -0.00023 2.20865 A26 1.74226 0.00000 0.00078 0.00015 0.00093 1.74318 A27 1.46331 0.00000 0.00032 0.00037 0.00068 1.46399 A28 1.10426 -0.00001 0.00000 -0.00002 -0.00001 1.10424 A29 2.72232 -0.00001 -0.00035 0.00022 -0.00012 2.72220 A30 2.06165 0.00001 0.00047 0.00020 0.00067 2.06232 A31 2.05049 -0.00001 -0.00052 -0.00007 -0.00059 2.04990 A32 1.70920 0.00000 -0.00038 0.00015 -0.00023 1.70897 A33 2.03642 0.00001 -0.00019 0.00018 -0.00001 2.03641 A34 1.75778 0.00000 0.00005 -0.00001 0.00004 1.75781 A35 1.67919 0.00000 -0.00002 -0.00017 -0.00019 1.67900 A36 1.71727 -0.00001 0.00014 0.00009 0.00023 1.71749 A37 1.07839 -0.00001 0.00000 -0.00009 -0.00009 1.07830 A38 1.43305 0.00000 -0.00008 -0.00020 -0.00028 1.43277 A39 2.09504 0.00001 0.00042 -0.00016 0.00026 2.09529 A40 2.48459 0.00001 -0.00020 -0.00023 -0.00042 2.48417 A41 2.02697 0.00001 0.00015 -0.00020 -0.00005 2.02692 A42 2.01972 0.00001 -0.00011 -0.00019 -0.00030 2.01941 A43 1.70534 0.00001 -0.00070 -0.00037 -0.00106 1.70427 A44 2.02747 0.00000 0.00021 0.00017 0.00038 2.02785 A45 2.54884 -0.00002 -0.00001 -0.00033 -0.00035 2.54849 A46 2.01523 -0.00001 0.00073 0.00007 0.00080 2.01603 A47 2.04005 -0.00001 0.00052 0.00029 0.00081 2.04087 A48 1.69414 0.00000 -0.00001 0.00038 0.00037 1.69451 A49 2.10502 -0.00004 0.00063 -0.00020 0.00043 2.10545 A50 2.10491 0.00003 -0.00062 0.00017 -0.00045 2.10446 A51 2.07320 0.00001 -0.00002 0.00003 0.00001 2.07321 A52 2.13403 0.00000 0.00002 -0.00001 0.00002 2.13404 A53 2.03017 0.00001 0.00003 0.00003 0.00006 2.03023 A54 2.11899 -0.00001 -0.00005 -0.00003 -0.00008 2.11891 A55 2.13347 0.00000 0.00001 0.00000 0.00001 2.13348 A56 2.03041 0.00001 0.00000 0.00005 0.00005 2.03046 A57 2.11931 -0.00002 -0.00001 -0.00005 -0.00006 2.11925 A58 2.07531 -0.00001 -0.00001 -0.00002 -0.00003 2.07528 A59 2.09053 0.00001 -0.00001 0.00001 0.00000 2.09053 A60 2.11735 0.00000 0.00002 0.00000 0.00002 2.11737 A61 2.07558 -0.00001 -0.00001 -0.00002 -0.00002 2.07556 A62 2.09045 0.00001 0.00001 0.00001 0.00002 2.09047 A63 2.11716 0.00000 -0.00001 0.00001 0.00000 2.11716 A64 2.07479 0.00000 0.00000 0.00001 0.00001 2.07480 A65 2.10428 0.00000 0.00001 -0.00001 0.00000 2.10428 A66 2.10412 0.00000 -0.00001 0.00000 -0.00001 2.10410 D1 -0.89621 0.00000 -0.00028 -0.00023 -0.00051 -0.89672 D2 0.34789 0.00000 0.00005 0.00013 0.00018 0.34807 D3 2.65333 0.00000 0.00048 -0.00098 -0.00050 2.65283 D4 -2.38575 0.00000 0.00081 -0.00062 0.00019 -2.38556 D5 0.29733 0.00001 0.00127 -0.00003 0.00124 0.29857 D6 -0.98986 0.00000 0.00050 -0.00027 0.00023 -0.98963 D7 -2.14760 -0.00002 -0.00006 -0.00093 -0.00099 -2.14858 D8 2.84839 -0.00003 -0.00082 -0.00117 -0.00200 2.84640 D9 -0.65678 0.00001 -0.00024 0.00005 -0.00019 -0.65697 D10 0.39179 0.00000 -0.00013 0.00000 -0.00012 0.39167 D11 2.27621 -0.00001 -0.00097 -0.00004 -0.00101 2.27520 D12 -2.95840 -0.00001 -0.00086 -0.00009 -0.00095 -2.95935 D13 1.42868 0.00001 -0.00008 -0.00019 -0.00027 1.42841 D14 0.10890 -0.00002 -0.00027 0.00000 -0.00027 0.10864 D15 -2.70329 0.00002 0.00019 0.00108 0.00127 -2.70202 D16 2.26012 -0.00001 0.00001 0.00127 0.00128 2.26140 D17 -1.15038 -0.00002 -0.00227 -0.00025 -0.00252 -1.15289 D18 2.00291 -0.00002 -0.00190 -0.00020 -0.00210 2.00082 D19 -2.92263 0.00001 -0.00039 -0.00029 -0.00068 -2.92331 D20 0.23066 0.00001 -0.00002 -0.00024 -0.00026 0.23040 D21 2.48042 -0.00001 -0.00119 -0.00085 -0.00204 2.47838 D22 -0.64947 -0.00001 -0.00082 -0.00080 -0.00162 -0.65109 D23 1.64340 -0.00002 -0.00169 -0.00196 -0.00365 1.63976 D24 -1.48649 -0.00002 -0.00132 -0.00191 -0.00323 -1.48972 D25 -0.52110 -0.00001 -0.00077 -0.00057 -0.00134 -0.52243 D26 0.48141 -0.00001 -0.00080 -0.00043 -0.00123 0.48019 D27 0.23827 0.00001 0.00087 0.00045 0.00131 0.23959 D28 -0.98297 0.00000 0.00064 0.00043 0.00107 -0.98190 D29 0.01100 0.00001 0.00080 0.00057 0.00138 0.01237 D30 -1.01960 0.00000 0.00009 0.00038 0.00047 -1.01913 D31 1.53025 -0.00001 -0.00002 -0.00009 -0.00011 1.53014 D32 0.28106 0.00000 -0.00018 -0.00071 -0.00088 0.28018 D33 -0.80614 0.00000 0.00026 0.00015 0.00040 -0.80574 D34 0.20180 0.00000 0.00021 0.00003 0.00024 0.20204 D35 0.26597 0.00000 0.00004 -0.00013 -0.00009 0.26587 D36 1.27390 0.00000 -0.00001 -0.00025 -0.00025 1.27365 D37 1.77853 0.00000 0.00039 0.00048 0.00087 1.77940 D38 0.61003 0.00001 0.00087 0.00043 0.00130 0.61133 D39 1.13055 0.00000 0.00022 0.00010 0.00032 1.13087 D40 -0.03795 0.00001 0.00069 0.00005 0.00074 -0.03720 D41 -2.02794 -0.00001 0.00051 0.00042 0.00092 -2.02702 D42 0.09180 0.00001 0.00059 0.00020 0.00079 0.09259 D43 -1.29726 -0.00001 0.00008 -0.00001 0.00007 -1.29719 D44 0.82248 0.00000 0.00016 -0.00022 -0.00006 0.82242 D45 -0.25492 0.00000 -0.00013 0.00010 -0.00003 -0.25494 D46 -1.45930 0.00000 -0.00038 -0.00026 -0.00064 -1.45994 D47 0.63779 -0.00001 -0.00053 0.00029 -0.00024 0.63755 D48 -0.56660 -0.00001 -0.00079 -0.00007 -0.00085 -0.56745 D49 0.56133 0.00000 -0.00027 -0.00018 -0.00045 0.56089 D50 -0.62578 0.00001 -0.00024 0.00015 -0.00009 -0.62587 D51 -0.26241 0.00000 0.00002 0.00011 0.00013 -0.26228 D52 -1.44953 0.00001 0.00004 0.00044 0.00049 -1.44904 D53 -1.16123 -0.00002 -0.00195 -0.00060 -0.00255 -1.16378 D54 0.13121 -0.00001 -0.00071 -0.00037 -0.00108 0.13014 D55 -0.44546 0.00000 -0.00149 0.00006 -0.00143 -0.44689 D56 0.84698 0.00001 -0.00025 0.00029 0.00004 0.84702 D57 1.96115 0.00000 -0.00040 -0.00064 -0.00104 1.96011 D58 1.25403 0.00000 -0.00057 -0.00053 -0.00110 1.25293 D59 0.73745 -0.00001 0.00048 -0.00005 0.00043 0.73788 D60 0.03032 0.00000 0.00032 0.00006 0.00038 0.03070 D61 0.25830 0.00000 0.00020 -0.00010 0.00010 0.25840 D62 1.30923 -0.00001 0.00065 0.00018 0.00083 1.31006 D63 -0.86219 0.00000 0.00000 -0.00032 -0.00032 -0.86250 D64 0.18875 -0.00001 0.00045 -0.00004 0.00041 0.18916 D65 -1.00283 0.00000 -0.00066 -0.00047 -0.00113 -1.00397 D66 -0.17949 -0.00001 -0.00092 -0.00043 -0.00134 -0.18084 D67 0.05377 0.00000 0.00014 -0.00022 -0.00008 0.05369 D68 0.87711 -0.00001 -0.00012 -0.00017 -0.00029 0.87682 D69 2.38619 0.00000 -0.00040 0.00026 -0.00014 2.38605 D70 0.59553 0.00000 0.00006 -0.00004 0.00002 0.59555 D71 0.59869 -0.00001 -0.00056 0.00003 -0.00053 0.59816 D72 -1.19197 -0.00001 -0.00010 -0.00027 -0.00037 -1.19233 D73 -0.58463 -0.00001 -0.00043 -0.00027 -0.00071 -0.58534 D74 0.65237 -0.00001 -0.00100 -0.00016 -0.00116 0.65120 D75 -1.46086 0.00000 -0.00012 -0.00046 -0.00058 -1.46144 D76 -0.22386 0.00000 -0.00069 -0.00035 -0.00103 -0.22490 D77 -0.87547 0.00001 0.00033 0.00036 0.00069 -0.87478 D78 0.16972 0.00001 0.00022 -0.00005 0.00017 0.16990 D79 0.22225 0.00001 0.00076 0.00027 0.00103 0.22328 D80 1.26744 0.00000 0.00065 -0.00013 0.00052 1.26796 D81 1.29548 0.00000 0.00013 0.00038 0.00051 1.29599 D82 0.20614 0.00000 0.00023 0.00027 0.00050 0.20663 D83 0.22352 0.00000 0.00075 0.00034 0.00109 0.22461 D84 -0.86583 0.00000 0.00084 0.00023 0.00107 -0.86475 D85 -0.60371 0.00000 -0.00048 0.00014 -0.00033 -0.60404 D86 0.60926 0.00000 -0.00068 -0.00037 -0.00105 0.60821 D87 -1.43201 -0.00001 -0.00048 0.00025 -0.00024 -1.43225 D88 -0.21904 0.00000 -0.00068 -0.00027 -0.00095 -0.21999 D89 -2.09454 0.00001 0.00023 0.00052 0.00075 -2.09379 D90 0.12078 0.00000 0.00052 -0.00004 0.00048 0.12126 D91 -1.38467 0.00001 0.00012 0.00046 0.00058 -1.38410 D92 0.83065 0.00000 0.00041 -0.00011 0.00030 0.83095 D93 0.43502 0.00002 0.00035 0.00076 0.00111 0.43613 D94 -0.28259 0.00002 -0.00019 0.00001 -0.00017 -0.28276 D95 -0.42971 0.00000 0.00004 0.00082 0.00086 -0.42886 D96 -1.14732 0.00000 -0.00050 0.00007 -0.00043 -1.14775 D97 -3.12996 0.00000 0.00035 0.00005 0.00040 -3.12955 D98 0.01046 0.00000 0.00037 0.00005 0.00042 0.01088 D99 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D100 3.14056 0.00000 0.00001 0.00000 0.00000 3.14057 D101 3.12991 0.00000 -0.00035 -0.00006 -0.00040 3.12950 D102 -0.01125 0.00000 -0.00035 -0.00007 -0.00042 -0.01167 D103 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00019 D104 -3.14135 0.00000 0.00000 -0.00001 -0.00001 -3.14136 D105 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D106 3.14151 0.00000 0.00001 0.00000 0.00001 3.14152 D107 -3.14041 0.00000 -0.00001 0.00000 0.00000 -3.14042 D108 0.00115 0.00000 -0.00001 0.00000 -0.00001 0.00115 D109 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14129 0.00000 0.00000 0.00001 0.00002 3.14130 D112 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00047 D113 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D114 3.14145 0.00000 -0.00001 0.00000 0.00000 3.14145 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D116 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D118 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14147 0.00000 0.00000 0.00000 0.00001 -3.14147 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005525 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-4.694180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:48:49 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.672123 -0.211973 -0.064968 2 29 0 -0.872167 -0.008117 6.426888 3 29 0 2.289556 0.110308 4.001487 4 29 0 -1.935381 -0.191892 4.217702 5 29 0 0.258913 -1.312932 4.288940 6 29 0 1.461393 -1.302816 2.032971 7 29 0 -0.880065 -0.679166 2.029631 8 29 0 -1.405749 1.697343 2.564998 9 29 0 0.959004 1.097334 2.072208 10 29 0 0.127066 1.234262 4.511447 11 7 0 0.328088 -0.124213 -2.081265 12 6 0 1.366033 -0.111176 -2.962191 13 6 0 -0.943576 -0.063607 -2.565122 14 6 0 1.170185 -0.037339 -4.349988 15 1 0 2.362280 -0.160101 -2.533207 16 6 0 -1.219006 0.011935 -3.939304 17 1 0 -1.740440 -0.076371 -1.828037 18 6 0 -0.144737 0.025393 -4.849322 19 1 0 2.027439 -0.029535 -5.015722 20 1 0 -2.248189 0.058509 -4.280997 21 1 0 -0.327459 0.083351 -5.918742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.676120 0.000000 3 Cu 4.388167 3.986614 0.000000 4 Cu 5.014055 2.458597 4.241247 0.000000 5 Cu 4.509919 2.748218 2.496348 2.465103 0.000000 6 Cu 2.492836 5.140842 2.560826 4.188709 2.556454 7 Cu 2.648565 4.448173 3.815493 2.477657 2.608335 8 Cu 3.857429 4.255291 4.270534 2.565375 3.847704 9 Cu 2.522718 4.851644 2.542972 3.826580 3.348643 10 Cu 4.830348 2.492165 2.489920 2.524656 2.560291 11 N 2.047319 8.593181 6.395485 6.693643 6.480536 12 C 2.980868 9.652719 7.028141 7.902957 7.432957 13 C 2.980481 8.992465 7.321457 6.856154 7.070004 14 C 4.317403 10.968734 8.427451 9.114480 8.780014 15 H 2.991911 9.527227 6.540691 8.002855 7.231519 16 C 4.317057 10.372012 8.681926 8.190940 8.464250 17 H 2.991197 8.300744 7.089363 6.049985 6.553160 18 C 4.859387 11.299699 9.179859 9.244704 9.244560 19 H 5.136159 11.804300 9.022101 10.049201 9.557800 20 H 5.135785 10.796142 9.444223 8.508140 9.033839 21 H 5.945843 12.357979 10.259651 10.266873 10.319410 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423092 0.000000 8 Cu 4.183839 2.492139 0.000000 9 Cu 2.452480 2.557331 2.488957 0.000000 10 Cu 3.789465 3.291646 2.520442 2.580845 0.000000 11 N 4.427236 4.320540 5.283182 4.375108 6.734220 12 C 5.136219 5.503259 6.442308 5.193394 7.694187 13 C 5.334976 4.636238 5.443591 5.145136 7.273828 14 C 6.513709 6.731642 7.580343 6.525081 9.012775 15 H 4.792430 5.621541 6.606045 4.975960 7.521143 16 C 6.676914 6.018362 6.721712 6.485375 8.644142 17 H 5.163650 3.998151 4.749404 4.886357 6.737536 18 C 7.190949 6.953927 7.704395 7.090478 9.442417 19 H 7.185104 7.649353 8.499188 7.256041 9.796712 20 H 7.448517 6.499227 7.089650 7.192250 9.183208 21 H 8.267478 8.003964 8.702960 8.157109 10.503334 11 12 13 14 15 11 N 0.000000 12 C 1.361445 0.000000 13 C 1.361954 2.343975 0.000000 14 C 2.421525 1.403492 2.766663 0.000000 15 H 2.084101 1.085785 3.307418 2.176431 0.000000 16 C 2.421641 2.766285 1.403547 2.424732 3.851274 17 H 2.084518 3.307217 1.085564 3.851428 4.163722 18 C 2.812132 2.421227 2.421494 1.407938 3.418176 19 H 3.392315 2.158961 3.851432 1.085425 2.508395 20 H 3.392552 3.851057 2.158971 3.420413 4.935482 21 H 3.898596 3.412762 3.412911 2.172209 4.330798 16 17 18 19 20 16 C 0.000000 17 H 2.176497 0.000000 18 C 1.407966 3.418301 0.000000 19 H 3.420498 4.935630 2.179233 0.000000 20 H 1.085422 2.508588 2.179128 4.339190 0.000000 21 H 2.172126 4.330807 1.086465 2.524626 2.524287 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3036727 0.0888336 0.0810790 Leave Link 202 at Wed Jul 30 09:49:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8866602009 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:49:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26045. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 09:49:28 2008, MaxMem= 1009254400 cpu: 23.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:49:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:49:50 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223736093 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223736093 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=7.10D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 E= -2210.08224241913 Delta-E= -0.000005058203 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224241913 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.102D+01 Coeff: -0.210D-01 0.102D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=1.61D-04 DE=-5.06D-06 OVMax= 2.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.44D-06 CP: 1.00D+00 1.06D+00 E= -2210.08224231918 Delta-E= 0.000000099957 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224241913 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.735D+00 0.302D+00 Coeff: -0.368D-01 0.735D+00 0.302D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.25D-04 DE= 1.00D-07 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 1.06D+00 5.31D-01 E= -2210.08224256040 Delta-E= -0.000000241228 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224256040 IErMin= 4 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.274D+00 0.178D+00 0.566D+00 Coeff: -0.176D-01 0.274D+00 0.178D+00 0.566D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.41D-05 DE=-2.41D-07 OVMax= 9.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.07D+00 5.31D-01 7.70D-01 E= -2210.08224256962 Delta-E= -0.000000009218 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224256962 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.501D-01 0.757D-01 0.428D+00 0.451D+00 Coeff: -0.528D-02 0.501D-01 0.757D-01 0.428D+00 0.451D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=1.41D-05 DE=-9.22D-09 OVMax= 4.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.07D+00 5.39D-01 8.44D-01 7.95D-01 E= -2210.08224257305 Delta-E= -0.000000003427 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224257305 IErMin= 6 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.297D-01 0.143D-01 0.188D+00 0.327D+00 0.500D+00 Coeff: 0.355D-03-0.297D-01 0.143D-01 0.188D+00 0.327D+00 0.500D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=6.35D-06 DE=-3.43D-09 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.07D+00 5.66D-01 8.77D-01 8.49D-01 CP: 6.37D-01 E= -2210.08224257397 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224257397 IErMin= 7 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.283D-01 0.143D-02 0.918D-01 0.173D+00 0.351D+00 Coeff-Com: 0.410D+00 Coeff: 0.904D-03-0.283D-01 0.143D-02 0.918D-01 0.173D+00 0.351D+00 Coeff: 0.410D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.09D-06 DE=-9.19D-10 OVMax= 9.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.70D-08 CP: 1.00D+00 1.07D+00 5.69D-01 8.99D-01 8.44D-01 CP: 7.16D-01 7.46D-01 E= -2210.08224257413 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224257413 IErMin= 8 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.116D-01-0.281D-02 0.133D-01 0.255D-01 0.750D-01 Coeff-Com: 0.264D+00 0.636D+00 Coeff: 0.557D-03-0.116D-01-0.281D-02 0.133D-01 0.255D-01 0.750D-01 Coeff: 0.264D+00 0.636D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=1.57D-06 DE=-1.61D-10 OVMax= 9.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.07D+00 5.72D-01 9.09D-01 8.59D-01 CP: 7.53D-01 8.71D-01 9.43D-01 E= -2210.08224257416 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224257416 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.153D-02-0.220D-02-0.126D-01-0.238D-01-0.435D-01 Coeff-Com: 0.988D-01 0.480D+00 0.505D+00 Coeff: 0.191D-03-0.153D-02-0.220D-02-0.126D-01-0.238D-01-0.435D-01 Coeff: 0.988D-01 0.480D+00 0.505D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=6.20D-07 DE=-2.91D-11 OVMax= 4.74D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.07D+00 5.73D-01 9.11D-01 8.72D-01 CP: 7.54D-01 9.30D-01 1.07D+00 7.91D-01 E= -2210.08224257416 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224257416 IErMin=10 ErrMin= 4.96D-08 ErrMax= 4.96D-08 EMaxC= 1.00D-01 BMatC= 7.62D-13 BMatP= 7.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-04 0.102D-02-0.719D-03-0.842D-02-0.183D-01-0.410D-01 Coeff-Com: 0.127D-01 0.179D+00 0.294D+00 0.581D+00 Coeff: 0.235D-04 0.102D-02-0.719D-03-0.842D-02-0.183D-01-0.410D-01 Coeff: 0.127D-01 0.179D+00 0.294D+00 0.581D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.78D-07 DE= 0.00D+00 OVMax= 1.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 1.07D+00 5.74D-01 9.13D-01 8.74D-01 CP: 7.60D-01 9.53D-01 1.10D+00 8.70D-01 9.07D-01 E= -2210.08224257420 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08224257420 IErMin=11 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 3.76D-13 BMatP= 7.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04 0.111D-02 0.307D-04-0.287D-02-0.718D-02-0.193D-01 Coeff-Com: -0.174D-01 0.755D-02 0.939D-01 0.463D+00 0.482D+00 Coeff: -0.277D-04 0.111D-02 0.307D-04-0.287D-02-0.718D-02-0.193D-01 Coeff: -0.174D-01 0.755D-02 0.939D-01 0.463D+00 0.482D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.32D-07 DE=-4.55D-11 OVMax= 7.55D-07 SCF Done: E(RB+HF-LYP) = -2210.08224257 A.U. after 11 cycles Convg = 0.6421D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055374964D+03 PE=-1.266950470018D+04 EE= 5.295480422439D+03 Leave Link 502 at Wed Jul 30 09:56:47 2008, MaxMem= 1009254400 cpu: 1609.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26045. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 09:57:08 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 09:57:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 09:59:50 2008, MaxMem= 1009254400 cpu: 560.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.81858806D-02 1.82369992D-02-3.94030214D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000027401 0.000101897 0.000001481 2 29 -0.000016052 -0.000025209 -0.000057243 3 29 0.000020071 0.000006431 -0.000084809 4 29 0.000081751 0.000023122 0.000061730 5 29 -0.000045686 -0.000008997 0.000011208 6 29 0.000043146 -0.000012810 0.000023933 7 29 -0.000022967 0.000011507 -0.000005239 8 29 -0.000031740 0.000017213 -0.000010233 9 29 0.000067124 -0.000098570 -0.000005165 10 29 -0.000085860 0.000046050 0.000065661 11 7 -0.000086127 -0.000041564 -0.000040870 12 6 -0.000001305 0.000017638 0.000042791 13 6 0.000065359 -0.000025391 0.000026216 14 6 0.000005637 -0.000000519 -0.000006216 15 1 0.000003576 0.000001901 -0.000003399 16 6 -0.000001075 -0.000001648 -0.000025021 17 1 -0.000007851 -0.000002673 -0.000003992 18 6 -0.000011960 -0.000002354 0.000015159 19 1 -0.000001148 0.000000352 -0.000002366 20 1 -0.000001899 -0.000003881 0.000000301 21 1 -0.000000396 -0.000002494 -0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101897 RMS 0.000037547 Leave Link 716 at Wed Jul 30 10:00:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063572 RMS 0.000011666 Search for a local minimum. Step number 76 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Trust test= 1.37D+00 RLast= 1.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00167 0.00238 0.00470 0.00766 Eigenvalues --- 0.00829 0.01257 0.01524 0.01909 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02350 0.02607 0.03102 0.03685 Eigenvalues --- 0.04185 0.04386 0.05267 0.06058 0.06690 Eigenvalues --- 0.07423 0.07876 0.07931 0.08456 0.08753 Eigenvalues --- 0.09516 0.09630 0.10293 0.10540 0.11256 Eigenvalues --- 0.11550 0.12494 0.15437 0.16001 0.16003 Eigenvalues --- 0.16011 0.16142 0.18017 0.22021 0.22541 Eigenvalues --- 0.24569 0.33178 0.33629 0.33968 0.33974 Eigenvalues --- 0.36434 0.41031 0.43960 0.45450 0.45942 Eigenvalues --- 0.54664 0.634961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.42402035D-07. Quartic linear search produced a step of 0.61822. Iteration 1 RMS(Cart)= 0.00125535 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71078 0.00001 0.00191 0.00031 0.00222 4.71300 R2 5.00506 0.00000 -0.00127 0.00053 -0.00074 5.00432 R3 7.28948 0.00001 -0.00107 -0.00055 -0.00162 7.28787 R4 4.76725 -0.00002 -0.00071 -0.00040 -0.00112 4.76613 R5 3.86887 0.00000 0.00004 -0.00005 -0.00001 3.86886 R6 7.53361 0.00002 -0.00085 0.00003 -0.00082 7.53279 R7 4.64608 -0.00005 0.00049 -0.00105 -0.00056 4.64552 R8 5.19338 -0.00002 -0.00305 -0.00120 -0.00426 5.18912 R9 4.70951 -0.00001 0.00110 0.00089 0.00200 4.71151 R10 4.71741 0.00001 0.00131 0.00007 0.00138 4.71879 R11 4.83926 -0.00003 -0.00044 -0.00047 -0.00090 4.83836 R12 4.80552 -0.00003 0.00118 -0.00022 0.00096 4.80648 R13 4.70527 0.00003 -0.00004 0.00063 0.00059 4.70586 R14 4.65837 -0.00001 0.00009 -0.00010 -0.00002 4.65835 R15 4.68209 0.00001 0.00042 0.00022 0.00063 4.68273 R16 4.84786 0.00000 -0.00012 0.00029 0.00017 4.84803 R17 4.77091 -0.00002 -0.00005 -0.00050 -0.00055 4.77036 R18 4.83100 0.00001 -0.00090 0.00043 -0.00047 4.83053 R19 4.92904 -0.00001 0.00074 -0.00042 0.00032 4.92936 R20 4.57898 0.00002 -0.00060 -0.00004 -0.00064 4.57834 R21 4.63451 -0.00001 0.00042 -0.00006 0.00036 4.63488 R22 4.70946 0.00000 0.00034 -0.00016 0.00018 4.70964 R23 4.70345 0.00002 -0.00014 0.00047 0.00032 4.70377 R24 4.76295 0.00001 -0.00047 -0.00029 -0.00076 4.76219 R25 4.87709 0.00003 -0.00058 0.00006 -0.00052 4.87657 R26 2.57276 -0.00002 -0.00006 0.00000 -0.00006 2.57270 R27 2.57372 -0.00005 -0.00003 -0.00006 -0.00009 2.57363 R28 2.65221 0.00000 0.00003 0.00000 0.00002 2.65224 R29 2.05184 0.00000 0.00001 0.00000 0.00001 2.05185 R30 2.65232 0.00002 0.00001 0.00003 0.00004 2.65236 R31 2.05142 0.00000 0.00001 0.00000 0.00002 2.05143 R32 2.66062 0.00000 -0.00001 0.00001 0.00000 2.66062 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66067 -0.00001 0.00000 -0.00002 -0.00002 2.66065 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05312 0.00000 0.00001 0.00000 0.00002 2.05314 A1 1.38305 0.00001 -0.00004 0.00008 0.00004 1.38309 A2 2.69240 -0.00002 -0.00088 -0.00074 -0.00162 2.69078 A3 1.03354 0.00000 0.00021 0.00005 0.00026 1.03379 A4 2.32944 0.00000 0.00024 0.00041 0.00064 2.33009 A5 2.16485 0.00001 0.00082 0.00064 0.00146 2.16631 A6 2.55205 0.00002 0.00084 0.00062 0.00146 2.55351 A7 1.36793 0.00000 0.00039 0.00006 0.00045 1.36838 A8 1.01662 0.00001 0.00015 0.00017 0.00032 1.01694 A9 1.76684 0.00000 -0.00065 -0.00007 -0.00072 1.76612 A10 1.62896 0.00000 0.00006 0.00013 0.00019 1.62915 A11 1.45356 0.00000 -0.00014 0.00017 0.00003 1.45359 A12 1.07844 0.00000 -0.00031 0.00002 -0.00030 1.07814 A13 1.69679 0.00001 -0.00058 0.00003 -0.00055 1.69624 A14 2.24470 0.00000 -0.00060 -0.00015 -0.00075 2.24395 A15 2.02034 0.00001 0.00032 0.00051 0.00083 2.02117 A16 1.74137 0.00001 0.00013 0.00002 0.00015 1.74152 A17 1.07737 0.00001 -0.00016 0.00018 0.00003 1.07739 A18 1.43628 0.00001 -0.00026 -0.00011 -0.00038 1.43591 A19 2.64291 0.00000 0.00034 0.00017 0.00051 2.64341 A20 1.95925 0.00000 0.00055 0.00011 0.00066 1.95992 A21 2.05046 -0.00001 -0.00001 -0.00004 -0.00005 2.05041 A22 1.68800 -0.00001 -0.00018 -0.00012 -0.00030 1.68770 A23 1.97294 0.00001 -0.00013 0.00008 -0.00005 1.97289 A24 2.10348 -0.00001 -0.00021 -0.00009 -0.00030 2.10318 A25 2.20865 -0.00001 -0.00014 -0.00008 -0.00022 2.20843 A26 1.74318 -0.00001 0.00057 -0.00008 0.00049 1.74367 A27 1.46399 0.00000 0.00042 0.00007 0.00049 1.46448 A28 1.10424 -0.00001 -0.00001 0.00009 0.00008 1.10432 A29 2.72220 0.00000 -0.00008 -0.00016 -0.00024 2.72196 A30 2.06232 0.00000 0.00041 0.00015 0.00057 2.06289 A31 2.04990 0.00000 -0.00036 0.00014 -0.00022 2.04968 A32 1.70897 0.00001 -0.00014 0.00021 0.00006 1.70903 A33 2.03641 0.00001 -0.00001 0.00008 0.00008 2.03649 A34 1.75781 0.00000 0.00002 0.00023 0.00026 1.75807 A35 1.67900 0.00000 -0.00012 0.00007 -0.00005 1.67895 A36 1.71749 -0.00001 0.00014 0.00002 0.00016 1.71766 A37 1.07830 -0.00001 -0.00005 0.00004 -0.00002 1.07828 A38 1.43277 0.00000 -0.00017 -0.00008 -0.00025 1.43252 A39 2.09529 0.00001 0.00016 0.00007 0.00023 2.09553 A40 2.48417 0.00001 -0.00026 -0.00005 -0.00031 2.48386 A41 2.02692 0.00000 -0.00003 -0.00001 -0.00004 2.02688 A42 2.01941 0.00001 -0.00019 -0.00013 -0.00032 2.01910 A43 1.70427 0.00001 -0.00066 0.00006 -0.00060 1.70367 A44 2.02785 0.00000 0.00023 0.00006 0.00029 2.02814 A45 2.54849 -0.00002 -0.00021 -0.00036 -0.00057 2.54792 A46 2.01603 -0.00001 0.00049 -0.00009 0.00040 2.01643 A47 2.04087 -0.00001 0.00050 -0.00004 0.00046 2.04132 A48 1.69451 -0.00001 0.00023 0.00030 0.00053 1.69504 A49 2.10545 -0.00006 0.00027 -0.00035 -0.00008 2.10537 A50 2.10446 0.00005 -0.00028 0.00032 0.00005 2.10451 A51 2.07321 0.00001 0.00001 0.00003 0.00004 2.07324 A52 2.13404 0.00000 0.00001 -0.00001 0.00000 2.13404 A53 2.03023 0.00000 0.00004 0.00001 0.00005 2.03028 A54 2.11891 0.00000 -0.00005 0.00000 -0.00005 2.11886 A55 2.13348 0.00000 0.00001 -0.00001 0.00000 2.13348 A56 2.03046 0.00001 0.00003 0.00004 0.00007 2.03053 A57 2.11925 -0.00001 -0.00004 -0.00003 -0.00007 2.11918 A58 2.07528 -0.00001 -0.00002 -0.00001 -0.00002 2.07526 A59 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A60 2.11737 0.00000 0.00001 0.00000 0.00001 2.11738 A61 2.07556 0.00000 -0.00001 -0.00001 -0.00002 2.07553 A62 2.09047 0.00000 0.00001 0.00000 0.00001 2.09048 A63 2.11716 0.00000 0.00000 0.00001 0.00001 2.11717 A64 2.07480 0.00000 0.00001 0.00001 0.00001 2.07481 A65 2.10428 0.00000 0.00000 -0.00001 -0.00001 2.10427 A66 2.10410 0.00000 -0.00001 0.00000 0.00000 2.10410 D1 -0.89672 0.00000 -0.00031 -0.00005 -0.00037 -0.89709 D2 0.34807 0.00000 0.00011 -0.00011 0.00000 0.34807 D3 2.65283 0.00001 -0.00031 -0.00040 -0.00071 2.65212 D4 -2.38556 0.00000 0.00012 -0.00046 -0.00034 -2.38590 D5 0.29857 0.00000 0.00077 0.00047 0.00124 0.29982 D6 -0.98963 0.00000 0.00014 0.00012 0.00026 -0.98937 D7 -2.14858 -0.00003 -0.00061 -0.00051 -0.00112 -2.14970 D8 2.84640 -0.00003 -0.00123 -0.00087 -0.00210 2.84430 D9 -0.65697 0.00001 -0.00012 0.00024 0.00013 -0.65684 D10 0.39167 0.00000 -0.00008 0.00013 0.00006 0.39173 D11 2.27520 -0.00001 -0.00063 0.00000 -0.00063 2.27457 D12 -2.95935 -0.00001 -0.00059 -0.00011 -0.00070 -2.96004 D13 1.42841 0.00001 -0.00017 -0.00024 -0.00041 1.42800 D14 0.10864 -0.00001 -0.00016 -0.00059 -0.00076 0.10788 D15 -2.70202 0.00001 0.00079 0.00073 0.00152 -2.70050 D16 2.26140 -0.00001 0.00079 0.00038 0.00117 2.26257 D17 -1.15289 -0.00002 -0.00156 -0.00030 -0.00185 -1.15475 D18 2.00082 -0.00002 -0.00130 -0.00035 -0.00165 1.99916 D19 -2.92331 0.00000 -0.00042 0.00007 -0.00035 -2.92366 D20 0.23040 0.00000 -0.00016 0.00001 -0.00015 0.23025 D21 2.47838 -0.00001 -0.00126 -0.00049 -0.00174 2.47664 D22 -0.65109 -0.00001 -0.00100 -0.00054 -0.00154 -0.65264 D23 1.63976 -0.00002 -0.00225 -0.00144 -0.00370 1.63606 D24 -1.48972 -0.00002 -0.00200 -0.00150 -0.00350 -1.49321 D25 -0.52243 -0.00001 -0.00083 -0.00037 -0.00119 -0.52362 D26 0.48019 -0.00001 -0.00076 -0.00027 -0.00103 0.47916 D27 0.23959 0.00001 0.00081 0.00048 0.00129 0.24088 D28 -0.98190 0.00000 0.00066 0.00030 0.00097 -0.98093 D29 0.01237 0.00000 0.00085 0.00016 0.00101 0.01339 D30 -1.01913 0.00000 0.00029 0.00008 0.00037 -1.01876 D31 1.53014 -0.00001 -0.00007 -0.00023 -0.00030 1.52984 D32 0.28018 0.00000 -0.00055 -0.00055 -0.00109 0.27909 D33 -0.80574 0.00000 0.00025 -0.00003 0.00021 -0.80552 D34 0.20204 0.00000 0.00015 0.00004 0.00019 0.20223 D35 0.26587 0.00001 -0.00006 -0.00016 -0.00022 0.26566 D36 1.27365 0.00001 -0.00016 -0.00008 -0.00024 1.27341 D37 1.77940 0.00000 0.00054 0.00009 0.00063 1.78003 D38 0.61133 0.00000 0.00080 0.00002 0.00082 0.61215 D39 1.13087 0.00000 0.00020 -0.00015 0.00004 1.13091 D40 -0.03720 0.00001 0.00046 -0.00022 0.00024 -0.03697 D41 -2.02702 0.00000 0.00057 0.00023 0.00080 -2.02621 D42 0.09259 0.00001 0.00049 0.00000 0.00049 0.09308 D43 -1.29719 -0.00001 0.00004 -0.00003 0.00001 -1.29718 D44 0.82242 0.00000 -0.00004 -0.00027 -0.00030 0.82212 D45 -0.25494 -0.00001 -0.00002 0.00014 0.00012 -0.25482 D46 -1.45994 0.00000 -0.00039 -0.00001 -0.00040 -1.46034 D47 0.63755 -0.00001 -0.00015 0.00033 0.00018 0.63773 D48 -0.56745 0.00000 -0.00053 0.00018 -0.00035 -0.56780 D49 0.56089 0.00000 -0.00028 0.00017 -0.00010 0.56078 D50 -0.62587 0.00001 -0.00005 0.00036 0.00030 -0.62557 D51 -0.26228 -0.00001 0.00008 0.00012 0.00020 -0.26209 D52 -1.44904 0.00000 0.00030 0.00030 0.00060 -1.44844 D53 -1.16378 -0.00001 -0.00158 -0.00096 -0.00254 -1.16631 D54 0.13014 -0.00001 -0.00067 -0.00062 -0.00129 0.12885 D55 -0.44689 0.00001 -0.00089 -0.00027 -0.00115 -0.44804 D56 0.84702 0.00001 0.00002 0.00007 0.00010 0.84712 D57 1.96011 0.00000 -0.00064 -0.00043 -0.00107 1.95904 D58 1.25293 0.00000 -0.00068 -0.00046 -0.00113 1.25180 D59 0.73788 -0.00001 0.00027 -0.00028 -0.00001 0.73787 D60 0.03070 0.00000 0.00023 -0.00031 -0.00008 0.03063 D61 0.25840 0.00001 0.00006 -0.00016 -0.00009 0.25831 D62 1.31006 -0.00001 0.00051 -0.00015 0.00036 1.31042 D63 -0.86250 0.00001 -0.00020 -0.00010 -0.00029 -0.86280 D64 0.18916 -0.00001 0.00026 -0.00009 0.00016 0.18932 D65 -1.00397 0.00000 -0.00070 0.00006 -0.00064 -1.00461 D66 -0.18084 0.00000 -0.00083 0.00001 -0.00082 -0.18166 D67 0.05369 -0.00001 -0.00005 -0.00005 -0.00010 0.05359 D68 0.87682 -0.00001 -0.00018 -0.00011 -0.00029 0.87653 D69 2.38605 0.00000 -0.00009 0.00004 -0.00005 2.38600 D70 0.59555 0.00000 0.00001 0.00018 0.00020 0.59574 D71 0.59816 0.00000 -0.00033 -0.00025 -0.00057 0.59759 D72 -1.19233 -0.00001 -0.00023 -0.00010 -0.00033 -1.19266 D73 -0.58534 0.00000 -0.00044 0.00016 -0.00028 -0.58562 D74 0.65120 0.00000 -0.00072 0.00032 -0.00040 0.65081 D75 -1.46144 0.00000 -0.00036 0.00002 -0.00034 -1.46178 D76 -0.22490 0.00000 -0.00064 0.00018 -0.00046 -0.22536 D77 -0.87478 0.00000 0.00042 -0.00003 0.00040 -0.87438 D78 0.16990 0.00000 0.00011 -0.00013 -0.00002 0.16988 D79 0.22328 0.00000 0.00064 -0.00023 0.00041 0.22369 D80 1.26796 0.00000 0.00032 -0.00033 -0.00001 1.26795 D81 1.29599 0.00000 0.00032 0.00008 0.00040 1.29639 D82 0.20663 0.00000 0.00031 0.00004 0.00035 0.20698 D83 0.22461 0.00000 0.00067 -0.00020 0.00048 0.22508 D84 -0.86475 0.00000 0.00066 -0.00024 0.00042 -0.86433 D85 -0.60404 0.00000 -0.00021 0.00041 0.00020 -0.60384 D86 0.60821 0.00000 -0.00065 0.00027 -0.00038 0.60783 D87 -1.43225 0.00000 -0.00015 0.00035 0.00021 -1.43204 D88 -0.21999 0.00000 -0.00059 0.00021 -0.00037 -0.22037 D89 -2.09379 0.00001 0.00047 0.00036 0.00083 -2.09296 D90 0.12126 0.00000 0.00030 -0.00026 0.00004 0.12129 D91 -1.38410 0.00001 0.00036 0.00052 0.00088 -1.38322 D92 0.83095 0.00000 0.00019 -0.00010 0.00009 0.83104 D93 0.43613 0.00002 0.00069 0.00108 0.00177 0.43790 D94 -0.28276 0.00002 -0.00011 0.00061 0.00050 -0.28226 D95 -0.42886 0.00000 0.00053 0.00069 0.00121 -0.42765 D96 -1.14775 0.00000 -0.00027 0.00022 -0.00005 -1.14781 D97 -3.12955 0.00000 0.00025 -0.00005 0.00020 -3.12935 D98 0.01088 0.00000 0.00026 -0.00006 0.00020 0.01108 D99 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 3.12950 0.00000 -0.00025 0.00005 -0.00020 3.12930 D102 -0.01167 0.00000 -0.00026 0.00004 -0.00022 -0.01189 D103 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D104 -3.14136 0.00000 -0.00001 -0.00001 -0.00002 -3.14139 D105 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D107 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D108 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D109 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14130 0.00000 0.00001 0.00001 0.00002 3.14132 D112 -0.00047 0.00000 0.00001 0.00001 0.00002 -0.00045 D113 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D114 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D115 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14156 D116 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14147 0.00000 0.00000 0.00000 0.00001 -3.14146 D120 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005421 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-3.283389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:00:13 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.670301 -0.210058 -0.064869 2 29 0 -0.870411 -0.010573 6.427064 3 29 0 2.290357 0.107802 4.001131 4 29 0 -1.935417 -0.189477 4.218670 5 29 0 0.257436 -1.313366 4.289069 6 29 0 1.459449 -1.303559 2.033129 7 29 0 -0.880953 -0.677267 2.029923 8 29 0 -1.404104 1.699678 2.566274 9 29 0 0.960017 1.097405 2.072355 10 29 0 0.128723 1.233889 4.511548 11 7 0 0.327194 -0.123629 -2.081378 12 6 0 1.365623 -0.109740 -2.961670 13 6 0 -0.944217 -0.064546 -2.565946 14 6 0 1.170516 -0.036538 -4.349617 15 1 0 2.361696 -0.157461 -2.532128 16 6 0 -1.218965 0.010285 -3.940327 17 1 0 -1.741536 -0.077965 -1.829354 18 6 0 -0.144188 0.024628 -4.849716 19 1 0 2.028148 -0.028014 -5.014859 20 1 0 -2.248004 0.055640 -4.282624 21 1 0 -0.326354 0.082062 -5.919269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.675236 0.000000 3 Cu 4.388390 3.986179 0.000000 4 Cu 5.013870 2.458303 4.241800 0.000000 5 Cu 4.510490 2.745966 2.497077 2.465094 0.000000 6 Cu 2.494012 5.138748 2.560348 4.188423 2.556207 7 Cu 2.648174 4.447408 3.815652 2.477992 2.608503 8 Cu 3.856573 4.256230 4.271056 2.565465 3.848008 9 Cu 2.522126 4.851966 2.543481 3.827045 3.349516 10 Cu 4.829273 2.493222 2.490232 2.524366 2.560189 11 N 2.047315 8.593057 6.395660 6.694351 6.480967 12 C 2.980770 9.651839 7.027307 7.903195 7.433035 13 C 2.980475 8.993475 7.322477 6.857776 7.070697 14 C 4.317336 10.968269 8.426735 9.115139 8.780142 15 H 2.991814 9.525503 6.539030 8.002466 7.231372 16 C 4.317065 10.373269 8.682833 8.192828 8.464914 17 H 2.991290 8.302520 7.091207 6.052158 6.554174 18 C 4.859345 11.300196 9.179947 9.246078 9.244941 19 H 5.136077 11.803370 9.020824 10.049575 9.557752 20 H 5.135811 10.798128 9.445635 8.510569 9.034674 21 H 5.945810 12.358662 10.259735 10.268428 10.319796 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422754 0.000000 8 Cu 4.183732 2.492233 0.000000 9 Cu 2.452672 2.557427 2.489128 0.000000 10 Cu 3.788408 3.290961 2.520042 2.580570 0.000000 11 N 4.427573 4.320756 5.284175 4.375486 6.734160 12 C 5.136343 5.503198 6.442324 5.192602 7.693129 13 C 5.335190 4.636965 5.446436 5.146851 7.275167 14 C 6.513699 6.731835 7.581072 6.524711 9.012190 15 H 4.792615 5.621146 6.604840 4.973997 7.519002 16 C 6.676995 6.019208 6.724892 6.487074 8.645672 17 H 5.164026 3.999223 4.753463 4.889091 6.739871 18 C 7.190917 6.954489 7.706497 7.091205 9.442990 19 H 7.185024 7.649402 8.499344 7.255072 9.795542 20 H 7.448581 6.500326 7.093830 7.194611 9.185563 21 H 8.267386 8.004612 8.705324 8.157924 10.504082 11 12 13 14 15 11 N 0.000000 12 C 1.361412 0.000000 13 C 1.361904 2.343928 0.000000 14 C 2.421505 1.403504 2.766652 0.000000 15 H 2.084111 1.085792 3.307391 2.176419 0.000000 16 C 2.421618 2.766274 1.403570 2.424733 3.851272 17 H 2.084525 3.307202 1.085572 3.851427 4.163739 18 C 2.812096 2.421220 2.421488 1.407938 3.418162 19 H 3.392300 2.158982 3.851423 1.085427 2.508379 20 H 3.392531 3.851048 2.159002 3.420419 4.935482 21 H 3.898569 3.412765 3.412920 2.172209 4.330786 16 17 18 19 20 16 C 0.000000 17 H 2.176482 0.000000 18 C 1.407956 3.418280 0.000000 19 H 3.420502 4.935631 2.179240 0.000000 20 H 1.085424 2.508564 2.179127 4.339198 0.000000 21 H 2.172123 4.330792 1.086474 2.524629 2.524291 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3036838 0.0888251 0.0810791 Leave Link 202 at Wed Jul 30 10:00:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8746295008 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:00:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:00:54 2008, MaxMem= 1009254400 cpu: 27.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:01:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:01:17 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223780408 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223780408 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=6.87D-04 OVMax= 8.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 E= -2210.08224294024 Delta-E= -0.000005136169 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224294024 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.104D+01 Coeff: -0.357D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.24D-04 DE=-5.14D-06 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 1.07D+00 E= -2210.08224291576 Delta-E= 0.000000024480 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224294024 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.730D+00 0.310D+00 Coeff: -0.395D-01 0.730D+00 0.310D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=8.55D-05 DE= 2.45D-08 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.07D+00 5.56D-01 E= -2210.08224305608 Delta-E= -0.000000140311 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224305608 IErMin= 4 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.225D+00 0.186D+00 0.605D+00 Coeff: -0.156D-01 0.225D+00 0.186D+00 0.605D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.17D-05 DE=-1.40D-07 OVMax= 8.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 1.00D+00 1.08D+00 5.63D-01 7.49D-01 E= -2210.08224306302 Delta-E= -0.000000006940 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224306302 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.381D-01 0.840D-01 0.432D+00 0.450D+00 Coeff: -0.438D-02 0.381D-01 0.840D-01 0.432D+00 0.450D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=1.04D-05 DE=-6.94D-09 OVMax= 3.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.08D+00 5.76D-01 8.38D-01 7.71D-01 E= -2210.08224306542 Delta-E= -0.000000002399 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224306542 IErMin= 6 ErrMin= 9.69D-07 ErrMax= 9.69D-07 EMaxC= 1.00D-01 BMatC= 6.78D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.262D-01 0.236D-01 0.204D+00 0.345D+00 0.452D+00 Coeff: 0.369D-03-0.262D-01 0.236D-01 0.204D+00 0.345D+00 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=5.43D-06 DE=-2.40D-09 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.08D+00 5.97D-01 8.64D-01 8.29D-01 CP: 6.16D-01 E= -2210.08224306622 Delta-E= -0.000000000808 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224306622 IErMin= 7 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 6.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-03-0.237D-01 0.561D-02 0.860D-01 0.172D+00 0.301D+00 Coeff-Com: 0.458D+00 Coeff: 0.846D-03-0.237D-01 0.561D-02 0.860D-01 0.172D+00 0.301D+00 Coeff: 0.458D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=1.72D-06 DE=-8.08D-10 OVMax= 8.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.44D-08 CP: 1.00D+00 1.08D+00 6.05D-01 8.80D-01 8.25D-01 CP: 6.65D-01 8.39D-01 E= -2210.08224306637 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224306637 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 7.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.103D-01-0.188D-02 0.101D-01 0.286D-01 0.792D-01 Coeff-Com: 0.315D+00 0.579D+00 Coeff: 0.522D-03-0.103D-01-0.188D-02 0.101D-01 0.286D-01 0.792D-01 Coeff: 0.315D+00 0.579D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=1.32D-06 DE=-1.49D-10 OVMax= 6.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.08D+00 6.07D-01 8.86D-01 8.40D-01 CP: 6.96D-01 9.94D-01 8.14D-01 E= -2210.08224306639 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224306639 IErMin= 9 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.165D-02-0.263D-02-0.131D-01-0.227D-01-0.216D-01 Coeff-Com: 0.122D+00 0.437D+00 0.502D+00 Coeff: 0.176D-03-0.165D-02-0.263D-02-0.131D-01-0.227D-01-0.216D-01 Coeff: 0.122D+00 0.437D+00 0.502D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=4.82D-07 DE=-1.64D-11 OVMax= 3.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.08D+00 6.08D-01 8.89D-01 8.53D-01 CP: 7.07D-01 1.03D+00 9.68D-01 8.62D-01 E= -2210.08224306638 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224306639 IErMin=10 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 7.70D-13 BMatP= 5.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04 0.736D-03-0.130D-02-0.959D-02-0.194D-01-0.303D-01 Coeff-Com: 0.174D-01 0.182D+00 0.325D+00 0.536D+00 Coeff: 0.256D-04 0.736D-03-0.130D-02-0.959D-02-0.194D-01-0.303D-01 Coeff: 0.174D-01 0.182D+00 0.325D+00 0.536D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.61D-07 DE= 1.09D-11 OVMax= 1.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.08D+00 6.08D-01 8.90D-01 8.55D-01 CP: 7.12D-01 1.06D+00 9.94D-01 9.72D-01 8.67D-01 E= -2210.08224306642 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08224306642 IErMin=11 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 7.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.101D-02-0.196D-03-0.340D-02-0.834D-02-0.170D-01 Coeff-Com: -0.207D-01 0.116D-01 0.959D-01 0.440D+00 0.501D+00 Coeff: -0.282D-04 0.101D-02-0.196D-03-0.340D-02-0.834D-02-0.170D-01 Coeff: -0.207D-01 0.116D-01 0.959D-01 0.440D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=1.16D-07 DE=-4.55D-11 OVMax= 8.04D-07 SCF Done: E(RB+HF-LYP) = -2210.08224307 A.U. after 11 cycles Convg = 0.6733D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055555473D+03 PE=-1.266948159264D+04 EE= 5.295469164603D+03 Leave Link 502 at Wed Jul 30 10:08:18 2008, MaxMem= 1009254400 cpu: 1618.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 10:08:40 2008, MaxMem= 1009254400 cpu: 42.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:08:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 10:11:25 2008, MaxMem= 1009254400 cpu: 568.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.79770368D-02 1.82447121D-02-3.94017386D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000047850 0.000076815 0.000026911 2 29 -0.000000292 -0.000004415 -0.000056479 3 29 -0.000025756 0.000007688 -0.000083961 4 29 0.000072596 0.000014685 0.000027023 5 29 -0.000018919 0.000000097 0.000006919 6 29 0.000042051 0.000005901 -0.000008022 7 29 -0.000048092 0.000032984 0.000008435 8 29 -0.000038863 0.000006978 -0.000014633 9 29 0.000075267 -0.000108403 -0.000003064 10 29 -0.000064920 0.000024379 0.000101499 11 7 -0.000075410 -0.000037599 -0.000005760 12 6 0.000027997 0.000016940 0.000008393 13 6 0.000018014 -0.000024100 -0.000003912 14 6 0.000004637 -0.000001207 0.000006904 15 1 -0.000002995 0.000002510 0.000000199 16 6 0.000000583 -0.000002633 -0.000008514 17 1 -0.000000176 -0.000002532 -0.000002619 18 6 -0.000011030 -0.000001772 -0.000001680 19 1 -0.000002424 0.000000290 -0.000000781 20 1 -0.000000297 -0.000004056 0.000001696 21 1 0.000000180 -0.000002547 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108403 RMS 0.000034665 Leave Link 716 at Wed Jul 30 10:11:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060697 RMS 0.000010948 Search for a local minimum. Step number 77 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 Trust test= 1.50D+00 RLast= 1.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00151 0.00216 0.00453 0.00756 Eigenvalues --- 0.00842 0.01135 0.01286 0.01871 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02350 0.02640 0.03103 0.03375 Eigenvalues --- 0.04193 0.04485 0.05280 0.06034 0.06702 Eigenvalues --- 0.07422 0.07872 0.07922 0.08536 0.08692 Eigenvalues --- 0.09431 0.09582 0.10058 0.10502 0.11154 Eigenvalues --- 0.11554 0.12381 0.14812 0.16001 0.16003 Eigenvalues --- 0.16010 0.16139 0.17837 0.22021 0.22566 Eigenvalues --- 0.24551 0.33178 0.33629 0.33968 0.33975 Eigenvalues --- 0.36427 0.41029 0.43987 0.45457 0.45926 Eigenvalues --- 0.54613 0.640681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.00314543D-07. Quartic linear search produced a step of 1.00641. Iteration 1 RMS(Cart)= 0.00165836 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71300 -0.00001 0.00224 -0.00018 0.00205 4.71505 R2 5.00432 0.00000 -0.00074 0.00079 0.00004 5.00437 R3 7.28787 0.00001 -0.00163 -0.00078 -0.00241 7.28546 R4 4.76613 -0.00002 -0.00113 -0.00059 -0.00172 4.76441 R5 3.86886 0.00001 -0.00001 -0.00010 -0.00011 3.86875 R6 7.53279 0.00001 -0.00083 0.00004 -0.00079 7.53200 R7 4.64552 -0.00004 -0.00056 -0.00083 -0.00139 4.64413 R8 5.18912 -0.00001 -0.00428 0.00031 -0.00397 5.18515 R9 4.71151 -0.00003 0.00201 0.00021 0.00222 4.71373 R10 4.71879 -0.00001 0.00139 -0.00035 0.00103 4.71983 R11 4.83836 -0.00003 -0.00091 0.00063 -0.00028 4.83808 R12 4.80648 -0.00004 0.00097 -0.00096 0.00001 4.80649 R13 4.70586 0.00002 0.00059 0.00009 0.00069 4.70654 R14 4.65835 -0.00001 -0.00002 0.00006 0.00004 4.65840 R15 4.68273 0.00000 0.00064 0.00001 0.00064 4.68337 R16 4.84803 -0.00001 0.00017 -0.00015 0.00002 4.84805 R17 4.77036 -0.00002 -0.00055 -0.00047 -0.00103 4.76933 R18 4.83053 0.00001 -0.00047 0.00050 0.00003 4.83056 R19 4.92936 -0.00001 0.00032 -0.00095 -0.00063 4.92872 R20 4.57834 0.00002 -0.00064 0.00002 -0.00063 4.57771 R21 4.63488 -0.00002 0.00037 -0.00032 0.00004 4.63492 R22 4.70964 -0.00001 0.00018 -0.00019 -0.00001 4.70963 R23 4.70377 0.00002 0.00032 0.00031 0.00064 4.70441 R24 4.76219 0.00002 -0.00076 0.00032 -0.00045 4.76174 R25 4.87657 0.00003 -0.00052 0.00021 -0.00032 4.87625 R26 2.57270 0.00001 -0.00006 0.00006 0.00000 2.57269 R27 2.57363 -0.00001 -0.00009 0.00001 -0.00009 2.57354 R28 2.65224 0.00000 0.00002 -0.00003 0.00000 2.65224 R29 2.05185 0.00000 0.00001 -0.00001 0.00000 2.05185 R30 2.65236 0.00001 0.00004 0.00000 0.00004 2.65240 R31 2.05143 0.00000 0.00002 -0.00001 0.00000 2.05144 R32 2.66062 0.00001 0.00000 0.00002 0.00001 2.66063 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66065 0.00000 -0.00002 0.00000 -0.00002 2.66063 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05314 0.00000 0.00002 -0.00001 0.00000 2.05314 A1 1.38309 0.00001 0.00004 0.00022 0.00026 1.38335 A2 2.69078 -0.00002 -0.00163 -0.00062 -0.00225 2.68853 A3 1.03379 0.00000 0.00026 -0.00006 0.00020 1.03399 A4 2.33009 0.00000 0.00065 0.00004 0.00068 2.33077 A5 2.16631 0.00001 0.00147 0.00025 0.00171 2.16802 A6 2.55351 0.00002 0.00146 0.00063 0.00209 2.55560 A7 1.36838 0.00000 0.00046 -0.00009 0.00036 1.36875 A8 1.01694 0.00001 0.00032 0.00007 0.00039 1.01733 A9 1.76612 0.00000 -0.00073 0.00014 -0.00058 1.76554 A10 1.62915 0.00000 0.00019 0.00010 0.00030 1.62945 A11 1.45359 0.00000 0.00003 0.00002 0.00004 1.45363 A12 1.07814 0.00000 -0.00030 0.00017 -0.00012 1.07802 A13 1.69624 0.00002 -0.00056 0.00028 -0.00028 1.69596 A14 2.24395 0.00000 -0.00075 0.00005 -0.00071 2.24324 A15 2.02117 0.00001 0.00084 0.00044 0.00128 2.02245 A16 1.74152 0.00000 0.00015 -0.00002 0.00013 1.74164 A17 1.07739 0.00001 0.00003 0.00020 0.00022 1.07762 A18 1.43591 0.00001 -0.00038 0.00012 -0.00026 1.43564 A19 2.64341 0.00000 0.00051 0.00015 0.00066 2.64408 A20 1.95992 0.00000 0.00067 -0.00005 0.00062 1.96054 A21 2.05041 0.00000 -0.00005 -0.00018 -0.00023 2.05018 A22 1.68770 -0.00001 -0.00030 0.00008 -0.00022 1.68748 A23 1.97289 0.00001 -0.00005 0.00015 0.00010 1.97299 A24 2.10318 -0.00001 -0.00030 -0.00033 -0.00064 2.10255 A25 2.20843 -0.00001 -0.00023 -0.00017 -0.00040 2.20803 A26 1.74367 -0.00001 0.00049 -0.00041 0.00008 1.74376 A27 1.46448 -0.00001 0.00050 -0.00027 0.00022 1.46471 A28 1.10432 -0.00001 0.00008 0.00002 0.00010 1.10442 A29 2.72196 0.00000 -0.00024 -0.00037 -0.00061 2.72134 A30 2.06289 0.00000 0.00057 0.00002 0.00059 2.06348 A31 2.04968 0.00000 -0.00023 0.00035 0.00012 2.04980 A32 1.70903 0.00001 0.00006 0.00023 0.00029 1.70933 A33 2.03649 0.00001 0.00008 0.00015 0.00022 2.03671 A34 1.75807 0.00000 0.00026 0.00032 0.00058 1.75865 A35 1.67895 0.00000 -0.00005 0.00017 0.00012 1.67906 A36 1.71766 -0.00001 0.00016 -0.00012 0.00004 1.71770 A37 1.07828 -0.00001 -0.00002 -0.00004 -0.00006 1.07823 A38 1.43252 0.00000 -0.00026 0.00000 -0.00025 1.43226 A39 2.09553 0.00001 0.00023 0.00039 0.00063 2.09616 A40 2.48386 0.00001 -0.00031 0.00033 0.00002 2.48388 A41 2.02688 0.00000 -0.00004 0.00009 0.00005 2.02693 A42 2.01910 0.00001 -0.00032 0.00009 -0.00023 2.01887 A43 1.70367 0.00001 -0.00060 0.00048 -0.00012 1.70355 A44 2.02814 0.00000 0.00029 -0.00006 0.00023 2.02837 A45 2.54792 -0.00002 -0.00058 -0.00037 -0.00094 2.54698 A46 2.01643 -0.00001 0.00040 -0.00014 0.00026 2.01670 A47 2.04132 -0.00002 0.00046 -0.00027 0.00019 2.04151 A48 1.69504 -0.00001 0.00053 -0.00002 0.00051 1.69554 A49 2.10537 -0.00006 -0.00008 -0.00040 -0.00049 2.10488 A50 2.10451 0.00006 0.00005 0.00040 0.00045 2.10496 A51 2.07324 0.00000 0.00004 0.00000 0.00004 2.07328 A52 2.13404 0.00000 0.00000 -0.00002 -0.00002 2.13402 A53 2.03028 0.00000 0.00005 -0.00003 0.00002 2.03030 A54 2.11886 0.00000 -0.00005 0.00005 0.00000 2.11886 A55 2.13348 0.00000 0.00000 -0.00001 -0.00001 2.13347 A56 2.03053 0.00000 0.00007 -0.00002 0.00005 2.03058 A57 2.11918 0.00000 -0.00007 0.00003 -0.00004 2.11913 A58 2.07526 0.00000 -0.00002 0.00001 -0.00001 2.07525 A59 2.09054 0.00000 0.00001 0.00000 0.00001 2.09056 A60 2.11738 0.00000 0.00001 -0.00001 0.00000 2.11738 A61 2.07553 0.00000 -0.00002 0.00001 -0.00001 2.07552 A62 2.09048 0.00000 0.00001 -0.00001 0.00000 2.09049 A63 2.11717 0.00000 0.00001 0.00000 0.00001 2.11718 A64 2.07481 0.00000 0.00001 -0.00001 0.00001 2.07482 A65 2.10427 0.00000 -0.00001 0.00000 -0.00001 2.10426 A66 2.10410 0.00000 0.00000 0.00001 0.00001 2.10411 D1 -0.89709 0.00001 -0.00037 0.00011 -0.00026 -0.89735 D2 0.34807 0.00000 0.00000 -0.00043 -0.00042 0.34765 D3 2.65212 0.00001 -0.00071 0.00055 -0.00016 2.65196 D4 -2.38590 0.00000 -0.00034 0.00001 -0.00032 -2.38622 D5 0.29982 0.00000 0.00125 0.00073 0.00198 0.30180 D6 -0.98937 0.00000 0.00026 0.00032 0.00058 -0.98879 D7 -2.14970 -0.00003 -0.00113 -0.00011 -0.00124 -2.15094 D8 2.84430 -0.00003 -0.00211 -0.00053 -0.00264 2.84166 D9 -0.65684 0.00000 0.00013 0.00041 0.00054 -0.65630 D10 0.39173 0.00000 0.00006 0.00031 0.00037 0.39209 D11 2.27457 -0.00001 -0.00063 -0.00012 -0.00075 2.27383 D12 -2.96004 -0.00001 -0.00070 -0.00022 -0.00092 -2.96097 D13 1.42800 0.00001 -0.00041 -0.00004 -0.00045 1.42755 D14 0.10788 -0.00001 -0.00076 -0.00077 -0.00153 0.10635 D15 -2.70050 0.00001 0.00153 0.00014 0.00167 -2.69882 D16 2.26257 -0.00001 0.00118 -0.00059 0.00059 2.26317 D17 -1.15475 -0.00002 -0.00187 -0.00078 -0.00265 -1.15740 D18 1.99916 -0.00002 -0.00166 -0.00096 -0.00262 1.99654 D19 -2.92366 0.00000 -0.00035 0.00018 -0.00017 -2.92383 D20 0.23025 0.00000 -0.00015 0.00000 -0.00014 0.23011 D21 2.47664 -0.00001 -0.00176 -0.00013 -0.00188 2.47476 D22 -0.65264 -0.00001 -0.00155 -0.00030 -0.00185 -0.65449 D23 1.63606 -0.00002 -0.00372 -0.00052 -0.00425 1.63181 D24 -1.49321 -0.00002 -0.00352 -0.00070 -0.00422 -1.49743 D25 -0.52362 -0.00001 -0.00120 -0.00021 -0.00141 -0.52503 D26 0.47916 -0.00001 -0.00103 -0.00024 -0.00128 0.47788 D27 0.24088 0.00000 0.00130 0.00041 0.00171 0.24260 D28 -0.98093 0.00000 0.00097 0.00014 0.00111 -0.97981 D29 0.01339 0.00000 0.00102 -0.00020 0.00082 0.01420 D30 -1.01876 0.00000 0.00037 -0.00015 0.00022 -1.01854 D31 1.52984 -0.00001 -0.00030 -0.00030 -0.00060 1.52924 D32 0.27909 0.00000 -0.00110 -0.00023 -0.00132 0.27776 D33 -0.80552 0.00000 0.00022 -0.00035 -0.00014 -0.80566 D34 0.20223 0.00000 0.00019 -0.00014 0.00005 0.20228 D35 0.26566 0.00001 -0.00022 -0.00015 -0.00037 0.26529 D36 1.27341 0.00001 -0.00024 0.00006 -0.00018 1.27323 D37 1.78003 -0.00001 0.00063 -0.00012 0.00051 1.78054 D38 0.61215 0.00000 0.00083 -0.00017 0.00066 0.61281 D39 1.13091 0.00000 0.00005 -0.00020 -0.00016 1.13075 D40 -0.03697 0.00001 0.00024 -0.00025 -0.00001 -0.03698 D41 -2.02621 0.00000 0.00081 -0.00011 0.00070 -2.02551 D42 0.09308 0.00001 0.00049 0.00007 0.00056 0.09364 D43 -1.29718 -0.00001 0.00001 -0.00008 -0.00007 -1.29724 D44 0.82212 0.00000 -0.00030 0.00010 -0.00021 0.82191 D45 -0.25482 -0.00001 0.00012 0.00010 0.00023 -0.25459 D46 -1.46034 0.00000 -0.00041 0.00026 -0.00015 -1.46049 D47 0.63773 -0.00001 0.00018 0.00009 0.00028 0.63800 D48 -0.56780 0.00000 -0.00035 0.00025 -0.00010 -0.56790 D49 0.56078 0.00000 -0.00010 0.00048 0.00038 0.56116 D50 -0.62557 0.00001 0.00031 0.00032 0.00062 -0.62494 D51 -0.26209 -0.00001 0.00020 0.00011 0.00031 -0.26177 D52 -1.44844 0.00000 0.00061 -0.00005 0.00056 -1.44788 D53 -1.16631 0.00000 -0.00255 -0.00095 -0.00351 -1.16982 D54 0.12885 0.00000 -0.00130 -0.00053 -0.00182 0.12702 D55 -0.44804 0.00001 -0.00116 -0.00049 -0.00165 -0.44969 D56 0.84712 0.00000 0.00010 -0.00007 0.00003 0.84715 D57 1.95904 0.00000 -0.00108 -0.00022 -0.00130 1.95774 D58 1.25180 0.00000 -0.00114 -0.00022 -0.00136 1.25043 D59 0.73787 -0.00001 -0.00001 -0.00042 -0.00044 0.73743 D60 0.03063 0.00000 -0.00008 -0.00043 -0.00050 0.03012 D61 0.25831 0.00001 -0.00009 -0.00013 -0.00023 0.25808 D62 1.31042 -0.00001 0.00037 -0.00042 -0.00006 1.31037 D63 -0.86280 0.00001 -0.00030 0.00019 -0.00010 -0.86290 D64 0.18932 -0.00001 0.00016 -0.00010 0.00007 0.18939 D65 -1.00461 0.00000 -0.00065 0.00058 -0.00007 -1.00468 D66 -0.18166 0.00000 -0.00083 0.00029 -0.00054 -0.18220 D67 0.05359 0.00000 -0.00010 0.00025 0.00015 0.05374 D68 0.87653 -0.00001 -0.00029 -0.00003 -0.00032 0.87622 D69 2.38600 0.00000 -0.00005 -0.00013 -0.00018 2.38582 D70 0.59574 0.00000 0.00020 0.00018 0.00038 0.59613 D71 0.59759 0.00000 -0.00058 -0.00017 -0.00075 0.59684 D72 -1.19266 0.00000 -0.00033 0.00014 -0.00019 -1.19285 D73 -0.58562 0.00000 -0.00028 0.00034 0.00006 -0.58556 D74 0.65081 0.00000 -0.00040 0.00050 0.00010 0.65090 D75 -1.46178 0.00000 -0.00034 0.00036 0.00001 -1.46177 D76 -0.22536 0.00000 -0.00046 0.00052 0.00005 -0.22531 D77 -0.87438 0.00000 0.00040 -0.00034 0.00006 -0.87432 D78 0.16988 0.00000 -0.00002 -0.00010 -0.00012 0.16975 D79 0.22369 0.00000 0.00041 -0.00055 -0.00014 0.22356 D80 1.26795 0.00000 -0.00001 -0.00031 -0.00032 1.26763 D81 1.29639 0.00000 0.00040 -0.00016 0.00024 1.29663 D82 0.20698 0.00000 0.00035 -0.00012 0.00023 0.20720 D83 0.22508 -0.00001 0.00048 -0.00054 -0.00006 0.22502 D84 -0.86433 -0.00001 0.00042 -0.00050 -0.00008 -0.86441 D85 -0.60384 0.00000 0.00020 0.00022 0.00042 -0.60342 D86 0.60783 0.00000 -0.00038 0.00065 0.00027 0.60811 D87 -1.43204 0.00000 0.00021 0.00009 0.00029 -1.43175 D88 -0.22037 0.00000 -0.00038 0.00052 0.00015 -0.22022 D89 -2.09296 0.00001 0.00083 0.00011 0.00094 -2.09203 D90 0.12129 0.00000 0.00004 -0.00033 -0.00030 0.12100 D91 -1.38322 0.00001 0.00088 0.00036 0.00124 -1.38197 D92 0.83104 0.00000 0.00009 -0.00008 0.00001 0.83105 D93 0.43790 0.00001 0.00178 0.00088 0.00266 0.44056 D94 -0.28226 0.00002 0.00051 0.00077 0.00128 -0.28099 D95 -0.42765 0.00000 0.00122 0.00030 0.00152 -0.42613 D96 -1.14781 0.00000 -0.00005 0.00019 0.00013 -1.14767 D97 -3.12935 0.00000 0.00020 -0.00017 0.00003 -3.12933 D98 0.01108 0.00000 0.00020 -0.00018 0.00003 0.01111 D99 0.00014 0.00000 0.00000 0.00001 0.00000 0.00014 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 3.12930 0.00000 -0.00020 0.00017 -0.00004 3.12927 D102 -0.01189 0.00000 -0.00022 0.00016 -0.00006 -0.01195 D103 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D104 -3.14139 0.00000 -0.00002 -0.00001 -0.00003 -3.14142 D105 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D107 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14041 D108 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D109 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D111 3.14132 0.00000 0.00002 0.00001 0.00003 3.14135 D112 -0.00045 0.00000 0.00002 0.00001 0.00002 -0.00042 D113 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D114 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D115 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14146 0.00000 0.00001 0.00000 0.00001 -3.14145 D120 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007071 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-3.584855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:11:48 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.668061 -0.207394 -0.064808 2 29 0 -0.868264 -0.013303 6.427449 3 29 0 2.291170 0.104590 4.000441 4 29 0 -1.935125 -0.186294 4.220296 5 29 0 0.255852 -1.313997 4.288908 6 29 0 1.457074 -1.304739 2.032525 7 29 0 -0.882094 -0.675126 2.030709 8 29 0 -1.402047 1.702336 2.567851 9 29 0 0.961395 1.097011 2.072720 10 29 0 0.130911 1.233592 4.512006 11 7 0 0.325726 -0.122583 -2.081456 12 6 0 1.364945 -0.107734 -2.960795 13 6 0 -0.945294 -0.065537 -2.567166 14 6 0 1.170995 -0.035562 -4.348957 15 1 0 2.360694 -0.153838 -2.530326 16 6 0 -1.218922 0.008166 -3.941852 17 1 0 -1.743286 -0.079690 -1.831313 18 6 0 -0.143351 0.023509 -4.850270 19 1 0 2.029209 -0.026213 -5.013438 20 1 0 -2.247716 0.051898 -4.285097 21 1 0 -0.324622 0.080105 -5.920022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.674382 0.000000 3 Cu 4.388401 3.985761 0.000000 4 Cu 5.013895 2.457568 4.241995 0.000000 5 Cu 4.511023 2.743866 2.497624 2.465117 0.000000 6 Cu 2.495098 5.137155 2.560199 4.188588 2.556224 7 Cu 2.648197 4.446294 3.815418 2.478331 2.608168 8 Cu 3.855297 4.257328 4.271412 2.565477 3.848238 9 Cu 2.521218 4.852228 2.543484 3.827373 3.349961 10 Cu 4.828271 2.494398 2.490595 2.523822 2.560389 11 N 2.047256 8.592963 6.395627 6.695341 6.481195 12 C 2.980322 9.650662 7.025794 7.903462 7.432587 13 C 2.980744 8.995096 7.323735 6.860320 7.071573 14 C 4.316990 10.967680 8.425372 9.116074 8.779784 15 H 2.991096 9.523007 6.536248 8.001626 7.230372 16 C 4.317250 10.375251 8.683897 8.195818 8.465724 17 H 2.991896 8.305253 7.093670 6.055588 6.555698 18 C 4.859255 11.301053 9.179791 9.248224 9.245154 19 H 5.135610 11.802094 9.018634 10.050046 9.557030 20 H 5.136130 10.801194 9.447455 8.514468 9.035878 21 H 5.945722 12.359786 10.259559 10.270869 10.320016 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422421 0.000000 8 Cu 4.183736 2.492228 0.000000 9 Cu 2.452696 2.557477 2.489464 0.000000 10 Cu 3.788094 3.290323 2.519806 2.580402 0.000000 11 N 4.427446 4.321346 5.285034 4.375918 6.734308 12 C 5.135616 5.503293 6.441936 5.191391 7.691863 13 C 5.335180 4.638539 5.449991 5.149322 7.277405 14 C 6.512754 6.732337 7.581760 6.524154 9.011615 15 H 4.791734 5.620539 6.602653 4.970985 7.516072 16 C 6.676665 6.020949 6.729041 6.489564 8.648204 17 H 5.164522 4.001426 4.758646 4.892994 6.743517 18 C 7.190165 6.955696 7.709170 7.092296 9.444138 19 H 7.183841 7.649626 8.499256 7.253654 9.794117 20 H 7.448374 6.502530 7.099437 7.198089 9.189303 21 H 8.266513 8.005952 8.708414 8.159158 10.505487 11 12 13 14 15 11 N 0.000000 12 C 1.361409 0.000000 13 C 1.361859 2.343913 0.000000 14 C 2.421490 1.403503 2.766651 0.000000 15 H 2.084121 1.085793 3.307372 2.176418 0.000000 16 C 2.421592 2.766275 1.403591 2.424738 3.851274 17 H 2.084519 3.307207 1.085574 3.851430 4.163745 18 C 2.812065 2.421219 2.421489 1.407946 3.418163 19 H 3.392294 2.158990 3.851423 1.085428 2.508389 20 H 3.392503 3.851049 2.159024 3.420425 4.935483 21 H 3.898541 3.412762 3.412930 2.172209 4.330784 16 17 18 19 20 16 C 0.000000 17 H 2.176477 0.000000 18 C 1.407946 3.418266 0.000000 19 H 3.420502 4.935635 2.179246 0.000000 20 H 1.085424 2.508550 2.179123 4.339201 0.000000 21 H 2.172120 4.330783 1.086476 2.524621 2.524295 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3037237 0.0888124 0.0810777 Leave Link 202 at Wed Jul 30 10:11:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8813429245 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:12:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:12:28 2008, MaxMem= 1009254400 cpu: 26.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:12:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:12:50 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223445135 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223445135 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.95D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=8.23D-04 OVMax= 8.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.13D-05 CP: 1.00D+00 E= -2210.08224338825 Delta-E= -0.000008936904 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224338825 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 3.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.104D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=1.26D-04 DE=-8.94D-06 OVMax= 2.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 1.07D+00 E= -2210.08224341540 Delta-E= -0.000000027143 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224341540 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.711D+00 0.328D+00 Coeff: -0.396D-01 0.711D+00 0.328D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=9.09D-05 DE=-2.71D-08 OVMax= 9.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.07D+00 5.85D-01 E= -2210.08224355642 Delta-E= -0.000000141022 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224355642 IErMin= 4 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.192D+00 0.221D+00 0.601D+00 Coeff: -0.138D-01 0.192D+00 0.221D+00 0.601D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.98D-05 DE=-1.41D-07 OVMax= 9.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.08D+00 5.94D-01 6.80D-01 E= -2210.08224356901 Delta-E= -0.000000012590 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224356901 IErMin= 5 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.244D-01 0.938D-01 0.379D+00 0.506D+00 Coeff: -0.324D-02 0.244D-01 0.938D-01 0.379D+00 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.07D-05 DE=-1.26D-08 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 1.00D+00 1.08D+00 6.10D-01 7.71D-01 7.93D-01 E= -2210.08224357140 Delta-E= -0.000000002395 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224357140 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.207D-01 0.357D-01 0.200D+00 0.413D+00 0.372D+00 Coeff: 0.174D-03-0.207D-01 0.357D-01 0.200D+00 0.413D+00 0.372D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=8.03D-06 DE=-2.39D-09 OVMax= 1.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.08D+00 6.26D-01 7.90D-01 8.34D-01 CP: 5.20D-01 E= -2210.08224357260 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224357260 IErMin= 7 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 9.06D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.189D-01 0.100D-01 0.759D-01 0.199D+00 0.244D+00 Coeff-Com: 0.490D+00 Coeff: 0.658D-03-0.189D-01 0.100D-01 0.759D-01 0.199D+00 0.244D+00 Coeff: 0.490D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=2.38D-06 DE=-1.20D-09 OVMax= 7.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.23D-08 CP: 1.00D+00 1.08D+00 6.34D-01 7.97D-01 8.36D-01 CP: 5.67D-01 8.88D-01 E= -2210.08224357274 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224357274 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 9.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.789D-02-0.798D-03 0.678D-02 0.353D-01 0.783D-01 Coeff-Com: 0.311D+00 0.577D+00 Coeff: 0.395D-03-0.789D-02-0.798D-03 0.678D-02 0.353D-01 0.783D-01 Coeff: 0.311D+00 0.577D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.25D-06 DE=-1.45D-10 OVMax= 6.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.08D+00 6.36D-01 8.02D-01 8.48D-01 CP: 5.92D-01 9.98D-01 8.12D-01 E= -2210.08224357275 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224357275 IErMin= 9 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.167D-02-0.249D-02-0.104D-01-0.189D-01 0.174D-02 Coeff-Com: 0.110D+00 0.446D+00 0.475D+00 Coeff: 0.148D-03-0.167D-02-0.249D-02-0.104D-01-0.189D-01 0.174D-02 Coeff: 0.110D+00 0.446D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=5.04D-07 DE=-9.09D-12 OVMax= 3.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.08D+00 6.36D-01 8.03D-01 8.59D-01 CP: 6.11D-01 1.02D+00 1.00D+00 7.48D-01 E= -2210.08224357283 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224357283 IErMin=10 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 6.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04 0.312D-03-0.164D-02-0.900D-02-0.211D-01-0.150D-01 Coeff-Com: 0.235D-01 0.212D+00 0.339D+00 0.472D+00 Coeff: 0.344D-04 0.312D-03-0.164D-02-0.900D-02-0.211D-01-0.150D-01 Coeff: 0.235D-01 0.212D+00 0.339D+00 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.97D-07 DE=-8.28D-11 OVMax= 1.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 1.08D+00 6.37D-01 8.04D-01 8.61D-01 CP: 6.14D-01 1.04D+00 1.03D+00 8.75D-01 7.44D-01 E= -2210.08224357278 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08224357283 IErMin=11 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04 0.899D-03-0.415D-03-0.355D-02-0.107D-01-0.141D-01 Coeff-Com: -0.239D-01 0.803D-02 0.112D+00 0.402D+00 0.530D+00 Coeff: -0.252D-04 0.899D-03-0.415D-03-0.355D-02-0.107D-01-0.141D-01 Coeff: -0.239D-01 0.803D-02 0.112D+00 0.402D+00 0.530D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=1.66D-07 DE= 5.73D-11 OVMax= 9.79D-07 SCF Done: E(RB+HF-LYP) = -2210.08224357 A.U. after 11 cycles Convg = 0.7181D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055530544D+03 PE=-1.266949559659D+04 EE= 5.295476479545D+03 Leave Link 502 at Wed Jul 30 10:19:42 2008, MaxMem= 1009254400 cpu: 1592.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26046. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 10:20:03 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:20:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 10:22:45 2008, MaxMem= 1009254400 cpu: 562.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.76989101D-02 1.80060078D-02-3.94023058D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000054885 0.000043663 0.000048972 2 29 0.000023588 0.000021000 -0.000038151 3 29 -0.000061142 0.000007590 -0.000076401 4 29 0.000046086 -0.000002940 -0.000022236 5 29 0.000007215 0.000008962 0.000003929 6 29 0.000044499 0.000019736 -0.000025320 7 29 -0.000077853 0.000053047 0.000008136 8 29 -0.000034412 -0.000001548 -0.000018881 9 29 0.000069624 -0.000095225 0.000001236 10 29 -0.000035332 -0.000003642 0.000131730 11 7 -0.000046831 -0.000032360 0.000011176 12 6 0.000030250 0.000017383 -0.000012897 13 6 -0.000012505 -0.000023507 -0.000024139 14 6 0.000001977 -0.000001491 0.000010976 15 1 -0.000004326 0.000002723 0.000001885 16 6 0.000000242 -0.000003374 0.000003618 17 1 0.000002847 -0.000002210 0.000000044 18 6 -0.000005948 -0.000001465 -0.000008598 19 1 -0.000002448 0.000000311 -0.000000184 20 1 -0.000000102 -0.000004084 0.000002108 21 1 -0.000000315 -0.000002569 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131730 RMS 0.000034409 Leave Link 716 at Wed Jul 30 10:22:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046870 RMS 0.000010344 Search for a local minimum. Step number 78 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 Trust test= 1.41D+00 RLast= 1.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00145 0.00206 0.00439 0.00728 Eigenvalues --- 0.00800 0.00989 0.01315 0.01888 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02350 0.02675 0.03088 0.03214 Eigenvalues --- 0.04141 0.04627 0.05307 0.05997 0.06701 Eigenvalues --- 0.07417 0.07848 0.07917 0.08196 0.08793 Eigenvalues --- 0.09195 0.09577 0.09896 0.10493 0.11068 Eigenvalues --- 0.11543 0.12174 0.14711 0.16001 0.16004 Eigenvalues --- 0.16010 0.16138 0.17661 0.22021 0.22553 Eigenvalues --- 0.24598 0.33178 0.33628 0.33968 0.33973 Eigenvalues --- 0.36424 0.41029 0.44016 0.45456 0.45925 Eigenvalues --- 0.54620 0.641051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30191211D-07. Quartic linear search produced a step of 0.66427. Iteration 1 RMS(Cart)= 0.00127421 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71505 -0.00002 0.00136 -0.00037 0.00100 4.71605 R2 5.00437 0.00000 0.00003 0.00062 0.00065 5.00501 R3 7.28546 0.00001 -0.00160 -0.00038 -0.00198 7.28347 R4 4.76441 -0.00002 -0.00114 -0.00032 -0.00146 4.76295 R5 3.86875 0.00002 -0.00007 -0.00005 -0.00013 3.86863 R6 7.53200 0.00000 -0.00052 0.00046 -0.00006 7.53194 R7 4.64413 -0.00001 -0.00092 -0.00035 -0.00127 4.64286 R8 5.18515 0.00000 -0.00264 0.00130 -0.00134 5.18381 R9 4.71373 -0.00004 0.00148 -0.00040 0.00108 4.71481 R10 4.71983 -0.00002 0.00069 -0.00033 0.00035 4.72018 R11 4.83808 -0.00002 -0.00019 0.00051 0.00032 4.83840 R12 4.80649 -0.00005 0.00000 -0.00108 -0.00108 4.80541 R13 4.70654 0.00000 0.00046 -0.00005 0.00041 4.70695 R14 4.65840 0.00000 0.00003 0.00003 0.00006 4.65845 R15 4.68337 -0.00001 0.00043 -0.00014 0.00028 4.68365 R16 4.84805 -0.00001 0.00001 -0.00028 -0.00027 4.84778 R17 4.76933 -0.00001 -0.00068 -0.00029 -0.00098 4.76835 R18 4.83056 0.00001 0.00002 0.00021 0.00023 4.83079 R19 4.92872 -0.00001 -0.00042 -0.00059 -0.00101 4.92772 R20 4.57771 0.00003 -0.00042 0.00026 -0.00016 4.57756 R21 4.63492 -0.00002 0.00003 -0.00041 -0.00038 4.63454 R22 4.70963 -0.00001 -0.00001 -0.00015 -0.00015 4.70948 R23 4.70441 0.00002 0.00042 0.00012 0.00054 4.70494 R24 4.76174 0.00003 -0.00030 0.00059 0.00029 4.76204 R25 4.87625 0.00004 -0.00021 0.00047 0.00026 4.87651 R26 2.57269 0.00002 0.00000 0.00005 0.00004 2.57273 R27 2.57354 0.00001 -0.00006 0.00002 -0.00004 2.57350 R28 2.65224 -0.00001 0.00000 -0.00002 -0.00002 2.65221 R29 2.05185 0.00000 0.00000 -0.00001 -0.00001 2.05184 R30 2.65240 0.00000 0.00003 -0.00001 0.00002 2.65242 R31 2.05144 0.00000 0.00000 -0.00001 -0.00001 2.05143 R32 2.66063 0.00001 0.00001 0.00001 0.00002 2.66065 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66063 0.00000 -0.00001 0.00000 -0.00001 2.66062 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05314 A1 1.38335 0.00001 0.00017 0.00014 0.00031 1.38366 A2 2.68853 -0.00002 -0.00149 -0.00027 -0.00176 2.68677 A3 1.03399 0.00000 0.00013 -0.00006 0.00008 1.03407 A4 2.33077 0.00000 0.00045 -0.00025 0.00020 2.33097 A5 2.16802 0.00001 0.00114 -0.00004 0.00109 2.16911 A6 2.55560 0.00002 0.00139 0.00038 0.00177 2.55736 A7 1.36875 0.00000 0.00024 -0.00022 0.00002 1.36877 A8 1.01733 0.00000 0.00026 -0.00003 0.00023 1.01757 A9 1.76554 0.00001 -0.00039 0.00020 -0.00019 1.76535 A10 1.62945 0.00000 0.00020 0.00002 0.00021 1.62966 A11 1.45363 0.00000 0.00003 -0.00003 0.00000 1.45363 A12 1.07802 0.00000 -0.00008 0.00016 0.00008 1.07810 A13 1.69596 0.00002 -0.00019 0.00034 0.00015 1.69611 A14 2.24324 0.00000 -0.00047 0.00028 -0.00019 2.24305 A15 2.02245 0.00000 0.00085 0.00017 0.00102 2.02347 A16 1.74164 0.00000 0.00008 -0.00002 0.00007 1.74171 A17 1.07762 0.00000 0.00015 0.00015 0.00029 1.07791 A18 1.43564 0.00001 -0.00017 0.00028 0.00011 1.43575 A19 2.64408 0.00000 0.00044 0.00000 0.00044 2.64451 A20 1.96054 0.00000 0.00041 -0.00017 0.00024 1.96078 A21 2.05018 0.00000 -0.00015 -0.00018 -0.00033 2.04986 A22 1.68748 0.00000 -0.00015 0.00011 -0.00004 1.68744 A23 1.97299 0.00000 0.00006 0.00012 0.00018 1.97317 A24 2.10255 0.00000 -0.00042 -0.00026 -0.00068 2.10187 A25 2.20803 -0.00001 -0.00026 -0.00009 -0.00036 2.20767 A26 1.74376 -0.00001 0.00005 -0.00031 -0.00025 1.74350 A27 1.46471 -0.00001 0.00015 -0.00026 -0.00011 1.46460 A28 1.10442 -0.00001 0.00007 0.00001 0.00007 1.10450 A29 2.72134 0.00000 -0.00041 -0.00031 -0.00072 2.72062 A30 2.06348 -0.00001 0.00039 -0.00015 0.00025 2.06373 A31 2.04980 0.00000 0.00008 0.00017 0.00025 2.05005 A32 1.70933 0.00000 0.00019 0.00010 0.00029 1.70962 A33 2.03671 0.00000 0.00015 0.00001 0.00016 2.03687 A34 1.75865 0.00000 0.00038 0.00018 0.00057 1.75922 A35 1.67906 0.00000 0.00008 0.00017 0.00025 1.67931 A36 1.71770 -0.00001 0.00003 -0.00015 -0.00012 1.71758 A37 1.07823 -0.00001 -0.00004 -0.00001 -0.00005 1.07818 A38 1.43226 0.00000 -0.00017 0.00012 -0.00005 1.43221 A39 2.09616 0.00000 0.00042 0.00031 0.00072 2.09688 A40 2.48388 0.00001 0.00001 0.00034 0.00035 2.48423 A41 2.02693 0.00000 0.00003 0.00012 0.00015 2.02709 A42 2.01887 0.00001 -0.00015 0.00015 0.00000 2.01887 A43 1.70355 0.00001 -0.00008 0.00043 0.00035 1.70390 A44 2.02837 0.00000 0.00015 -0.00010 0.00005 2.02841 A45 2.54698 -0.00001 -0.00063 -0.00016 -0.00079 2.54619 A46 2.01670 -0.00001 0.00017 -0.00016 0.00002 2.01671 A47 2.04151 -0.00002 0.00013 -0.00040 -0.00027 2.04124 A48 1.69554 -0.00001 0.00034 -0.00023 0.00011 1.69566 A49 2.10488 -0.00004 -0.00032 -0.00028 -0.00061 2.10428 A50 2.10496 0.00004 0.00030 0.00029 0.00059 2.10555 A51 2.07328 0.00000 0.00003 -0.00001 0.00002 2.07330 A52 2.13402 0.00000 -0.00001 -0.00001 -0.00002 2.13401 A53 2.03030 0.00000 0.00001 -0.00003 -0.00001 2.03029 A54 2.11886 0.00000 0.00000 0.00003 0.00003 2.11889 A55 2.13347 0.00000 0.00000 0.00000 -0.00001 2.13347 A56 2.03058 0.00000 0.00003 -0.00002 0.00001 2.03059 A57 2.11913 0.00000 -0.00003 0.00003 0.00000 2.11913 A58 2.07525 0.00000 -0.00001 0.00001 0.00000 2.07525 A59 2.09056 0.00000 0.00001 0.00000 0.00001 2.09056 A60 2.11738 0.00000 0.00000 -0.00001 -0.00001 2.11737 A61 2.07552 0.00000 -0.00001 0.00001 0.00000 2.07552 A62 2.09049 0.00000 0.00000 -0.00001 -0.00001 2.09048 A63 2.11718 0.00000 0.00001 0.00000 0.00000 2.11718 A64 2.07482 0.00000 0.00001 -0.00001 0.00000 2.07482 A65 2.10426 0.00000 -0.00001 0.00000 -0.00001 2.10425 A66 2.10411 0.00000 0.00000 0.00001 0.00001 2.10412 D1 -0.89735 0.00001 -0.00017 0.00010 -0.00007 -0.89742 D2 0.34765 0.00000 -0.00028 -0.00029 -0.00057 0.34708 D3 2.65196 0.00001 -0.00011 0.00082 0.00071 2.65267 D4 -2.38622 0.00000 -0.00021 0.00042 0.00021 -2.38602 D5 0.30180 -0.00001 0.00132 0.00020 0.00151 0.30331 D6 -0.98879 0.00000 0.00039 0.00025 0.00064 -0.98815 D7 -2.15094 -0.00003 -0.00082 -0.00024 -0.00106 -2.15200 D8 2.84166 -0.00002 -0.00175 -0.00018 -0.00193 2.83973 D9 -0.65630 0.00000 0.00036 0.00027 0.00063 -0.65567 D10 0.39209 0.00000 0.00024 0.00020 0.00044 0.39254 D11 2.27383 -0.00001 -0.00050 -0.00019 -0.00069 2.27313 D12 -2.96097 -0.00001 -0.00061 -0.00027 -0.00088 -2.96185 D13 1.42755 0.00001 -0.00030 0.00015 -0.00014 1.42741 D14 0.10635 0.00000 -0.00101 -0.00039 -0.00141 0.10494 D15 -2.69882 0.00001 0.00111 -0.00028 0.00084 -2.69798 D16 2.26317 -0.00001 0.00039 -0.00082 -0.00043 2.26274 D17 -1.15740 -0.00001 -0.00176 -0.00082 -0.00258 -1.15997 D18 1.99654 -0.00002 -0.00174 -0.00097 -0.00271 1.99384 D19 -2.92383 0.00000 -0.00011 0.00006 -0.00005 -2.92388 D20 0.23011 -0.00001 -0.00009 -0.00009 -0.00018 0.22993 D21 2.47476 -0.00001 -0.00125 0.00006 -0.00119 2.47357 D22 -0.65449 -0.00001 -0.00123 -0.00009 -0.00132 -0.65580 D23 1.63181 -0.00002 -0.00282 0.00015 -0.00268 1.62914 D24 -1.49743 -0.00002 -0.00280 0.00000 -0.00281 -1.50024 D25 -0.52503 0.00000 -0.00094 0.00003 -0.00091 -0.52594 D26 0.47788 0.00000 -0.00085 -0.00001 -0.00086 0.47702 D27 0.24260 0.00000 0.00114 0.00010 0.00123 0.24383 D28 -0.97981 0.00000 0.00074 -0.00010 0.00064 -0.97918 D29 0.01420 0.00000 0.00054 -0.00034 0.00020 0.01440 D30 -1.01854 0.00000 0.00014 -0.00025 -0.00010 -1.01864 D31 1.52924 -0.00001 -0.00040 -0.00019 -0.00059 1.52864 D32 0.27776 0.00000 -0.00088 0.00013 -0.00075 0.27701 D33 -0.80566 0.00000 -0.00009 -0.00030 -0.00039 -0.80604 D34 0.20228 -0.00001 0.00003 -0.00016 -0.00013 0.20215 D35 0.26529 0.00001 -0.00024 0.00004 -0.00020 0.26509 D36 1.27323 0.00001 -0.00012 0.00018 0.00006 1.27328 D37 1.78054 -0.00001 0.00034 -0.00015 0.00019 1.78073 D38 0.61281 0.00000 0.00044 -0.00020 0.00024 0.61305 D39 1.13075 0.00000 -0.00011 -0.00002 -0.00013 1.13063 D40 -0.03698 0.00001 -0.00001 -0.00007 -0.00007 -0.03705 D41 -2.02551 0.00000 0.00046 -0.00027 0.00019 -2.02532 D42 0.09364 0.00000 0.00037 0.00002 0.00039 0.09403 D43 -1.29724 0.00000 -0.00004 -0.00009 -0.00013 -1.29738 D44 0.82191 0.00000 -0.00014 0.00020 0.00006 0.82198 D45 -0.25459 -0.00001 0.00015 -0.00006 0.00009 -0.25450 D46 -1.46049 0.00000 -0.00010 0.00024 0.00015 -1.46034 D47 0.63800 -0.00002 0.00018 -0.00020 -0.00002 0.63798 D48 -0.56790 0.00000 -0.00007 0.00011 0.00004 -0.56786 D49 0.56116 0.00000 0.00025 0.00035 0.00060 0.56176 D50 -0.62494 0.00000 0.00041 0.00019 0.00060 -0.62434 D51 -0.26177 -0.00001 0.00021 -0.00006 0.00015 -0.26162 D52 -1.44788 -0.00001 0.00037 -0.00022 0.00015 -1.44773 D53 -1.16982 0.00001 -0.00233 -0.00009 -0.00242 -1.17224 D54 0.12702 0.00000 -0.00121 -0.00018 -0.00139 0.12563 D55 -0.44969 0.00001 -0.00109 -0.00005 -0.00114 -0.45083 D56 0.84715 0.00000 0.00002 -0.00014 -0.00012 0.84703 D57 1.95774 0.00000 -0.00086 0.00012 -0.00075 1.95700 D58 1.25043 0.00000 -0.00091 0.00013 -0.00077 1.24966 D59 0.73743 0.00000 -0.00029 -0.00030 -0.00059 0.73684 D60 0.03012 0.00000 -0.00033 -0.00028 -0.00062 0.02950 D61 0.25808 0.00001 -0.00015 0.00005 -0.00010 0.25798 D62 1.31037 -0.00001 -0.00004 -0.00039 -0.00043 1.30994 D63 -0.86290 0.00002 -0.00007 0.00033 0.00026 -0.86264 D64 0.18939 -0.00001 0.00004 -0.00011 -0.00006 0.18932 D65 -1.00468 0.00000 -0.00005 0.00049 0.00044 -1.00423 D66 -0.18220 0.00000 -0.00036 0.00031 -0.00005 -0.18225 D67 0.05374 0.00000 0.00010 0.00017 0.00027 0.05400 D68 0.87622 0.00000 -0.00021 -0.00002 -0.00023 0.87599 D69 2.38582 0.00001 -0.00012 -0.00013 -0.00025 2.38557 D70 0.59613 0.00000 0.00025 0.00013 0.00038 0.59650 D71 0.59684 0.00000 -0.00050 -0.00004 -0.00053 0.59631 D72 -1.19285 0.00000 -0.00013 0.00022 0.00009 -1.19276 D73 -0.58556 0.00000 0.00004 0.00025 0.00029 -0.58527 D74 0.65090 0.00000 0.00006 0.00027 0.00034 0.65124 D75 -1.46177 0.00000 0.00001 0.00036 0.00037 -1.46139 D76 -0.22531 0.00000 0.00004 0.00039 0.00043 -0.22488 D77 -0.87432 0.00000 0.00004 -0.00028 -0.00024 -0.87456 D78 0.16975 0.00000 -0.00008 -0.00002 -0.00010 0.16966 D79 0.22356 -0.00001 -0.00009 -0.00038 -0.00047 0.22308 D80 1.26763 0.00000 -0.00021 -0.00012 -0.00033 1.26730 D81 1.29663 0.00000 0.00016 -0.00025 -0.00009 1.29654 D82 0.20720 -0.00001 0.00015 -0.00022 -0.00006 0.20714 D83 0.22502 -0.00001 -0.00004 -0.00041 -0.00046 0.22456 D84 -0.86441 -0.00001 -0.00005 -0.00038 -0.00043 -0.86484 D85 -0.60342 0.00000 0.00028 0.00004 0.00032 -0.60310 D86 0.60811 0.00001 0.00018 0.00050 0.00068 0.60878 D87 -1.43175 0.00000 0.00020 -0.00010 0.00009 -1.43166 D88 -0.22022 0.00000 0.00010 0.00036 0.00045 -0.21977 D89 -2.09203 0.00001 0.00062 -0.00010 0.00052 -2.09151 D90 0.12100 0.00000 -0.00020 -0.00017 -0.00037 0.12063 D91 -1.38197 0.00000 0.00083 0.00008 0.00091 -1.38106 D92 0.83105 0.00000 0.00001 0.00001 0.00002 0.83107 D93 0.44056 0.00001 0.00177 0.00021 0.00198 0.44254 D94 -0.28099 0.00001 0.00085 0.00045 0.00130 -0.27968 D95 -0.42613 0.00000 0.00101 -0.00015 0.00085 -0.42528 D96 -1.14767 0.00000 0.00009 0.00009 0.00017 -1.14750 D97 -3.12933 0.00000 0.00002 -0.00014 -0.00013 -3.12945 D98 0.01111 0.00000 0.00002 -0.00015 -0.00013 0.01098 D99 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14058 D101 3.12927 0.00000 -0.00002 0.00014 0.00011 3.12938 D102 -0.01195 0.00000 -0.00004 0.00014 0.00010 -0.01185 D103 -0.00020 0.00000 0.00000 0.00000 -0.00001 -0.00021 D104 -3.14142 0.00000 -0.00002 0.00000 -0.00003 -3.14144 D105 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D107 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D108 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D111 3.14135 0.00000 0.00002 0.00000 0.00002 3.14138 D112 -0.00042 0.00000 0.00002 0.00000 0.00002 -0.00040 D113 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D114 3.14145 0.00000 0.00000 0.00000 0.00000 3.14144 D115 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14157 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005634 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-2.586961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:23:12 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.666718 -0.205254 -0.064803 2 29 0 -0.867072 -0.014842 6.427825 3 29 0 2.291595 0.102127 3.999825 4 29 0 -1.934707 -0.183796 4.221483 5 29 0 0.254763 -1.314589 4.288422 6 29 0 1.455404 -1.305826 2.031590 7 29 0 -0.882992 -0.673664 2.031325 8 29 0 -1.400360 1.704177 2.568917 9 29 0 0.962602 1.096284 2.073210 10 29 0 0.132604 1.233397 4.512777 11 7 0 0.324532 -0.121605 -2.081457 12 6 0 1.364385 -0.106062 -2.960070 13 6 0 -0.946188 -0.066206 -2.568079 14 6 0 1.171332 -0.034804 -4.348393 15 1 0 2.359864 -0.150857 -2.528849 16 6 0 -1.218924 0.006507 -3.943006 17 1 0 -1.744686 -0.080886 -1.832791 18 6 0 -0.142734 0.022576 -4.850667 19 1 0 2.029996 -0.024850 -5.012282 20 1 0 -2.247522 0.048933 -4.286995 21 1 0 -0.323299 0.078437 -5.920574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.674054 0.000000 3 Cu 4.388155 3.985730 0.000000 4 Cu 5.013992 2.456896 4.241758 0.000000 5 Cu 4.511197 2.743156 2.497810 2.465147 0.000000 6 Cu 2.495625 5.136869 2.560370 4.188966 2.556347 7 Cu 2.648540 4.445618 3.815081 2.478481 2.607635 8 Cu 3.854247 4.258004 4.271369 2.565335 3.848257 9 Cu 2.520447 4.852317 2.542914 3.827281 3.349703 10 Cu 4.827964 2.494968 2.490810 2.523304 2.560760 11 N 2.047189 8.592974 6.395418 6.695900 6.481006 12 C 2.979790 9.649886 7.024471 7.903465 7.431853 13 C 2.981139 8.996399 7.324543 6.862153 7.071941 14 C 4.316576 10.967332 8.424161 9.116603 8.779096 15 H 2.990188 9.521221 6.533930 8.000713 7.229171 16 C 4.317516 10.376820 8.684552 8.198014 8.466017 17 H 2.992677 8.307367 7.095383 6.058129 6.556605 18 C 4.859178 11.301790 9.179515 9.249739 9.244943 19 H 5.135039 11.801236 9.016797 10.050201 9.556044 20 H 5.136566 10.803569 9.448693 8.517406 9.036504 21 H 5.945643 12.360718 10.259266 10.272620 10.319800 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422338 0.000000 8 Cu 4.183805 2.492149 0.000000 9 Cu 2.452492 2.557477 2.489749 0.000000 10 Cu 3.788634 3.290277 2.519961 2.580539 0.000000 11 N 4.427008 4.321789 5.285330 4.376260 6.734745 12 C 5.134626 5.503354 6.441310 5.190470 7.691221 13 C 5.334908 4.639775 5.452454 5.151352 7.279510 14 C 6.511557 6.732696 7.582007 6.523796 9.011527 15 H 4.790575 5.620021 6.600580 4.968566 7.514077 16 C 6.676079 6.022301 6.732023 6.491650 8.650557 17 H 5.164735 4.003161 4.762357 4.896119 6.746687 18 C 7.189169 6.956619 7.711008 7.093285 9.445421 19 H 7.182422 7.649762 8.498909 7.252619 9.793367 20 H 7.447922 6.504249 7.103594 7.200976 9.192603 21 H 8.265402 8.006972 8.710600 8.160278 10.506978 11 12 13 14 15 11 N 0.000000 12 C 1.361432 0.000000 13 C 1.361837 2.343927 0.000000 14 C 2.421488 1.403491 2.766658 0.000000 15 H 2.084128 1.085789 3.307368 2.176423 0.000000 16 C 2.421577 2.766282 1.403601 2.424741 3.851276 17 H 2.084504 3.307222 1.085570 3.851433 4.163739 18 C 2.812055 2.421221 2.421494 1.407956 3.418174 19 H 3.392301 2.158983 3.851430 1.085427 2.508412 20 H 3.392484 3.851055 2.159028 3.420430 4.935484 21 H 3.898528 3.412755 3.412937 2.172210 4.330789 16 17 18 19 20 16 C 0.000000 17 H 2.176481 0.000000 18 C 1.407940 3.418265 0.000000 19 H 3.420499 4.935639 2.179248 0.000000 20 H 1.085423 2.508549 2.179118 4.339198 0.000000 21 H 2.172118 4.330785 1.086473 2.524610 2.524299 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3037663 0.0888025 0.0810758 Leave Link 202 at Wed Jul 30 10:23:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8967706440 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:23:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:23:54 2008, MaxMem= 1009254400 cpu: 23.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:24:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:24:17 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223837389 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223837389 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.46D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=5.79D-04 OVMax= 5.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-05 CP: 1.00D+00 E= -2210.08224385514 Delta-E= -0.000005481252 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224385514 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.104D+01 Coeff: -0.438D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=9.35D-05 DE=-5.48D-06 OVMax= 1.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 1.07D+00 E= -2210.08224386840 Delta-E= -0.000000013258 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224386840 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.710D+00 0.330D+00 Coeff: -0.397D-01 0.710D+00 0.330D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=6.59D-05 DE=-1.33D-08 OVMax= 5.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 5.87D-01 E= -2210.08224395006 Delta-E= -0.000000081659 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224395006 IErMin= 4 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.189D+00 0.227D+00 0.599D+00 Coeff: -0.136D-01 0.189D+00 0.227D+00 0.599D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.72D-05 DE=-8.17D-08 OVMax= 7.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.08D+00 5.90D-01 5.96D-01 E= -2210.08224395771 Delta-E= -0.000000007652 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224395771 IErMin= 5 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.317D-01 0.961D-01 0.382D+00 0.494D+00 Coeff: -0.362D-02 0.317D-01 0.961D-01 0.382D+00 0.494D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=8.38D-06 DE=-7.65D-09 OVMax= 2.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.08D+00 5.97D-01 6.92D-01 7.21D-01 E= -2210.08224395932 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224395932 IErMin= 6 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03-0.145D-01 0.366D-01 0.206D+00 0.420D+00 0.352D+00 Coeff: -0.179D-03-0.145D-01 0.366D-01 0.206D+00 0.420D+00 0.352D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.60D-06 DE=-1.61D-09 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.08D+00 6.11D-01 7.17D-01 7.72D-01 CP: 4.82D-01 E= -2210.08224396024 Delta-E= -0.000000000923 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224396024 IErMin= 7 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 9.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.158D-01 0.109D-01 0.792D-01 0.215D+00 0.226D+00 Coeff-Com: 0.485D+00 Coeff: 0.463D-03-0.158D-01 0.109D-01 0.792D-01 0.215D+00 0.226D+00 Coeff: 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.72D-06 DE=-9.23D-10 OVMax= 4.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.08D+00 6.18D-01 7.20D-01 7.79D-01 CP: 4.86D-01 8.56D-01 E= -2210.08224396026 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224396026 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 5.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.656D-02 0.254D-03 0.893D-02 0.456D-01 0.757D-01 Coeff-Com: 0.254D+00 0.622D+00 Coeff: 0.297D-03-0.656D-02 0.254D-03 0.893D-02 0.456D-01 0.757D-01 Coeff: 0.254D+00 0.622D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=6.05D-07 DE=-1.82D-11 OVMax= 3.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.08D+00 6.20D-01 7.23D-01 7.85D-01 CP: 5.09D-01 8.92D-01 9.59D-01 E= -2210.08224396032 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224396032 IErMin= 9 ErrMin= 7.21D-08 ErrMax= 7.21D-08 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 5.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.204D-02-0.113D-02-0.522D-02-0.440D-02 0.160D-01 Coeff-Com: 0.925D-01 0.449D+00 0.456D+00 Coeff: 0.130D-03-0.204D-02-0.113D-02-0.522D-02-0.440D-02 0.160D-01 Coeff: 0.925D-01 0.449D+00 0.456D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.48D-07 DE=-6.18D-11 OVMax= 1.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.08D+00 6.19D-01 7.23D-01 7.92D-01 CP: 5.23D-01 9.01D-01 1.04D+00 7.56D-01 E= -2210.08224396033 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224396033 IErMin=10 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-04-0.444D-04-0.981D-03-0.641D-02-0.140D-01-0.557D-02 Coeff-Com: 0.157D-01 0.197D+00 0.348D+00 0.466D+00 Coeff: 0.341D-04-0.444D-04-0.981D-03-0.641D-02-0.140D-01-0.557D-02 Coeff: 0.157D-01 0.197D+00 0.348D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=1.25D-07 DE=-1.09D-11 OVMax= 7.10D-07 SCF Done: E(RB+HF-LYP) = -2210.08224396 A.U. after 10 cycles Convg = 0.6999D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055383899D+03 PE=-1.266952643599D+04 EE= 5.295492037488D+03 Leave Link 502 at Wed Jul 30 10:30:31 2008, MaxMem= 1009254400 cpu: 1443.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26044. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 10:30:52 2008, MaxMem= 1009254400 cpu: 42.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:31:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 10:33:36 2008, MaxMem= 1009254400 cpu: 566.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.75076701D-02 1.75881533D-02-3.94034467D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000044790 0.000016755 0.000057222 2 29 0.000040135 0.000034210 -0.000016352 3 29 -0.000068741 0.000004596 -0.000062206 4 29 0.000017594 -0.000020767 -0.000053631 5 29 0.000019348 0.000015964 0.000005710 6 29 0.000045694 0.000020143 -0.000027831 7 29 -0.000090667 0.000060724 -0.000002099 8 29 -0.000019511 -0.000003250 -0.000019146 9 29 0.000051630 -0.000063705 0.000006298 10 29 -0.000013332 -0.000019942 0.000132857 11 7 -0.000014962 -0.000027238 0.000005656 12 6 0.000011498 0.000018278 -0.000015035 13 6 -0.000016806 -0.000023768 -0.000025074 14 6 -0.000000495 -0.000001239 0.000006488 15 1 -0.000001428 0.000002560 0.000001343 16 6 -0.000001404 -0.000003545 0.000006519 17 1 0.000001159 -0.000001911 0.000002179 18 6 -0.000000586 -0.000001646 -0.000005224 19 1 -0.000001639 0.000000379 -0.000000479 20 1 -0.000000950 -0.000004017 0.000001608 21 1 -0.000001325 -0.000002581 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132857 RMS 0.000032314 Leave Link 716 at Wed Jul 30 10:33:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043448 RMS 0.000009384 Search for a local minimum. Step number 79 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 Trust test= 1.50D+00 RLast= 1.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00145 0.00198 0.00424 0.00687 Eigenvalues --- 0.00788 0.00911 0.01336 0.01930 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02349 0.02687 0.02925 0.03164 Eigenvalues --- 0.04112 0.04824 0.05330 0.05780 0.06478 Eigenvalues --- 0.06971 0.07456 0.07885 0.07964 0.08843 Eigenvalues --- 0.09124 0.09573 0.09800 0.10488 0.10970 Eigenvalues --- 0.11496 0.11940 0.15029 0.16001 0.16005 Eigenvalues --- 0.16011 0.16138 0.17676 0.22022 0.22534 Eigenvalues --- 0.24653 0.33178 0.33629 0.33968 0.33973 Eigenvalues --- 0.36434 0.41029 0.44010 0.45451 0.45934 Eigenvalues --- 0.54655 0.637251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16027629D-07. Quartic linear search produced a step of 0.93476. Iteration 1 RMS(Cart)= 0.00149323 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71605 -0.00002 0.00093 -0.00016 0.00078 4.71683 R2 5.00501 0.00000 0.00061 0.00026 0.00086 5.00588 R3 7.28347 0.00000 -0.00185 0.00091 -0.00095 7.28252 R4 4.76295 0.00000 -0.00136 -0.00004 -0.00141 4.76155 R5 3.86863 0.00002 -0.00012 0.00006 -0.00006 3.86857 R6 7.53194 -0.00001 -0.00006 0.00004 -0.00002 7.53192 R7 4.64286 0.00002 -0.00119 0.00019 -0.00100 4.64186 R8 5.18381 0.00001 -0.00125 0.00043 -0.00083 5.18299 R9 4.71481 -0.00004 0.00101 -0.00057 0.00043 4.71524 R10 4.72018 -0.00002 0.00033 0.00002 0.00035 4.72053 R11 4.83840 -0.00002 0.00030 -0.00020 0.00010 4.83850 R12 4.80541 -0.00004 -0.00101 -0.00052 -0.00153 4.80388 R13 4.70695 0.00000 0.00038 -0.00027 0.00011 4.70706 R14 4.65845 0.00001 0.00005 0.00002 0.00008 4.65853 R15 4.68365 -0.00002 0.00026 -0.00022 0.00005 4.68370 R16 4.84778 -0.00001 -0.00025 -0.00028 -0.00053 4.84725 R17 4.76835 0.00000 -0.00091 -0.00007 -0.00099 4.76737 R18 4.83079 0.00001 0.00022 -0.00037 -0.00016 4.83064 R19 4.92772 0.00000 -0.00094 0.00033 -0.00061 4.92710 R20 4.57756 0.00003 -0.00015 0.00035 0.00020 4.57776 R21 4.63454 -0.00002 -0.00036 -0.00024 -0.00060 4.63394 R22 4.70948 -0.00002 -0.00014 -0.00008 -0.00022 4.70926 R23 4.70494 0.00001 0.00050 0.00023 0.00074 4.70568 R24 4.76204 0.00003 0.00027 0.00040 0.00067 4.76271 R25 4.87651 0.00003 0.00024 0.00066 0.00090 4.87741 R26 2.57273 0.00001 0.00004 0.00001 0.00005 2.57278 R27 2.57350 0.00002 -0.00004 0.00000 -0.00004 2.57346 R28 2.65221 0.00000 -0.00002 0.00000 -0.00002 2.65219 R29 2.05184 0.00000 -0.00001 0.00000 -0.00001 2.05184 R30 2.65242 -0.00001 0.00002 0.00000 0.00002 2.65244 R31 2.05143 0.00000 -0.00001 0.00000 0.00000 2.05143 R32 2.66065 0.00000 0.00002 0.00000 0.00002 2.66067 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66062 0.00000 -0.00001 0.00000 -0.00001 2.66061 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05314 0.00000 -0.00001 0.00000 0.00000 2.05313 A1 1.38366 0.00000 0.00029 -0.00010 0.00018 1.38384 A2 2.68677 -0.00002 -0.00164 -0.00024 -0.00188 2.68489 A3 1.03407 0.00000 0.00007 -0.00009 -0.00002 1.03405 A4 2.33097 0.00000 0.00019 -0.00017 0.00001 2.33098 A5 2.16911 0.00001 0.00102 0.00022 0.00124 2.17035 A6 2.55736 0.00002 0.00165 0.00033 0.00198 2.55935 A7 1.36877 0.00000 0.00002 -0.00011 -0.00009 1.36867 A8 1.01757 0.00000 0.00022 0.00003 0.00025 1.01782 A9 1.76535 0.00001 -0.00018 0.00002 -0.00016 1.76520 A10 1.62966 0.00000 0.00020 0.00007 0.00027 1.62993 A11 1.45363 0.00000 0.00000 0.00004 0.00004 1.45367 A12 1.07810 0.00000 0.00007 0.00006 0.00014 1.07823 A13 1.69611 0.00002 0.00014 0.00019 0.00033 1.69644 A14 2.24305 0.00000 -0.00018 0.00016 -0.00002 2.24303 A15 2.02347 0.00000 0.00096 -0.00005 0.00090 2.02437 A16 1.74171 0.00000 0.00006 0.00010 0.00016 1.74187 A17 1.07791 0.00000 0.00028 0.00004 0.00032 1.07823 A18 1.43575 0.00001 0.00010 0.00020 0.00030 1.43605 A19 2.64451 0.00000 0.00041 -0.00006 0.00035 2.64486 A20 1.96078 0.00000 0.00023 -0.00012 0.00011 1.96089 A21 2.04986 0.00000 -0.00031 -0.00018 -0.00048 2.04937 A22 1.68744 0.00000 -0.00004 -0.00008 -0.00012 1.68732 A23 1.97317 0.00000 0.00017 -0.00001 0.00016 1.97332 A24 2.10187 0.00000 -0.00063 -0.00007 -0.00070 2.10116 A25 2.20767 -0.00001 -0.00033 0.00016 -0.00018 2.20750 A26 1.74350 -0.00001 -0.00024 -0.00003 -0.00027 1.74323 A27 1.46460 -0.00001 -0.00011 0.00006 -0.00005 1.46455 A28 1.10450 0.00000 0.00007 -0.00008 -0.00001 1.10448 A29 2.72062 0.00000 -0.00067 0.00007 -0.00060 2.72003 A30 2.06373 -0.00001 0.00023 -0.00025 -0.00002 2.06371 A31 2.05005 0.00000 0.00023 -0.00018 0.00005 2.05010 A32 1.70962 0.00000 0.00027 -0.00003 0.00025 1.70987 A33 2.03687 0.00000 0.00015 0.00000 0.00015 2.03702 A34 1.75922 0.00000 0.00053 -0.00013 0.00040 1.75961 A35 1.67931 0.00000 0.00023 -0.00005 0.00018 1.67949 A36 1.71758 0.00000 -0.00011 -0.00010 -0.00021 1.71737 A37 1.07818 0.00000 -0.00005 -0.00009 -0.00013 1.07805 A38 1.43221 0.00000 -0.00005 0.00009 0.00004 1.43225 A39 2.09688 0.00000 0.00068 0.00001 0.00068 2.09756 A40 2.48423 0.00000 0.00033 0.00015 0.00048 2.48471 A41 2.02709 0.00000 0.00014 -0.00006 0.00008 2.02717 A42 2.01887 0.00001 0.00000 0.00009 0.00009 2.01896 A43 1.70390 0.00001 0.00033 -0.00002 0.00031 1.70421 A44 2.02841 0.00000 0.00004 -0.00003 0.00001 2.02843 A45 2.54619 0.00000 -0.00074 -0.00006 -0.00080 2.54539 A46 2.01671 -0.00001 0.00001 -0.00004 -0.00002 2.01669 A47 2.04124 -0.00002 -0.00026 -0.00021 -0.00046 2.04078 A48 1.69566 -0.00001 0.00011 -0.00025 -0.00014 1.69551 A49 2.10428 -0.00001 -0.00057 -0.00008 -0.00065 2.10363 A50 2.10555 0.00002 0.00055 0.00009 0.00064 2.10618 A51 2.07330 -0.00001 0.00002 -0.00001 0.00001 2.07331 A52 2.13401 0.00000 -0.00002 0.00000 -0.00001 2.13399 A53 2.03029 0.00000 -0.00001 0.00000 -0.00001 2.03027 A54 2.11889 0.00000 0.00003 0.00000 0.00003 2.11892 A55 2.13347 0.00000 -0.00001 0.00000 0.00000 2.13346 A56 2.03059 0.00000 0.00001 0.00000 0.00001 2.03060 A57 2.11913 0.00000 0.00000 0.00000 0.00000 2.11913 A58 2.07525 0.00000 0.00000 0.00000 0.00000 2.07526 A59 2.09056 0.00000 0.00001 0.00000 0.00001 2.09057 A60 2.11737 0.00000 -0.00001 0.00000 -0.00001 2.11736 A61 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 A62 2.09048 0.00000 -0.00001 0.00000 -0.00001 2.09047 A63 2.11718 0.00000 0.00000 0.00000 0.00000 2.11719 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10425 0.00000 -0.00001 0.00000 -0.00001 2.10424 A66 2.10412 0.00000 0.00001 0.00000 0.00001 2.10413 D1 -0.89742 0.00001 -0.00007 -0.00008 -0.00014 -0.89757 D2 0.34708 0.00000 -0.00053 0.00003 -0.00050 0.34658 D3 2.65267 0.00001 0.00066 0.00035 0.00101 2.65368 D4 -2.38602 0.00000 0.00019 0.00046 0.00065 -2.38537 D5 0.30331 -0.00001 0.00141 -0.00073 0.00068 0.30398 D6 -0.98815 0.00000 0.00060 -0.00015 0.00045 -0.98770 D7 -2.15200 -0.00003 -0.00099 -0.00109 -0.00208 -2.15408 D8 2.83973 -0.00002 -0.00180 -0.00051 -0.00231 2.83742 D9 -0.65567 0.00000 0.00059 0.00004 0.00063 -0.65504 D10 0.39254 -0.00001 0.00041 0.00000 0.00041 0.39295 D11 2.27313 -0.00001 -0.00065 -0.00031 -0.00096 2.27217 D12 -2.96185 -0.00001 -0.00083 -0.00035 -0.00118 -2.96303 D13 1.42741 0.00001 -0.00013 0.00031 0.00017 1.42758 D14 0.10494 0.00000 -0.00132 0.00040 -0.00092 0.10402 D15 -2.69798 0.00000 0.00078 -0.00003 0.00075 -2.69724 D16 2.26274 0.00000 -0.00040 0.00005 -0.00035 2.26239 D17 -1.15997 -0.00001 -0.00241 -0.00096 -0.00337 -1.16334 D18 1.99384 -0.00001 -0.00253 -0.00100 -0.00353 1.99031 D19 -2.92388 -0.00001 -0.00005 -0.00043 -0.00048 -2.92436 D20 0.22993 -0.00001 -0.00017 -0.00047 -0.00063 0.22929 D21 2.47357 -0.00001 -0.00111 -0.00036 -0.00147 2.47210 D22 -0.65580 -0.00001 -0.00123 -0.00040 -0.00163 -0.65743 D23 1.62914 -0.00002 -0.00250 -0.00034 -0.00285 1.62629 D24 -1.50024 -0.00002 -0.00262 -0.00038 -0.00301 -1.50324 D25 -0.52594 0.00000 -0.00085 -0.00009 -0.00094 -0.52689 D26 0.47702 0.00000 -0.00081 -0.00006 -0.00086 0.47616 D27 0.24383 0.00000 0.00115 -0.00005 0.00110 0.24493 D28 -0.97918 0.00000 0.00060 -0.00011 0.00049 -0.97869 D29 0.01440 0.00000 0.00019 -0.00004 0.00014 0.01454 D30 -1.01864 0.00000 -0.00010 -0.00004 -0.00013 -1.01878 D31 1.52864 -0.00001 -0.00055 -0.00001 -0.00057 1.52808 D32 0.27701 0.00000 -0.00070 0.00015 -0.00055 0.27647 D33 -0.80604 0.00000 -0.00036 -0.00007 -0.00043 -0.80648 D34 0.20215 0.00000 -0.00012 -0.00019 -0.00031 0.20184 D35 0.26509 0.00002 -0.00019 0.00022 0.00003 0.26512 D36 1.27328 0.00001 0.00005 0.00010 0.00015 1.27344 D37 1.78073 -0.00001 0.00018 0.00024 0.00041 1.78114 D38 0.61305 0.00000 0.00022 0.00020 0.00043 0.61347 D39 1.13063 0.00000 -0.00012 0.00036 0.00024 1.13087 D40 -0.03705 0.00001 -0.00007 0.00033 0.00026 -0.03680 D41 -2.02532 0.00000 0.00018 -0.00015 0.00003 -2.02529 D42 0.09403 0.00000 0.00036 0.00017 0.00054 0.09457 D43 -1.29738 0.00000 -0.00013 -0.00007 -0.00019 -1.29757 D44 0.82198 0.00000 0.00006 0.00025 0.00031 0.82229 D45 -0.25450 -0.00001 0.00008 -0.00023 -0.00015 -0.25465 D46 -1.46034 0.00000 0.00014 -0.00003 0.00011 -1.46023 D47 0.63798 -0.00002 -0.00002 -0.00044 -0.00045 0.63753 D48 -0.56786 0.00000 0.00004 -0.00023 -0.00019 -0.56805 D49 0.56176 -0.00001 0.00056 -0.00009 0.00047 0.56224 D50 -0.62434 0.00000 0.00056 -0.00003 0.00053 -0.62381 D51 -0.26162 -0.00002 0.00014 -0.00021 -0.00007 -0.26169 D52 -1.44773 -0.00001 0.00014 -0.00016 -0.00001 -1.44774 D53 -1.17224 0.00002 -0.00226 0.00084 -0.00142 -1.17365 D54 0.12563 0.00000 -0.00130 0.00017 -0.00113 0.12450 D55 -0.45083 0.00001 -0.00107 0.00068 -0.00039 -0.45122 D56 0.84703 -0.00001 -0.00011 0.00001 -0.00010 0.84693 D57 1.95700 0.00000 -0.00070 0.00009 -0.00061 1.95638 D58 1.24966 0.00000 -0.00072 0.00025 -0.00047 1.24919 D59 0.73684 0.00000 -0.00055 -0.00005 -0.00060 0.73624 D60 0.02950 0.00000 -0.00058 0.00012 -0.00046 0.02904 D61 0.25798 0.00001 -0.00010 0.00024 0.00014 0.25812 D62 1.30994 -0.00001 -0.00040 -0.00007 -0.00048 1.30946 D63 -0.86264 0.00002 0.00025 0.00022 0.00046 -0.86217 D64 0.18932 0.00000 -0.00006 -0.00010 -0.00016 0.18917 D65 -1.00423 -0.00001 0.00042 -0.00006 0.00035 -1.00388 D66 -0.18225 -0.00001 -0.00005 -0.00007 -0.00012 -0.18236 D67 0.05400 0.00000 0.00025 -0.00008 0.00017 0.05417 D68 0.87599 0.00000 -0.00021 -0.00009 -0.00030 0.87568 D69 2.38557 0.00001 -0.00023 0.00014 -0.00009 2.38548 D70 0.59650 0.00000 0.00035 -0.00006 0.00029 0.59680 D71 0.59631 0.00001 -0.00050 0.00031 -0.00019 0.59612 D72 -1.19276 0.00000 0.00009 0.00011 0.00020 -1.19256 D73 -0.58527 0.00000 0.00027 -0.00021 0.00005 -0.58522 D74 0.65124 0.00000 0.00032 -0.00032 0.00000 0.65124 D75 -1.46139 0.00000 0.00035 -0.00009 0.00026 -1.46114 D76 -0.22488 0.00000 0.00040 -0.00020 0.00020 -0.22468 D77 -0.87456 0.00000 -0.00023 0.00013 -0.00010 -0.87466 D78 0.16966 0.00000 -0.00009 0.00009 0.00000 0.16965 D79 0.22308 -0.00001 -0.00044 0.00019 -0.00025 0.22283 D80 1.26730 0.00000 -0.00031 0.00015 -0.00016 1.26715 D81 1.29654 -0.00001 -0.00008 -0.00004 -0.00012 1.29642 D82 0.20714 -0.00001 -0.00006 -0.00007 -0.00013 0.20701 D83 0.22456 -0.00001 -0.00043 0.00017 -0.00025 0.22431 D84 -0.86484 -0.00001 -0.00040 0.00014 -0.00026 -0.86510 D85 -0.60310 0.00000 0.00030 -0.00026 0.00003 -0.60307 D86 0.60878 0.00000 0.00063 -0.00019 0.00044 0.60922 D87 -1.43166 0.00000 0.00009 -0.00028 -0.00019 -1.43185 D88 -0.21977 0.00000 0.00042 -0.00021 0.00021 -0.21955 D89 -2.09151 0.00000 0.00049 -0.00002 0.00047 -2.09104 D90 0.12063 0.00000 -0.00034 0.00013 -0.00022 0.12041 D91 -1.38106 0.00000 0.00085 -0.00007 0.00078 -1.38029 D92 0.83107 0.00000 0.00002 0.00007 0.00009 0.83116 D93 0.44254 0.00000 0.00185 -0.00042 0.00143 0.44397 D94 -0.27968 0.00000 0.00122 -0.00027 0.00095 -0.27874 D95 -0.42528 0.00000 0.00080 -0.00024 0.00055 -0.42473 D96 -1.14750 -0.00001 0.00016 -0.00009 0.00007 -1.14743 D97 -3.12945 0.00000 -0.00012 -0.00004 -0.00015 -3.12961 D98 0.01098 0.00000 -0.00012 -0.00004 -0.00016 0.01082 D99 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D100 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D101 3.12938 0.00000 0.00011 0.00004 0.00014 3.12952 D102 -0.01185 0.00000 0.00009 0.00004 0.00013 -0.01173 D103 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D104 -3.14144 0.00000 -0.00002 0.00000 -0.00003 -3.14147 D105 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D107 -3.14041 0.00000 0.00000 0.00000 0.00001 -3.14040 D108 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D111 3.14138 0.00000 0.00002 0.00000 0.00002 3.14140 D112 -0.00040 0.00000 0.00002 0.00000 0.00002 -0.00039 D113 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D114 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D115 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14144 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006788 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-2.784203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:33:58 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.665427 -0.202887 -0.064832 2 29 0 -0.865751 -0.016479 6.428375 3 29 0 2.291912 0.099231 3.999027 4 29 0 -1.934238 -0.180968 4.222696 5 29 0 0.253435 -1.315436 4.287666 6 29 0 1.453291 -1.306979 2.030509 7 29 0 -0.884320 -0.671510 2.031798 8 29 0 -1.398394 1.706643 2.570638 9 29 0 0.963912 1.095475 2.073874 10 29 0 0.134658 1.232940 4.514179 11 7 0 0.323334 -0.120540 -2.081524 12 6 0 1.363837 -0.104113 -2.959388 13 6 0 -0.947083 -0.067106 -2.569100 14 6 0 1.171706 -0.033891 -4.347880 15 1 0 2.359045 -0.147341 -2.527388 16 6 0 -1.218903 0.004476 -3.944277 17 1 0 -1.746102 -0.082456 -1.834396 18 6 0 -0.142073 0.021469 -4.851154 19 1 0 2.030836 -0.023168 -5.011153 20 1 0 -2.247304 0.045341 -4.289040 21 1 0 -0.321916 0.076494 -5.921223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673903 0.000000 3 Cu 4.387673 3.985719 0.000000 4 Cu 5.014143 2.456367 4.241330 0.000000 5 Cu 4.511290 2.742718 2.497996 2.465188 0.000000 6 Cu 2.496036 5.136591 2.560425 4.189145 2.556264 7 Cu 2.648995 4.445143 3.814771 2.478506 2.607310 8 Cu 3.853746 4.258520 4.271115 2.565054 3.848336 9 Cu 2.519703 4.852400 2.542105 3.827011 3.349350 10 Cu 4.828110 2.495198 2.490867 2.522782 2.561179 11 N 2.047158 8.593202 6.395052 6.696526 6.480682 12 C 2.979260 9.649292 7.022977 7.903514 7.431022 13 C 2.981607 8.997984 7.325233 6.864104 7.072114 14 C 4.316176 10.967187 8.422792 9.117197 8.778281 15 H 2.989250 9.519565 6.531416 7.999815 7.227932 16 C 4.317847 10.378683 8.685095 8.200338 8.466099 17 H 2.993549 8.309799 7.096999 6.060814 6.557288 18 C 4.859143 11.302784 9.179108 9.251356 9.244553 19 H 5.134466 11.800553 9.014792 10.050407 9.554954 20 H 5.137077 10.806271 9.449838 8.520497 9.036885 21 H 5.945605 12.361916 10.258848 10.274481 10.319395 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422446 0.000000 8 Cu 4.183988 2.492034 0.000000 9 Cu 2.452174 2.557336 2.490139 0.000000 10 Cu 3.789274 3.290511 2.520317 2.581016 0.000000 11 N 4.426426 4.322200 5.286355 4.376799 6.735785 12 C 5.133610 5.503461 6.441268 5.189670 7.691085 13 C 5.334367 4.640851 5.455893 5.153708 7.282384 14 C 6.510290 6.733059 7.582925 6.523616 9.012014 15 H 4.789527 5.619639 6.598899 4.966146 7.512439 16 C 6.675223 6.023485 6.736001 6.494083 8.653712 17 H 5.164597 4.004636 4.767190 4.899621 6.750699 18 C 7.187993 6.957455 7.713698 7.094555 9.447418 19 H 7.180998 7.649944 8.499142 7.251710 9.793122 20 H 7.447138 6.505735 7.108850 7.204261 9.196782 21 H 8.264102 8.007893 8.713661 8.161695 10.509207 11 12 13 14 15 11 N 0.000000 12 C 1.361456 0.000000 13 C 1.361816 2.343938 0.000000 14 C 2.421490 1.403480 2.766663 0.000000 15 H 2.084138 1.085786 3.307364 2.176427 0.000000 16 C 2.421565 2.766288 1.403611 2.424744 3.851277 17 H 2.084488 3.307234 1.085568 3.851437 4.163734 18 C 2.812049 2.421222 2.421499 1.407965 3.418183 19 H 3.392311 2.158977 3.851436 1.085427 2.508431 20 H 3.392466 3.851059 2.159031 3.420435 4.935483 21 H 3.898520 3.412748 3.412944 2.172211 4.330793 16 17 18 19 20 16 C 0.000000 17 H 2.176487 0.000000 18 C 1.407934 3.418265 0.000000 19 H 3.420497 4.935642 2.179249 0.000000 20 H 1.085421 2.508548 2.179115 4.339197 0.000000 21 H 2.172116 4.330788 1.086471 2.524600 2.524304 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3038214 0.0887882 0.0810717 Leave Link 202 at Wed Jul 30 10:34:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8946642284 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:34:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26043. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:34:37 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:34:48 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:34:59 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223672713 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223672713 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 3.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=6.33D-04 OVMax= 6.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.32D-05 CP: 1.00D+00 E= -2210.08224423219 Delta-E= -0.000007505067 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224423219 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 3.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.104D+01 Coeff: -0.442D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.18D-04 DE=-7.51D-06 OVMax= 1.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 1.08D+00 E= -2210.08224426015 Delta-E= -0.000000027955 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224426015 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.704D+00 0.335D+00 Coeff: -0.393D-01 0.704D+00 0.335D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=7.40D-05 DE=-2.80D-08 OVMax= 5.89D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.08D+00 5.90D-01 E= -2210.08224436015 Delta-E= -0.000000100004 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224436015 IErMin= 4 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.182D+00 0.232D+00 0.599D+00 Coeff: -0.133D-01 0.182D+00 0.232D+00 0.599D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.56D-05 DE=-1.00D-07 OVMax= 7.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.09D+00 5.96D-01 5.61D-01 E= -2210.08224436990 Delta-E= -0.000000009750 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224436990 IErMin= 5 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.269D-01 0.953D-01 0.386D+00 0.495D+00 Coeff: -0.334D-02 0.269D-01 0.953D-01 0.386D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=9.30D-06 DE=-9.75D-09 OVMax= 3.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 1.00D+00 1.09D+00 5.99D-01 6.78D-01 6.74D-01 E= -2210.08224437272 Delta-E= -0.000000002815 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224437272 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03-0.121D-01 0.400D-01 0.213D+00 0.400D+00 0.360D+00 Coeff: -0.360D-03-0.121D-01 0.400D-01 0.213D+00 0.400D+00 0.360D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.02D-06 DE=-2.81D-09 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.09D+00 6.10D-01 6.94D-01 7.36D-01 CP: 5.06D-01 E= -2210.08224437377 Delta-E= -0.000000001057 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224437377 IErMin= 7 ErrMin= 4.56D-07 ErrMax= 4.56D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.155D-01 0.120D-01 0.837D-01 0.220D+00 0.258D+00 Coeff-Com: 0.441D+00 Coeff: 0.409D-03-0.155D-01 0.120D-01 0.837D-01 0.220D+00 0.258D+00 Coeff: 0.441D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.58D-06 DE=-1.06D-09 OVMax= 4.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.09D+00 6.18D-01 6.98D-01 7.39D-01 CP: 5.16D-01 7.50D-01 E= -2210.08224437382 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224437382 IErMin= 8 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 7.18D-12 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.704D-02 0.150D-02 0.155D-01 0.629D-01 0.995D-01 Coeff-Com: 0.237D+00 0.590D+00 Coeff: 0.280D-03-0.704D-02 0.150D-02 0.155D-01 0.629D-01 0.995D-01 Coeff: 0.237D+00 0.590D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=7.13D-07 DE=-5.00D-11 OVMax= 3.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.09D+00 6.20D-01 6.97D-01 7.47D-01 CP: 5.29D-01 7.82D-01 8.99D-01 E= -2210.08224437390 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224437390 IErMin= 9 ErrMin= 7.80D-08 ErrMax= 7.80D-08 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 7.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.239D-02-0.906D-03-0.288D-02 0.542D-02 0.272D-01 Coeff-Com: 0.820D-01 0.449D+00 0.443D+00 Coeff: 0.132D-03-0.239D-02-0.906D-03-0.288D-02 0.542D-02 0.272D-01 Coeff: 0.820D-01 0.449D+00 0.443D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.94D-07 DE=-7.82D-11 OVMax= 1.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.09D+00 6.19D-01 6.98D-01 7.51D-01 CP: 5.48D-01 7.81D-01 9.75D-01 6.68D-01 E= -2210.08224437388 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224437390 IErMin=10 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-04-0.302D-03-0.101D-02-0.584D-02-0.101D-01-0.108D-02 Coeff-Com: 0.157D-01 0.218D+00 0.330D+00 0.454D+00 Coeff: 0.423D-04-0.302D-03-0.101D-02-0.584D-02-0.101D-01-0.108D-02 Coeff: 0.157D-01 0.218D+00 0.330D+00 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=1.46D-07 DE= 2.18D-11 OVMax= 7.29D-07 SCF Done: E(RB+HF-LYP) = -2210.08224437 A.U. after 10 cycles Convg = 0.7674D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055182568D+03 PE=-1.266952215642D+04 EE= 5.295490065246D+03 Leave Link 502 at Wed Jul 30 10:41:25 2008, MaxMem= 1009254400 cpu: 1485.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26043. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 10:41:46 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:41:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 10:44:31 2008, MaxMem= 1009254400 cpu: 571.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.72402756D-02 1.70541494D-02-3.94048735D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000026158 -0.000009295 0.000059561 2 29 0.000049226 0.000039753 0.000006399 3 29 -0.000062317 -0.000000901 -0.000039066 4 29 -0.000011045 -0.000039816 -0.000071393 5 29 0.000025393 0.000025685 0.000009416 6 29 0.000039899 0.000011738 -0.000034016 7 29 -0.000088292 0.000058110 -0.000014156 8 29 0.000005316 -0.000001882 -0.000016884 9 29 0.000023484 -0.000019085 0.000013631 10 29 0.000005294 -0.000026711 0.000111779 11 7 0.000020093 -0.000020719 -0.000000590 12 6 -0.000006863 0.000019436 -0.000016243 13 6 -0.000020518 -0.000024202 -0.000021294 14 6 -0.000002836 -0.000001073 0.000001823 15 1 0.000000916 0.000002281 0.000000596 16 6 -0.000002833 -0.000003715 0.000008731 17 1 -0.000000269 -0.000001620 0.000003795 18 6 0.000004035 -0.000001766 -0.000002138 19 1 -0.000000933 0.000000397 -0.000000653 20 1 -0.000001653 -0.000003975 0.000001046 21 1 -0.000002255 -0.000002640 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111779 RMS 0.000029293 Leave Link 716 at Wed Jul 30 10:44:42 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037819 RMS 0.000008786 Search for a local minimum. Step number 80 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 Trust test= 1.49D+00 RLast= 1.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00147 0.00179 0.00406 0.00655 Eigenvalues --- 0.00791 0.00854 0.01348 0.01853 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02208 0.02347 0.02505 0.02725 0.03153 Eigenvalues --- 0.04050 0.04363 0.04998 0.05487 0.06156 Eigenvalues --- 0.06858 0.07474 0.07878 0.08014 0.08867 Eigenvalues --- 0.09156 0.09552 0.09734 0.10499 0.10924 Eigenvalues --- 0.11458 0.11854 0.15369 0.16001 0.16004 Eigenvalues --- 0.16011 0.16139 0.17899 0.22022 0.22532 Eigenvalues --- 0.24623 0.33178 0.33629 0.33968 0.33973 Eigenvalues --- 0.36435 0.41030 0.43979 0.45448 0.45936 Eigenvalues --- 0.54664 0.634511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.22265666D-07. Quartic linear search produced a step of 0.97638. Iteration 1 RMS(Cart)= 0.00201150 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71683 -0.00002 0.00076 -0.00012 0.00064 4.71747 R2 5.00588 -0.00001 0.00084 0.00006 0.00091 5.00678 R3 7.28252 0.00000 -0.00092 0.00214 0.00121 7.28374 R4 4.76155 0.00001 -0.00137 0.00011 -0.00126 4.76029 R5 3.86857 0.00002 -0.00006 0.00014 0.00009 3.86866 R6 7.53192 -0.00001 -0.00002 -0.00057 -0.00059 7.53133 R7 4.64186 0.00004 -0.00098 0.00069 -0.00028 4.64158 R8 5.18299 0.00001 -0.00081 -0.00048 -0.00128 5.18170 R9 4.71524 -0.00004 0.00042 -0.00076 -0.00034 4.71490 R10 4.72053 -0.00002 0.00034 0.00029 0.00064 4.72117 R11 4.83850 -0.00001 0.00010 -0.00073 -0.00062 4.83788 R12 4.80388 -0.00003 -0.00149 -0.00007 -0.00156 4.80232 R13 4.70706 -0.00001 0.00011 -0.00064 -0.00054 4.70652 R14 4.65853 0.00001 0.00007 0.00005 0.00012 4.65865 R15 4.68370 -0.00002 0.00005 -0.00032 -0.00027 4.68343 R16 4.84725 -0.00001 -0.00052 -0.00037 -0.00089 4.84636 R17 4.76737 0.00001 -0.00096 0.00011 -0.00085 4.76651 R18 4.83064 0.00001 -0.00015 -0.00095 -0.00110 4.82954 R19 4.92710 0.00001 -0.00060 0.00116 0.00056 4.92766 R20 4.57776 0.00003 0.00020 0.00038 0.00058 4.57834 R21 4.63394 -0.00001 -0.00059 -0.00011 -0.00069 4.63324 R22 4.70926 -0.00001 -0.00021 -0.00005 -0.00026 4.70900 R23 4.70568 0.00000 0.00072 0.00038 0.00110 4.70678 R24 4.76271 0.00002 0.00066 0.00025 0.00091 4.76361 R25 4.87741 0.00002 0.00088 0.00092 0.00180 4.87922 R26 2.57278 0.00001 0.00004 -0.00001 0.00004 2.57282 R27 2.57346 0.00002 -0.00004 0.00001 -0.00003 2.57343 R28 2.65219 0.00000 -0.00002 0.00000 -0.00002 2.65217 R29 2.05184 0.00000 -0.00001 0.00000 0.00000 2.05184 R30 2.65244 -0.00001 0.00002 0.00000 0.00001 2.65245 R31 2.05143 0.00000 0.00000 0.00001 0.00000 2.05143 R32 2.66067 0.00000 0.00002 0.00000 0.00001 2.66068 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66061 0.00000 -0.00001 0.00000 -0.00001 2.66060 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38384 0.00000 0.00018 -0.00034 -0.00016 1.38368 A2 2.68489 -0.00001 -0.00184 -0.00030 -0.00214 2.68275 A3 1.03405 0.00000 -0.00002 -0.00010 -0.00012 1.03392 A4 2.33098 -0.00001 0.00001 -0.00016 -0.00015 2.33083 A5 2.17035 0.00001 0.00121 0.00052 0.00173 2.17207 A6 2.55935 0.00001 0.00194 0.00038 0.00232 2.56167 A7 1.36867 0.00000 -0.00009 -0.00001 -0.00010 1.36858 A8 1.01782 0.00000 0.00024 0.00010 0.00034 1.01816 A9 1.76520 0.00001 -0.00015 -0.00014 -0.00029 1.76490 A10 1.62993 0.00000 0.00026 0.00018 0.00044 1.63036 A11 1.45367 0.00000 0.00004 0.00012 0.00016 1.45383 A12 1.07823 0.00000 0.00013 0.00000 0.00014 1.07837 A13 1.69644 0.00001 0.00033 0.00007 0.00040 1.69684 A14 2.24303 0.00000 -0.00002 0.00003 0.00001 2.24304 A15 2.02437 -0.00001 0.00088 -0.00023 0.00065 2.02502 A16 1.74187 0.00000 0.00016 0.00021 0.00037 1.74225 A17 1.07823 -0.00001 0.00031 -0.00006 0.00025 1.07847 A18 1.43605 0.00001 0.00029 0.00015 0.00044 1.43649 A19 2.64486 0.00000 0.00034 -0.00009 0.00025 2.64511 A20 1.96089 0.00000 0.00010 -0.00006 0.00005 1.96094 A21 2.04937 0.00000 -0.00047 -0.00021 -0.00068 2.04869 A22 1.68732 0.00000 -0.00012 -0.00024 -0.00036 1.68697 A23 1.97332 0.00000 0.00015 -0.00015 0.00000 1.97333 A24 2.10116 0.00000 -0.00069 0.00006 -0.00062 2.10054 A25 2.20750 0.00000 -0.00017 0.00045 0.00028 2.20778 A26 1.74323 -0.00001 -0.00026 0.00020 -0.00006 1.74317 A27 1.46455 -0.00001 -0.00005 0.00037 0.00032 1.46487 A28 1.10448 0.00000 -0.00001 -0.00013 -0.00014 1.10434 A29 2.72003 0.00001 -0.00059 0.00038 -0.00021 2.71982 A30 2.06371 -0.00001 -0.00002 -0.00040 -0.00042 2.06329 A31 2.05010 0.00000 0.00005 -0.00050 -0.00045 2.04966 A32 1.70987 0.00000 0.00024 -0.00014 0.00010 1.70996 A33 2.03702 0.00000 0.00014 -0.00003 0.00012 2.03714 A34 1.75961 0.00000 0.00039 -0.00040 -0.00001 1.75960 A35 1.67949 0.00000 0.00017 -0.00027 -0.00009 1.67940 A36 1.71737 0.00000 -0.00020 -0.00003 -0.00024 1.71713 A37 1.07805 0.00000 -0.00013 -0.00013 -0.00026 1.07779 A38 1.43225 0.00000 0.00004 0.00007 0.00011 1.43236 A39 2.09756 0.00000 0.00067 -0.00026 0.00041 2.09797 A40 2.48471 0.00000 0.00047 -0.00001 0.00046 2.48517 A41 2.02717 0.00000 0.00008 -0.00028 -0.00020 2.02697 A42 2.01896 0.00001 0.00009 -0.00001 0.00008 2.01904 A43 1.70421 0.00001 0.00030 -0.00046 -0.00016 1.70406 A44 2.02843 0.00000 0.00001 0.00005 0.00006 2.02849 A45 2.54539 0.00000 -0.00078 0.00001 -0.00077 2.54462 A46 2.01669 0.00000 -0.00002 0.00009 0.00006 2.01675 A47 2.04078 -0.00001 -0.00045 -0.00004 -0.00049 2.04028 A48 1.69551 -0.00001 -0.00014 -0.00027 -0.00042 1.69510 A49 2.10363 0.00002 -0.00063 0.00006 -0.00057 2.10306 A50 2.10618 -0.00001 0.00062 -0.00005 0.00058 2.10676 A51 2.07331 -0.00001 0.00001 -0.00001 0.00000 2.07331 A52 2.13399 0.00000 -0.00001 0.00001 0.00000 2.13399 A53 2.03027 0.00000 -0.00001 0.00000 -0.00001 2.03026 A54 2.11892 0.00000 0.00003 -0.00001 0.00001 2.11893 A55 2.13346 0.00000 0.00000 0.00001 0.00000 2.13347 A56 2.03060 0.00000 0.00001 -0.00001 0.00000 2.03059 A57 2.11913 0.00000 0.00000 0.00000 0.00000 2.11913 A58 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A59 2.09057 0.00000 0.00001 0.00000 0.00001 2.09058 A60 2.11736 0.00000 -0.00001 0.00000 -0.00001 2.11735 A61 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A62 2.09047 0.00000 -0.00001 0.00000 -0.00001 2.09047 A63 2.11719 0.00000 0.00000 0.00000 0.00001 2.11719 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10424 0.00000 -0.00001 0.00000 -0.00001 2.10423 A66 2.10413 0.00000 0.00001 0.00000 0.00001 2.10413 D1 -0.89757 0.00001 -0.00014 -0.00028 -0.00043 -0.89799 D2 0.34658 0.00000 -0.00049 0.00026 -0.00023 0.34634 D3 2.65368 0.00001 0.00099 0.00010 0.00108 2.65476 D4 -2.38537 0.00000 0.00063 0.00065 0.00128 -2.38409 D5 0.30398 -0.00001 0.00066 -0.00167 -0.00101 0.30298 D6 -0.98770 0.00000 0.00044 -0.00052 -0.00009 -0.98779 D7 -2.15408 -0.00003 -0.00203 -0.00209 -0.00412 -2.15820 D8 2.83742 -0.00001 -0.00226 -0.00094 -0.00320 2.83422 D9 -0.65504 -0.00001 0.00062 -0.00012 0.00049 -0.65454 D10 0.39295 -0.00001 0.00040 -0.00013 0.00027 0.39322 D11 2.27217 -0.00002 -0.00094 -0.00053 -0.00147 2.27070 D12 -2.96303 -0.00001 -0.00115 -0.00053 -0.00169 -2.96472 D13 1.42758 0.00001 0.00017 0.00045 0.00062 1.42820 D14 0.10402 0.00001 -0.00090 0.00118 0.00028 0.10431 D15 -2.69724 0.00000 0.00073 0.00013 0.00086 -2.69638 D16 2.26239 0.00000 -0.00034 0.00086 0.00052 2.26291 D17 -1.16334 -0.00001 -0.00329 -0.00146 -0.00475 -1.16810 D18 1.99031 -0.00001 -0.00344 -0.00143 -0.00488 1.98543 D19 -2.92436 -0.00001 -0.00047 -0.00094 -0.00141 -2.92577 D20 0.22929 -0.00001 -0.00062 -0.00091 -0.00153 0.22776 D21 2.47210 -0.00001 -0.00143 -0.00083 -0.00226 2.46984 D22 -0.65743 -0.00001 -0.00159 -0.00080 -0.00238 -0.65981 D23 1.62629 -0.00001 -0.00278 -0.00091 -0.00369 1.62260 D24 -1.50324 -0.00002 -0.00294 -0.00088 -0.00382 -1.50706 D25 -0.52689 0.00000 -0.00092 -0.00026 -0.00118 -0.52807 D26 0.47616 0.00000 -0.00084 -0.00015 -0.00099 0.47516 D27 0.24493 -0.00001 0.00108 -0.00011 0.00097 0.24590 D28 -0.97869 0.00000 0.00048 -0.00005 0.00043 -0.97826 D29 0.01454 0.00000 0.00014 0.00021 0.00035 0.01489 D30 -1.01878 0.00000 -0.00013 0.00013 0.00000 -1.01878 D31 1.52808 0.00000 -0.00056 0.00011 -0.00044 1.52763 D32 0.27647 0.00000 -0.00053 0.00013 -0.00040 0.27607 D33 -0.80648 0.00000 -0.00042 0.00009 -0.00034 -0.80681 D34 0.20184 0.00000 -0.00031 -0.00026 -0.00057 0.20127 D35 0.26512 0.00001 0.00003 0.00038 0.00041 0.26554 D36 1.27344 0.00001 0.00015 0.00003 0.00018 1.27362 D37 1.78114 -0.00001 0.00040 0.00069 0.00109 1.78223 D38 0.61347 0.00000 0.00042 0.00060 0.00101 0.61449 D39 1.13087 0.00000 0.00024 0.00078 0.00101 1.13188 D40 -0.03680 0.00000 0.00025 0.00069 0.00094 -0.03586 D41 -2.02529 0.00000 0.00003 -0.00001 0.00002 -2.02527 D42 0.09457 0.00000 0.00053 0.00034 0.00087 0.09544 D43 -1.29757 0.00000 -0.00019 -0.00002 -0.00021 -1.29779 D44 0.82229 0.00000 0.00031 0.00033 0.00063 0.82293 D45 -0.25465 -0.00001 -0.00015 -0.00040 -0.00055 -0.25520 D46 -1.46023 0.00000 0.00011 -0.00026 -0.00016 -1.46039 D47 0.63753 -0.00001 -0.00044 -0.00068 -0.00112 0.63641 D48 -0.56805 0.00000 -0.00019 -0.00054 -0.00073 -0.56878 D49 0.56224 -0.00001 0.00046 -0.00045 0.00001 0.56225 D50 -0.62381 -0.00001 0.00052 -0.00024 0.00028 -0.62353 D51 -0.26169 -0.00001 -0.00007 -0.00034 -0.00041 -0.26210 D52 -1.44774 -0.00001 -0.00001 -0.00013 -0.00014 -1.44788 D53 -1.17365 0.00002 -0.00138 0.00172 0.00033 -1.17332 D54 0.12450 0.00001 -0.00110 0.00042 -0.00068 0.12382 D55 -0.45122 0.00001 -0.00038 0.00141 0.00102 -0.45020 D56 0.84693 -0.00001 -0.00010 0.00011 0.00001 0.84694 D57 1.95638 0.00000 -0.00060 -0.00002 -0.00062 1.95576 D58 1.24919 0.00000 -0.00046 0.00031 -0.00015 1.24904 D59 0.73624 0.00001 -0.00059 0.00014 -0.00045 0.73579 D60 0.02904 0.00001 -0.00045 0.00047 0.00002 0.02906 D61 0.25812 0.00001 0.00014 0.00043 0.00057 0.25869 D62 1.30946 0.00000 -0.00046 0.00022 -0.00024 1.30922 D63 -0.86217 0.00001 0.00045 0.00014 0.00060 -0.86158 D64 0.18917 0.00000 -0.00015 -0.00007 -0.00022 0.18895 D65 -1.00388 -0.00001 0.00034 -0.00050 -0.00016 -1.00404 D66 -0.18236 -0.00001 -0.00011 -0.00038 -0.00050 -0.18286 D67 0.05417 0.00000 0.00016 -0.00026 -0.00010 0.05407 D68 0.87568 0.00001 -0.00030 -0.00014 -0.00044 0.87525 D69 2.38548 0.00000 -0.00009 0.00038 0.00029 2.38577 D70 0.59680 0.00000 0.00029 -0.00020 0.00008 0.59688 D71 0.59612 0.00000 -0.00019 0.00064 0.00045 0.59657 D72 -1.19256 0.00000 0.00019 0.00006 0.00025 -1.19231 D73 -0.58522 0.00000 0.00005 -0.00062 -0.00056 -0.58578 D74 0.65124 0.00000 0.00000 -0.00086 -0.00086 0.65038 D75 -1.46114 0.00000 0.00025 -0.00049 -0.00024 -1.46138 D76 -0.22468 0.00000 0.00020 -0.00073 -0.00053 -0.22521 D77 -0.87466 0.00000 -0.00010 0.00049 0.00039 -0.87427 D78 0.16965 0.00000 0.00000 0.00016 0.00016 0.16981 D79 0.22283 0.00000 -0.00025 0.00071 0.00046 0.22329 D80 1.26715 0.00000 -0.00015 0.00038 0.00023 1.26737 D81 1.29642 -0.00001 -0.00012 0.00015 0.00004 1.29646 D82 0.20701 -0.00001 -0.00013 0.00004 -0.00009 0.20692 D83 0.22431 -0.00001 -0.00025 0.00071 0.00046 0.22477 D84 -0.86510 -0.00001 -0.00026 0.00059 0.00034 -0.86477 D85 -0.60307 0.00000 0.00003 -0.00054 -0.00051 -0.60358 D86 0.60922 0.00000 0.00043 -0.00082 -0.00039 0.60884 D87 -1.43185 0.00000 -0.00019 -0.00044 -0.00063 -1.43248 D88 -0.21955 0.00000 0.00021 -0.00072 -0.00051 -0.22006 D89 -2.09104 0.00000 0.00046 0.00008 0.00054 -2.09049 D90 0.12041 0.00000 -0.00021 0.00038 0.00017 0.12059 D91 -1.38029 0.00000 0.00076 -0.00016 0.00060 -1.37969 D92 0.83116 0.00000 0.00009 0.00014 0.00023 0.83139 D93 0.44397 0.00000 0.00139 -0.00103 0.00036 0.44433 D94 -0.27874 -0.00001 0.00092 -0.00101 -0.00009 -0.27882 D95 -0.42473 0.00000 0.00054 -0.00026 0.00027 -0.42445 D96 -1.14743 -0.00001 0.00007 -0.00024 -0.00017 -1.14760 D97 -3.12961 0.00000 -0.00015 0.00003 -0.00012 -3.12973 D98 0.01082 0.00000 -0.00016 0.00003 -0.00013 0.01069 D99 0.00015 0.00000 0.00001 0.00000 0.00000 0.00015 D100 3.14058 0.00000 0.00000 0.00000 0.00000 3.14057 D101 3.12952 0.00000 0.00014 -0.00003 0.00011 3.12964 D102 -0.01173 0.00000 0.00012 -0.00003 0.00009 -0.01163 D103 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D104 -3.14147 0.00000 -0.00002 0.00000 -0.00002 -3.14149 D105 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D107 -3.14040 0.00000 0.00001 0.00001 0.00001 -3.14039 D108 0.00115 0.00000 0.00000 0.00000 0.00000 0.00116 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14140 0.00000 0.00002 0.00000 0.00002 3.14142 D112 -0.00039 0.00000 0.00002 0.00000 0.00002 -0.00037 D113 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D114 3.14144 0.00000 0.00000 0.00000 -0.00001 3.14143 D115 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14143 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009278 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-3.454928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:44:56 2008, MaxMem= 1009254400 cpu: 9.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.663959 -0.200058 -0.064891 2 29 0 -0.863731 -0.018848 6.429184 3 29 0 2.292133 0.095372 3.997941 4 29 0 -1.933834 -0.177412 4.224021 5 29 0 0.251464 -1.316723 4.286607 6 29 0 1.450024 -1.308145 2.029420 7 29 0 -0.886561 -0.667761 2.031978 8 29 0 -1.395863 1.710590 2.573833 9 29 0 0.965371 1.094857 2.074709 10 29 0 0.137509 1.231890 4.516519 11 7 0 0.322161 -0.119388 -2.081748 12 6 0 1.363346 -0.101634 -2.958810 13 6 0 -0.947947 -0.068569 -2.570364 14 6 0 1.172189 -0.032644 -4.347488 15 1 0 2.358282 -0.142778 -2.525982 16 6 0 -1.218808 0.001651 -3.945809 17 1 0 -1.747521 -0.084922 -1.836285 18 6 0 -0.141294 0.020023 -4.851841 19 1 0 2.031820 -0.020783 -5.010094 20 1 0 -2.247009 0.040431 -4.291405 21 1 0 -0.320381 0.074048 -5.922087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673806 0.000000 3 Cu 4.386893 3.985407 0.000000 4 Cu 5.014360 2.456217 4.240792 0.000000 5 Cu 4.511388 2.742038 2.498333 2.465254 0.000000 6 Cu 2.496376 5.135530 2.560094 4.188714 2.555682 7 Cu 2.649475 4.444888 3.814640 2.478362 2.607605 8 Cu 3.854389 4.258855 4.270636 2.564582 3.848624 9 Cu 2.519036 4.852567 2.541278 3.826696 3.349309 10 Cu 4.828762 2.495018 2.490582 2.522330 2.561498 11 N 2.047205 8.593743 6.394493 6.697433 6.480321 12 C 2.978858 9.648894 7.021242 7.903809 7.430261 13 C 2.982101 9.000080 7.325820 6.866403 7.072095 14 C 4.315896 10.967307 8.421214 9.118065 8.777482 15 H 2.988474 9.517968 6.528603 7.999125 7.226907 16 C 4.318220 10.381087 8.685543 8.203015 8.465960 17 H 2.994383 8.312847 7.098557 6.063875 6.557673 18 C 4.859194 11.304201 9.178556 9.253295 9.244046 19 H 5.134025 11.800055 9.012544 10.050862 9.553940 20 H 5.137605 10.809625 9.450930 8.523967 9.036953 21 H 5.945654 12.363566 10.258296 10.276672 10.318851 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422751 0.000000 8 Cu 4.184282 2.491897 0.000000 9 Cu 2.451807 2.557010 2.490718 0.000000 10 Cu 3.789476 3.290948 2.520796 2.581970 0.000000 11 N 4.425711 4.322553 5.289127 4.377699 6.737743 12 C 5.132798 5.503684 6.442634 5.189054 7.691651 13 C 5.333369 4.641589 5.461576 5.156651 7.286516 14 C 6.509151 6.733455 7.585410 6.523699 9.013336 15 H 4.789018 5.619573 6.598234 4.963698 7.511215 16 C 6.673948 6.024320 6.742222 6.497105 8.658180 17 H 5.163743 4.005548 4.774586 4.903828 6.756142 18 C 7.186660 6.958120 7.718329 7.096272 9.450530 19 H 7.179870 7.650248 8.500742 7.250958 9.793567 20 H 7.445773 6.506729 7.116556 7.208231 9.202446 21 H 8.262642 8.008620 8.718693 8.163575 10.512600 11 12 13 14 15 11 N 0.000000 12 C 1.361476 0.000000 13 C 1.361801 2.343941 0.000000 14 C 2.421497 1.403470 2.766665 0.000000 15 H 2.084149 1.085785 3.307359 2.176426 0.000000 16 C 2.421561 2.766289 1.403618 2.424745 3.851277 17 H 2.084472 3.307240 1.085568 3.851439 4.163730 18 C 2.812053 2.421221 2.421503 1.407972 3.418188 19 H 3.392324 2.158972 3.851438 1.085427 2.508440 20 H 3.392456 3.851059 2.159033 3.420438 4.935482 21 H 3.898523 3.412743 3.412950 2.172213 4.330794 16 17 18 19 20 16 C 0.000000 17 H 2.176493 0.000000 18 C 1.407930 3.418268 0.000000 19 H 3.420495 4.935645 2.179251 0.000000 20 H 1.085421 2.508548 2.179114 4.339198 0.000000 21 H 2.172116 4.330794 1.086470 2.524594 2.524312 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3038972 0.0887651 0.0810643 Leave Link 202 at Wed Jul 30 10:45:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.8618398140 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:45:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26041. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:45:37 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:45:48 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:46:00 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223129597 DIIS: error= 1.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223129597 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 5.90D-06 BMatP= 5.90D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=9.13D-04 OVMax= 8.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.40D-05 CP: 1.00D+00 E= -2210.08224461920 Delta-E= -0.000013323225 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224461920 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.104D+01 Coeff: -0.421D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=1.36D-04 DE=-1.33D-05 OVMax= 2.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 1.08D+00 E= -2210.08224464319 Delta-E= -0.000000023992 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224464319 IErMin= 3 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 9.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-01 0.713D+00 0.326D+00 Coeff: -0.388D-01 0.713D+00 0.326D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=9.96D-05 DE=-2.40D-08 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.09D+00 5.56D-01 E= -2210.08224485244 Delta-E= -0.000000209248 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224485244 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 9.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.201D+00 0.224D+00 0.590D+00 Coeff: -0.140D-01 0.201D+00 0.224D+00 0.590D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.61D-05 DE=-2.09D-07 OVMax= 9.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.09D+00 5.74D-01 5.72D-01 E= -2210.08224487032 Delta-E= -0.000000017877 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224487032 IErMin= 5 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.311D-01 0.959D-01 0.409D+00 0.468D+00 Coeff: -0.372D-02 0.311D-01 0.959D-01 0.409D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=1.68D-05 DE=-1.79D-08 OVMax= 4.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 1.09D+00 5.71D-01 6.87D-01 6.65D-01 E= -2210.08224487765 Delta-E= -0.000000007335 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224487765 IErMin= 6 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03-0.135D-01 0.365D-01 0.209D+00 0.347D+00 0.422D+00 Coeff: -0.328D-03-0.135D-01 0.365D-01 0.209D+00 0.347D+00 0.422D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=9.41D-06 DE=-7.34D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.09D+00 5.80D-01 7.03D-01 7.25D-01 CP: 5.91D-01 E= -2210.08224487887 Delta-E= -0.000000001216 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224487887 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.158D-01 0.101D-01 0.777D-01 0.180D+00 0.311D+00 Coeff-Com: 0.436D+00 Coeff: 0.408D-03-0.158D-01 0.101D-01 0.777D-01 0.180D+00 0.311D+00 Coeff: 0.436D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=3.35D-06 DE=-1.22D-09 OVMax= 7.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 1.00D+00 1.09D+00 5.90D-01 7.09D-01 7.20D-01 CP: 6.17D-01 6.81D-01 E= -2210.08224487896 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224487896 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.757D-02 0.135D-02 0.184D-01 0.578D-01 0.127D+00 Coeff-Com: 0.246D+00 0.557D+00 Coeff: 0.282D-03-0.757D-02 0.135D-02 0.184D-01 0.578D-01 0.127D+00 Coeff: 0.246D+00 0.557D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=9.10D-07 DE=-9.28D-11 OVMax= 4.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.09D+00 5.91D-01 7.09D-01 7.26D-01 CP: 6.35D-01 7.14D-01 8.98D-01 E= -2210.08224487905 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224487905 IErMin= 9 ErrMin= 9.73D-08 ErrMax= 9.73D-08 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.185D-02-0.131D-02-0.401D-02-0.403D-03 0.184D-01 Coeff-Com: 0.742D-01 0.431D+00 0.484D+00 Coeff: 0.110D-03-0.185D-02-0.131D-02-0.401D-02-0.403D-03 0.184D-01 Coeff: 0.742D-01 0.431D+00 0.484D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=5.64D-07 DE=-9.37D-11 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.09D+00 5.91D-01 7.11D-01 7.32D-01 CP: 6.52D-01 7.31D-01 9.85D-01 6.92D-01 E= -2210.08224487890 Delta-E= 0.000000000154 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224487905 IErMin=10 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04 0.801D-04-0.112D-02-0.615D-02-0.106D-01-0.104D-01 Coeff-Com: 0.923D-02 0.183D+00 0.313D+00 0.523D+00 Coeff: 0.273D-04 0.801D-04-0.112D-02-0.615D-02-0.106D-01-0.104D-01 Coeff: 0.923D-02 0.183D+00 0.313D+00 0.523D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.93D-07 DE= 1.54D-10 OVMax= 1.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.66D-09 CP: 1.00D+00 1.09D+00 5.91D-01 7.11D-01 7.33D-01 CP: 6.53D-01 7.51D-01 1.04D+00 8.02D-01 8.57D-01 E= -2210.08224487900 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -2210.08224487905 IErMin=11 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 7.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.615D-03-0.435D-03-0.346D-02-0.842D-02-0.140D-01 Coeff-Com: -0.156D-01 0.249D-01 0.113D+00 0.387D+00 0.516D+00 Coeff: -0.105D-04 0.615D-03-0.435D-03-0.346D-02-0.842D-02-0.140D-01 Coeff: -0.156D-01 0.249D-01 0.113D+00 0.387D+00 0.516D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=1.03D-07 DE=-9.64D-11 OVMax= 7.31D-07 SCF Done: E(RB+HF-LYP) = -2210.08224488 A.U. after 11 cycles Convg = 0.5546D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054916546D+03 PE=-1.266945651277D+04 EE= 5.295457511528D+03 Leave Link 502 at Wed Jul 30 10:53:03 2008, MaxMem= 1009254400 cpu: 1631.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26041. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 10:53:24 2008, MaxMem= 1009254400 cpu: 41.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:53:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 10:56:08 2008, MaxMem= 1009254400 cpu: 564.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.67757104D-02 1.64510152D-02-3.94062583D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000000066 -0.000031877 0.000053702 2 29 0.000043594 0.000035319 0.000025072 3 29 -0.000039759 -0.000010796 -0.000007352 4 29 -0.000033228 -0.000058801 -0.000065153 5 29 0.000024237 0.000038733 0.000013983 6 29 0.000025753 -0.000006699 -0.000051247 7 29 -0.000064266 0.000042817 -0.000022858 8 29 0.000040205 0.000003286 -0.000012621 9 29 -0.000014562 0.000033340 0.000025532 10 29 0.000015349 -0.000016468 0.000064414 11 7 0.000051626 -0.000011583 -0.000006159 12 6 -0.000020177 0.000020302 -0.000016186 13 6 -0.000022693 -0.000025099 -0.000011236 14 6 -0.000004589 -0.000000946 -0.000002012 15 1 0.000001929 0.000002019 -0.000000132 16 6 -0.000003473 -0.000003861 0.000009464 17 1 -0.000000868 -0.000001395 0.000004165 18 6 0.000006390 -0.000001965 -0.000000251 19 1 -0.000000595 0.000000333 -0.000000627 20 1 -0.000001980 -0.000003940 0.000000554 21 1 -0.000002825 -0.000002720 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065153 RMS 0.000026487 Leave Link 716 at Wed Jul 30 10:56:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046457 RMS 0.000008772 Search for a local minimum. Step number 81 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 Trust test= 1.46D+00 RLast= 1.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00148 0.00159 0.00397 0.00653 Eigenvalues --- 0.00799 0.00824 0.01356 0.01566 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02141 0.02177 Eigenvalues --- 0.02207 0.02230 0.02352 0.02706 0.03146 Eigenvalues --- 0.03699 0.04218 0.05138 0.05572 0.06129 Eigenvalues --- 0.06887 0.07528 0.07875 0.08101 0.08974 Eigenvalues --- 0.09188 0.09528 0.09727 0.10535 0.10922 Eigenvalues --- 0.11462 0.11832 0.15605 0.16001 0.16003 Eigenvalues --- 0.16014 0.16142 0.18250 0.22022 0.22548 Eigenvalues --- 0.24576 0.33178 0.33629 0.33968 0.33975 Eigenvalues --- 0.36432 0.41030 0.43961 0.45450 0.45932 Eigenvalues --- 0.54647 0.634941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39489993D-07. Quartic linear search produced a step of 0.86622. Iteration 1 RMS(Cart)= 0.00190614 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71747 -0.00003 0.00056 -0.00044 0.00012 4.71758 R2 5.00678 -0.00001 0.00078 -0.00022 0.00056 5.00735 R3 7.28374 0.00000 0.00105 0.00222 0.00327 7.28701 R4 4.76029 0.00002 -0.00109 0.00059 -0.00050 4.75978 R5 3.86866 0.00002 0.00008 0.00014 0.00022 3.86887 R6 7.53133 -0.00001 -0.00051 -0.00049 -0.00100 7.53033 R7 4.64158 0.00004 -0.00025 0.00099 0.00075 4.64233 R8 5.18170 0.00001 -0.00111 -0.00016 -0.00128 5.18042 R9 4.71490 -0.00002 -0.00029 -0.00084 -0.00113 4.71377 R10 4.72117 -0.00002 0.00055 0.00008 0.00063 4.72180 R11 4.83788 0.00001 -0.00054 -0.00053 -0.00107 4.83680 R12 4.80232 -0.00001 -0.00135 0.00035 -0.00101 4.80131 R13 4.70652 0.00000 -0.00047 -0.00053 -0.00099 4.70552 R14 4.65865 0.00000 0.00011 0.00000 0.00011 4.65876 R15 4.68343 -0.00001 -0.00024 -0.00028 -0.00051 4.68291 R16 4.84636 0.00000 -0.00077 -0.00007 -0.00085 4.84551 R17 4.76651 0.00002 -0.00074 0.00043 -0.00031 4.76620 R18 4.82954 0.00001 -0.00095 -0.00061 -0.00157 4.82797 R19 4.92766 0.00001 0.00048 0.00115 0.00163 4.92929 R20 4.57834 0.00002 0.00050 0.00032 0.00082 4.57916 R21 4.63324 0.00000 -0.00060 0.00015 -0.00045 4.63280 R22 4.70900 -0.00001 -0.00022 0.00006 -0.00017 4.70884 R23 4.70678 -0.00002 0.00095 0.00002 0.00097 4.70775 R24 4.76361 0.00001 0.00078 0.00002 0.00080 4.76442 R25 4.87922 0.00001 0.00156 0.00053 0.00209 4.88131 R26 2.57282 0.00000 0.00003 -0.00001 0.00002 2.57284 R27 2.57343 0.00002 -0.00002 0.00003 0.00001 2.57344 R28 2.65217 0.00000 -0.00002 0.00001 -0.00001 2.65217 R29 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R30 2.65245 -0.00001 0.00001 -0.00001 0.00000 2.65245 R31 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R32 2.66068 0.00000 0.00001 -0.00001 0.00000 2.66068 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66060 0.00000 -0.00001 0.00001 0.00000 2.66061 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38368 0.00000 -0.00014 -0.00032 -0.00046 1.38321 A2 2.68275 -0.00001 -0.00185 0.00021 -0.00165 2.68111 A3 1.03392 0.00000 -0.00011 -0.00012 -0.00023 1.03369 A4 2.33083 0.00000 -0.00013 -0.00014 -0.00028 2.33055 A5 2.17207 0.00001 0.00150 0.00013 0.00162 2.17370 A6 2.56167 0.00001 0.00201 -0.00018 0.00183 2.56349 A7 1.36858 0.00000 -0.00008 0.00002 -0.00006 1.36851 A8 1.01816 0.00000 0.00029 0.00000 0.00029 1.01845 A9 1.76490 0.00001 -0.00026 -0.00004 -0.00030 1.76461 A10 1.63036 0.00000 0.00038 0.00006 0.00044 1.63080 A11 1.45383 0.00000 0.00013 0.00007 0.00020 1.45403 A12 1.07837 0.00000 0.00012 -0.00005 0.00007 1.07843 A13 1.69684 0.00001 0.00034 0.00000 0.00035 1.69718 A14 2.24304 0.00000 0.00001 0.00001 0.00002 2.24305 A15 2.02502 -0.00001 0.00056 -0.00051 0.00006 2.02508 A16 1.74225 -0.00001 0.00032 0.00011 0.00043 1.74268 A17 1.07847 -0.00001 0.00021 -0.00016 0.00005 1.07852 A18 1.43649 0.00000 0.00038 0.00003 0.00042 1.43691 A19 2.64511 0.00000 0.00022 -0.00013 0.00008 2.64519 A20 1.96094 0.00000 0.00004 -0.00005 -0.00001 1.96093 A21 2.04869 0.00001 -0.00059 0.00000 -0.00059 2.04810 A22 1.68697 0.00000 -0.00031 -0.00017 -0.00048 1.68649 A23 1.97333 0.00000 0.00000 -0.00015 -0.00015 1.97318 A24 2.10054 0.00001 -0.00054 0.00025 -0.00029 2.10025 A25 2.20778 0.00000 0.00024 0.00040 0.00065 2.20842 A26 1.74317 0.00000 -0.00006 0.00019 0.00013 1.74330 A27 1.46487 -0.00001 0.00028 0.00024 0.00052 1.46539 A28 1.10434 0.00000 -0.00012 -0.00016 -0.00028 1.10406 A29 2.71982 0.00001 -0.00018 0.00055 0.00037 2.72019 A30 2.06329 -0.00001 -0.00036 -0.00034 -0.00070 2.06259 A31 2.04966 0.00000 -0.00039 -0.00040 -0.00078 2.04888 A32 1.70996 -0.00001 0.00008 -0.00021 -0.00012 1.70984 A33 2.03714 -0.00001 0.00010 -0.00003 0.00007 2.03721 A34 1.75960 0.00000 -0.00001 -0.00049 -0.00050 1.75909 A35 1.67940 0.00000 -0.00008 -0.00028 -0.00036 1.67904 A36 1.71713 0.00000 -0.00020 0.00001 -0.00019 1.71694 A37 1.07779 0.00000 -0.00022 -0.00010 -0.00033 1.07746 A38 1.43236 0.00001 0.00010 0.00005 0.00014 1.43251 A39 2.09797 -0.00001 0.00035 -0.00044 -0.00009 2.09789 A40 2.48517 0.00000 0.00040 -0.00012 0.00028 2.48545 A41 2.02697 0.00000 -0.00017 -0.00023 -0.00040 2.02657 A42 2.01904 0.00000 0.00007 0.00004 0.00011 2.01915 A43 1.70406 0.00000 -0.00014 -0.00042 -0.00055 1.70350 A44 2.02849 0.00001 0.00005 0.00008 0.00013 2.02862 A45 2.54462 0.00000 -0.00067 0.00023 -0.00044 2.54418 A46 2.01675 0.00000 0.00006 0.00006 0.00012 2.01687 A47 2.04028 -0.00001 -0.00043 0.00007 -0.00036 2.03993 A48 1.69510 -0.00001 -0.00036 -0.00023 -0.00059 1.69451 A49 2.10306 0.00005 -0.00050 0.00030 -0.00019 2.10286 A50 2.10676 -0.00004 0.00050 -0.00028 0.00022 2.10698 A51 2.07331 -0.00001 0.00000 -0.00002 -0.00002 2.07329 A52 2.13399 0.00000 0.00000 0.00001 0.00001 2.13400 A53 2.03026 0.00000 -0.00001 0.00000 -0.00001 2.03025 A54 2.11893 0.00000 0.00001 -0.00001 0.00000 2.11894 A55 2.13347 0.00000 0.00000 0.00001 0.00001 2.13348 A56 2.03059 0.00000 0.00000 -0.00002 -0.00002 2.03057 A57 2.11913 0.00000 0.00000 0.00001 0.00001 2.11914 A58 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A59 2.09058 0.00000 0.00001 -0.00001 0.00000 2.09058 A60 2.11735 0.00000 -0.00001 0.00000 0.00000 2.11734 A61 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A62 2.09047 0.00000 -0.00001 0.00000 0.00000 2.09046 A63 2.11719 0.00000 0.00001 0.00000 0.00000 2.11719 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07481 A65 2.10423 0.00000 0.00000 0.00001 0.00000 2.10423 A66 2.10413 0.00000 0.00001 0.00000 0.00000 2.10414 D1 -0.89799 0.00001 -0.00037 -0.00015 -0.00051 -0.89851 D2 0.34634 0.00000 -0.00020 0.00035 0.00015 0.34649 D3 2.65476 0.00001 0.00094 -0.00013 0.00081 2.65556 D4 -2.38409 0.00000 0.00111 0.00036 0.00146 -2.38263 D5 0.30298 -0.00001 -0.00087 -0.00165 -0.00253 0.30045 D6 -0.98779 0.00000 -0.00008 -0.00060 -0.00067 -0.98847 D7 -2.15820 -0.00002 -0.00357 -0.00127 -0.00484 -2.16304 D8 2.83422 -0.00001 -0.00277 -0.00021 -0.00298 2.83123 D9 -0.65454 -0.00001 0.00043 -0.00032 0.00011 -0.65443 D10 0.39322 -0.00001 0.00024 -0.00026 -0.00002 0.39320 D11 2.27070 -0.00002 -0.00128 -0.00025 -0.00154 2.26916 D12 -2.96472 -0.00001 -0.00147 -0.00019 -0.00167 -2.96639 D13 1.42820 0.00000 0.00054 0.00038 0.00092 1.42912 D14 0.10431 0.00001 0.00024 0.00132 0.00156 0.10587 D15 -2.69638 0.00000 0.00074 -0.00012 0.00062 -2.69576 D16 2.26291 0.00001 0.00045 0.00082 0.00126 2.26417 D17 -1.16810 -0.00001 -0.00412 -0.00050 -0.00461 -1.17271 D18 1.98543 -0.00001 -0.00422 -0.00046 -0.00468 1.98075 D19 -2.92577 -0.00001 -0.00122 -0.00083 -0.00206 -2.92783 D20 0.22776 -0.00001 -0.00133 -0.00079 -0.00212 0.22563 D21 2.46984 -0.00001 -0.00196 -0.00046 -0.00241 2.46743 D22 -0.65981 -0.00001 -0.00206 -0.00042 -0.00248 -0.66229 D23 1.62260 -0.00001 -0.00320 -0.00009 -0.00329 1.61930 D24 -1.50706 -0.00001 -0.00331 -0.00005 -0.00336 -1.51042 D25 -0.52807 0.00001 -0.00102 0.00006 -0.00096 -0.52903 D26 0.47516 0.00001 -0.00086 0.00014 -0.00073 0.47443 D27 0.24590 -0.00001 0.00084 -0.00046 0.00038 0.24628 D28 -0.97826 0.00000 0.00037 -0.00019 0.00018 -0.97809 D29 0.01489 0.00001 0.00030 0.00017 0.00047 0.01536 D30 -1.01878 0.00000 0.00000 0.00016 0.00016 -1.01862 D31 1.52763 0.00000 -0.00038 0.00026 -0.00013 1.52750 D32 0.27607 0.00000 -0.00035 0.00025 -0.00010 0.27597 D33 -0.80681 0.00001 -0.00029 0.00022 -0.00007 -0.80689 D34 0.20127 0.00000 -0.00049 -0.00011 -0.00061 0.20066 D35 0.26554 0.00001 0.00036 0.00034 0.00070 0.26624 D36 1.27362 0.00001 0.00016 0.00001 0.00017 1.27378 D37 1.78223 -0.00001 0.00094 0.00044 0.00138 1.78361 D38 0.61449 0.00000 0.00088 0.00039 0.00127 0.61575 D39 1.13188 0.00000 0.00088 0.00057 0.00145 1.13333 D40 -0.03586 0.00000 0.00081 0.00052 0.00134 -0.03452 D41 -2.02527 0.00000 0.00002 -0.00006 -0.00005 -2.02532 D42 0.09544 -0.00001 0.00075 0.00016 0.00091 0.09635 D43 -1.29779 0.00000 -0.00018 -0.00001 -0.00020 -1.29798 D44 0.82293 0.00000 0.00055 0.00021 0.00076 0.82368 D45 -0.25520 -0.00001 -0.00048 -0.00031 -0.00079 -0.25599 D46 -1.46039 0.00000 -0.00014 -0.00027 -0.00041 -1.46080 D47 0.63641 -0.00001 -0.00097 -0.00046 -0.00143 0.63498 D48 -0.56878 0.00000 -0.00063 -0.00042 -0.00105 -0.56983 D49 0.56225 -0.00001 0.00001 -0.00057 -0.00055 0.56169 D50 -0.62353 -0.00001 0.00024 -0.00044 -0.00019 -0.62372 D51 -0.26210 -0.00001 -0.00035 -0.00030 -0.00066 -0.26276 D52 -1.44788 -0.00001 -0.00012 -0.00017 -0.00029 -1.44817 D53 -1.17332 0.00002 0.00029 0.00194 0.00223 -1.17108 D54 0.12382 0.00001 -0.00059 0.00077 0.00019 0.12401 D55 -0.45020 0.00001 0.00089 0.00134 0.00223 -0.44797 D56 0.84694 0.00000 0.00001 0.00017 0.00018 0.84712 D57 1.95576 0.00000 -0.00054 0.00018 -0.00036 1.95541 D58 1.24904 0.00000 -0.00013 0.00042 0.00030 1.24933 D59 0.73579 0.00001 -0.00039 0.00034 -0.00005 0.73574 D60 0.02906 0.00001 0.00002 0.00059 0.00060 0.02967 D61 0.25869 0.00001 0.00049 0.00034 0.00083 0.25953 D62 1.30922 0.00000 -0.00021 0.00031 0.00010 1.30931 D63 -0.86158 0.00001 0.00052 0.00000 0.00052 -0.86106 D64 0.18895 0.00000 -0.00019 -0.00003 -0.00022 0.18873 D65 -1.00404 -0.00001 -0.00014 -0.00053 -0.00066 -1.00470 D66 -0.18286 0.00000 -0.00043 -0.00032 -0.00075 -0.18362 D67 0.05407 0.00001 -0.00008 -0.00020 -0.00028 0.05379 D68 0.87525 0.00001 -0.00038 0.00001 -0.00037 0.87488 D69 2.38577 0.00000 0.00025 0.00039 0.00063 2.38640 D70 0.59688 0.00000 0.00007 -0.00026 -0.00018 0.59670 D71 0.59657 0.00000 0.00039 0.00062 0.00101 0.59758 D72 -1.19231 0.00000 0.00022 -0.00003 0.00019 -1.19212 D73 -0.58578 0.00000 -0.00049 -0.00058 -0.00107 -0.58685 D74 0.65038 0.00000 -0.00074 -0.00072 -0.00146 0.64892 D75 -1.46138 0.00000 -0.00021 -0.00050 -0.00071 -1.46209 D76 -0.22521 0.00001 -0.00046 -0.00064 -0.00111 -0.22632 D77 -0.87427 -0.00001 0.00034 0.00042 0.00076 -0.87351 D78 0.16981 0.00000 0.00014 0.00014 0.00028 0.17009 D79 0.22329 0.00000 0.00040 0.00065 0.00105 0.22434 D80 1.26737 0.00000 0.00020 0.00037 0.00057 1.26794 D81 1.29646 -0.00001 0.00003 0.00016 0.00019 1.29665 D82 0.20692 -0.00001 -0.00008 0.00005 -0.00003 0.20689 D83 0.22477 0.00000 0.00040 0.00064 0.00104 0.22582 D84 -0.86477 -0.00001 0.00029 0.00054 0.00083 -0.86394 D85 -0.60358 0.00000 -0.00044 -0.00052 -0.00096 -0.60455 D86 0.60884 0.00000 -0.00034 -0.00081 -0.00115 0.60769 D87 -1.43248 0.00000 -0.00055 -0.00035 -0.00090 -1.43338 D88 -0.22006 0.00000 -0.00044 -0.00065 -0.00109 -0.22115 D89 -2.09049 0.00000 0.00047 -0.00004 0.00043 -2.09006 D90 0.12059 0.00001 0.00015 0.00043 0.00058 0.12116 D91 -1.37969 0.00000 0.00052 -0.00037 0.00015 -1.37954 D92 0.83139 0.00000 0.00020 0.00010 0.00030 0.83169 D93 0.44433 -0.00001 0.00031 -0.00131 -0.00100 0.44333 D94 -0.27882 -0.00001 -0.00008 -0.00116 -0.00124 -0.28006 D95 -0.42445 0.00000 0.00024 -0.00037 -0.00014 -0.42459 D96 -1.14760 0.00000 -0.00015 -0.00023 -0.00038 -1.14798 D97 -3.12973 0.00000 -0.00011 0.00004 -0.00007 -3.12980 D98 0.01069 0.00000 -0.00011 0.00004 -0.00007 0.01062 D99 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D100 3.14057 0.00000 0.00000 0.00000 -0.00001 3.14057 D101 3.12964 0.00000 0.00010 -0.00003 0.00006 3.12970 D102 -0.01163 0.00000 0.00008 -0.00003 0.00005 -0.01158 D103 -0.00022 0.00000 -0.00001 0.00000 0.00000 -0.00023 D104 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D105 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D106 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D107 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D108 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14142 0.00000 0.00002 -0.00001 0.00001 3.14142 D112 -0.00037 0.00000 0.00002 -0.00001 0.00001 -0.00035 D113 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D114 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14143 D115 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D116 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D117 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14149 D119 -3.14143 0.00000 0.00001 0.00000 0.00000 -3.14143 D120 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008857 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-3.088833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:56:30 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662917 -0.197798 -0.064965 2 29 0 -0.861795 -0.021108 6.429974 3 29 0 2.292124 0.091713 3.997011 4 29 0 -1.933749 -0.174309 4.224889 5 29 0 0.249381 -1.317992 4.285575 6 29 0 1.446665 -1.308976 2.028651 7 29 0 -0.888973 -0.663521 2.031708 8 29 0 -1.393514 1.714859 2.577474 9 29 0 0.966488 1.094654 2.075504 10 29 0 0.140173 1.230545 4.519072 11 7 0 0.321567 -0.118562 -2.082072 12 6 0 1.363162 -0.099420 -2.958634 13 6 0 -0.948380 -0.070182 -2.571366 14 6 0 1.172586 -0.031428 -4.347437 15 1 0 2.357950 -0.138623 -2.525285 16 6 0 -1.218668 -0.001088 -3.946979 17 1 0 -1.748289 -0.087581 -1.837672 18 6 0 -0.140732 0.018725 -4.852480 19 1 0 2.032530 -0.018387 -5.009616 20 1 0 -2.246762 0.035745 -4.293106 21 1 0 -0.319371 0.071931 -5.922841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673844 0.000000 3 Cu 4.386089 3.984877 0.000000 4 Cu 5.014586 2.456614 4.240365 0.000000 5 Cu 4.511435 2.741362 2.498667 2.465309 0.000000 6 Cu 2.496438 5.134124 2.559526 4.187855 2.554853 7 Cu 2.649773 4.445017 3.814731 2.478090 2.608467 8 Cu 3.856118 4.258880 4.270083 2.564135 3.849013 9 Cu 2.518769 4.852726 2.540745 3.826421 3.349555 10 Cu 4.829785 2.494419 2.490056 2.522165 2.561541 11 N 2.047320 8.594461 6.393947 6.698307 6.480029 12 C 2.978816 9.648965 7.020007 7.904318 7.429939 13 C 2.982383 9.001890 7.326026 6.868106 7.071726 14 C 4.315902 10.967744 8.420115 9.118910 8.777041 15 H 2.988279 9.517207 6.526694 7.999051 7.226672 16 C 4.318459 10.383107 8.685692 8.204924 8.465480 17 H 2.994754 8.315303 7.099339 6.066018 6.557344 18 C 4.859325 11.305542 9.178105 9.254772 9.243541 19 H 5.133965 11.800056 9.011039 10.051456 9.553490 20 H 5.137893 10.812298 9.451489 8.526332 9.036432 21 H 5.945785 12.365069 10.257864 10.278292 10.318291 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423185 0.000000 8 Cu 4.184662 2.491809 0.000000 9 Cu 2.451571 2.556527 2.491232 0.000000 10 Cu 3.789233 3.291445 2.521222 2.583077 0.000000 11 N 4.425039 4.322681 5.292853 4.378727 6.740036 12 C 5.132544 5.503984 6.445104 5.188999 7.692893 13 C 5.332073 4.641538 5.467638 5.159163 7.290484 14 C 6.508590 6.733726 7.588727 6.524164 9.015178 15 H 4.789416 5.619983 6.599017 4.962298 7.511066 16 C 6.672535 6.024302 6.748595 6.499682 8.662412 17 H 5.162169 4.005276 4.782068 4.907203 6.761061 18 C 7.185582 6.958259 7.723377 7.097924 9.453751 19 H 7.179558 7.650596 8.503284 7.250809 9.794730 20 H 7.444077 6.506599 7.124066 7.211481 9.207577 21 H 8.261478 8.008757 8.724010 8.165349 10.516041 11 12 13 14 15 11 N 0.000000 12 C 1.361488 0.000000 13 C 1.361806 2.343941 0.000000 14 C 2.421509 1.403466 2.766664 0.000000 15 H 2.084154 1.085786 3.307359 2.176423 0.000000 16 C 2.421570 2.766287 1.403617 2.424744 3.851276 17 H 2.084464 3.307238 1.085570 3.851439 4.163726 18 C 2.812069 2.421220 2.421504 1.407973 3.418188 19 H 3.392336 2.158968 3.851437 1.085428 2.508437 20 H 3.392461 3.851056 2.159028 3.420439 4.935480 21 H 3.898538 3.412741 3.412951 2.172215 4.330793 16 17 18 19 20 16 C 0.000000 17 H 2.176500 0.000000 18 C 1.407932 3.418275 0.000000 19 H 3.420494 4.935646 2.179251 0.000000 20 H 1.085420 2.508553 2.179117 4.339199 0.000000 21 H 2.172119 4.330803 1.086469 2.524594 2.524318 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039650 0.0887407 0.0810559 Leave Link 202 at Wed Jul 30 10:56:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.7997841599 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:56:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26041. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 10:57:10 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 10:57:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 10:57:32 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223318581 DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223318581 IErMin= 1 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 5.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=9.43D-04 OVMax= 8.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.44D-05 CP: 1.00D+00 E= -2210.08224505186 Delta-E= -0.000011866044 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224505186 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.103D+01 Coeff: -0.348D-01 0.103D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=1.53D-04 DE=-1.19D-05 OVMax= 2.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 1.08D+00 E= -2210.08224495570 Delta-E= 0.000000096155 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224505186 IErMin= 3 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.737D+00 0.301D+00 Coeff: -0.383D-01 0.737D+00 0.301D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.09D-04 DE= 9.62D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.08D+00 5.01D-01 E= -2210.08224527817 Delta-E= -0.000000322466 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224527817 IErMin= 4 ErrMin= 5.78D-06 ErrMax= 5.78D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.227D+00 0.188D+00 0.600D+00 Coeff: -0.150D-01 0.227D+00 0.188D+00 0.600D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=4.00D-05 DE=-3.22D-07 OVMax= 9.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.09D+00 5.25D-01 6.13D-01 E= -2210.08224529396 Delta-E= -0.000000015792 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224529396 IErMin= 5 ErrMin= 4.96D-06 ErrMax= 4.96D-06 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.365D-01 0.751D-01 0.426D+00 0.466D+00 Coeff: -0.407D-02 0.365D-01 0.751D-01 0.426D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.70D-05 DE=-1.58D-08 OVMax= 4.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 1.09D+00 5.15D-01 7.15D-01 6.66D-01 E= -2210.08224530178 Delta-E= -0.000000007823 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224530178 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03-0.139D-01 0.254D-01 0.217D+00 0.338D+00 0.434D+00 Coeff: -0.410D-03-0.139D-01 0.254D-01 0.217D+00 0.338D+00 0.434D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=9.87D-06 DE=-7.82D-09 OVMax= 1.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.09D+00 5.24D-01 7.33D-01 7.27D-01 CP: 6.37D-01 E= -2210.08224530282 Delta-E= -0.000000001038 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224530282 IErMin= 7 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.163D-01 0.560D-02 0.772D-01 0.164D+00 0.317D+00 Coeff-Com: 0.452D+00 Coeff: 0.389D-03-0.163D-01 0.560D-02 0.772D-01 0.164D+00 0.317D+00 Coeff: 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.81D-06 DE=-1.04D-09 OVMax= 8.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 1.09D+00 5.33D-01 7.42D-01 7.21D-01 CP: 6.55D-01 6.54D-01 E= -2210.08224530303 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224530303 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.859D-02 0.464D-03 0.237D-01 0.627D-01 0.142D+00 Coeff-Com: 0.267D+00 0.513D+00 Coeff: 0.286D-03-0.859D-02 0.464D-03 0.237D-01 0.627D-01 0.142D+00 Coeff: 0.267D+00 0.513D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.18D-06 DE=-2.04D-10 OVMax= 3.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.09D+00 5.33D-01 7.43D-01 7.24D-01 CP: 6.73D-01 6.97D-01 8.55D-01 E= -2210.08224530297 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08224530303 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.181D-02-0.119D-02-0.374D-02-0.117D-02 0.128D-01 Coeff-Com: 0.782D-01 0.425D+00 0.491D+00 Coeff: 0.104D-03-0.181D-02-0.119D-02-0.374D-02-0.117D-02 0.128D-01 Coeff: 0.782D-01 0.425D+00 0.491D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=5.98D-07 DE= 5.46D-11 OVMax= 3.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.09D+00 5.33D-01 7.44D-01 7.31D-01 CP: 6.87D-01 7.17D-01 9.69D-01 6.89D-01 E= -2210.08224530291 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08224530303 IErMin=10 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04 0.853D-04-0.923D-03-0.628D-02-0.101D-01-0.137D-01 Coeff-Com: 0.105D-01 0.200D+00 0.326D+00 0.495D+00 Coeff: 0.300D-04 0.853D-04-0.923D-03-0.628D-02-0.101D-01-0.137D-01 Coeff: 0.105D-01 0.200D+00 0.326D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.15D-07 DE= 6.37D-11 OVMax= 1.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.22D-09 CP: 1.00D+00 1.09D+00 5.33D-01 7.45D-01 7.32D-01 CP: 6.89D-01 7.41D-01 1.01D+00 7.93D-01 8.59D-01 E= -2210.08224530293 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2210.08224530303 IErMin=11 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 8.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-05 0.714D-03-0.318D-03-0.407D-02-0.891D-02-0.171D-01 Coeff-Com: -0.170D-01 0.345D-01 0.118D+00 0.401D+00 0.493D+00 Coeff: -0.982D-05 0.714D-03-0.318D-03-0.407D-02-0.891D-02-0.171D-01 Coeff: -0.170D-01 0.345D-01 0.118D+00 0.401D+00 0.493D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.22D-07 DE=-1.91D-11 OVMax= 8.62D-07 SCF Done: E(RB+HF-LYP) = -2210.08224530 A.U. after 11 cycles Convg = 0.6648D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054674412D+03 PE=-1.266933256116D+04 EE= 5.295395857287D+03 Leave Link 502 at Wed Jul 30 11:04:29 2008, MaxMem= 1009254400 cpu: 1608.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26041. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 11:04:53 2008, MaxMem= 1009254400 cpu: 43.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 11:05:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 11:07:39 2008, MaxMem= 1009254400 cpu: 574.3 (Enter /share/apps//g03/l716.exe) Dipole = 3.62970555D-02 1.59678157D-02-3.94076196D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000023196 -0.000040287 0.000039258 2 29 0.000021823 0.000021405 0.000029351 3 29 -0.000008414 -0.000021580 0.000019937 4 29 -0.000036718 -0.000068984 -0.000033079 5 29 0.000015810 0.000048500 0.000015755 6 29 0.000005952 -0.000026063 -0.000068198 7 29 -0.000026390 0.000017660 -0.000023335 8 29 0.000071009 0.000009430 -0.000006619 9 29 -0.000044899 0.000071781 0.000036071 10 29 0.000012108 0.000009408 0.000005911 11 7 0.000062361 -0.000002556 -0.000012613 12 6 -0.000025650 0.000020467 -0.000009843 13 6 -0.000015740 -0.000026258 0.000004142 14 6 -0.000004882 -0.000001023 -0.000004800 15 1 0.000001876 0.000001911 -0.000000895 16 6 -0.000003189 -0.000003853 0.000006038 17 1 -0.000001424 -0.000001374 0.000002949 18 6 0.000005068 -0.000002080 0.000001789 19 1 -0.000000605 0.000000219 -0.000000672 20 1 -0.000002040 -0.000003933 0.000000154 21 1 -0.000002861 -0.000002792 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071781 RMS 0.000026338 Leave Link 716 at Wed Jul 30 11:07:51 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055527 RMS 0.000008894 Search for a local minimum. Step number 82 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 Trust test= 1.37D+00 RLast= 1.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00142 0.00148 0.00391 0.00656 Eigenvalues --- 0.00791 0.00835 0.01271 0.01390 0.02057 Eigenvalues --- 0.02064 0.02097 0.02115 0.02133 0.02143 Eigenvalues --- 0.02177 0.02209 0.02352 0.02698 0.03141 Eigenvalues --- 0.03436 0.04181 0.05212 0.05635 0.06120 Eigenvalues --- 0.06915 0.07558 0.07875 0.08210 0.09100 Eigenvalues --- 0.09183 0.09507 0.09706 0.10573 0.10941 Eigenvalues --- 0.11502 0.11829 0.15574 0.16001 0.16003 Eigenvalues --- 0.16021 0.16143 0.18265 0.22021 0.22557 Eigenvalues --- 0.24525 0.33178 0.33628 0.33968 0.33973 Eigenvalues --- 0.36420 0.41029 0.43966 0.45450 0.45925 Eigenvalues --- 0.54617 0.635981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13603818D-07. Quartic linear search produced a step of 0.60693. Iteration 1 RMS(Cart)= 0.00116354 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71758 -0.00002 0.00007 -0.00030 -0.00023 4.71736 R2 5.00735 -0.00001 0.00034 -0.00034 0.00000 5.00734 R3 7.28701 0.00000 0.00198 0.00073 0.00271 7.28972 R4 4.75978 0.00003 -0.00031 0.00056 0.00025 4.76004 R5 3.86887 0.00001 0.00013 0.00009 0.00022 3.86909 R6 7.53033 0.00000 -0.00061 -0.00012 -0.00072 7.52960 R7 4.64233 0.00003 0.00046 0.00068 0.00113 4.64346 R8 5.18042 0.00001 -0.00078 -0.00008 -0.00085 5.17957 R9 4.71377 0.00000 -0.00069 -0.00034 -0.00103 4.71274 R10 4.72180 -0.00002 0.00038 -0.00003 0.00035 4.72215 R11 4.83680 0.00002 -0.00065 -0.00004 -0.00069 4.83611 R12 4.80131 0.00001 -0.00061 0.00043 -0.00018 4.80113 R13 4.70552 0.00000 -0.00060 -0.00012 -0.00072 4.70480 R14 4.65876 0.00000 0.00006 0.00000 0.00006 4.65882 R15 4.68291 0.00000 -0.00031 -0.00010 -0.00042 4.68250 R16 4.84551 0.00001 -0.00051 0.00017 -0.00035 4.84517 R17 4.76620 0.00002 -0.00019 0.00044 0.00025 4.76645 R18 4.82797 0.00002 -0.00095 -0.00001 -0.00096 4.82701 R19 4.92929 0.00000 0.00099 0.00056 0.00154 4.93083 R20 4.57916 0.00000 0.00050 0.00015 0.00065 4.57980 R21 4.63280 0.00002 -0.00027 0.00029 0.00002 4.63282 R22 4.70884 0.00000 -0.00010 0.00011 0.00001 4.70885 R23 4.70775 -0.00003 0.00059 -0.00032 0.00027 4.70802 R24 4.76442 -0.00001 0.00049 -0.00010 0.00038 4.76480 R25 4.88131 -0.00001 0.00127 -0.00004 0.00123 4.88254 R26 2.57284 -0.00001 0.00001 -0.00003 -0.00002 2.57282 R27 2.57344 0.00001 0.00000 0.00001 0.00002 2.57346 R28 2.65217 0.00000 -0.00001 0.00001 0.00001 2.65217 R29 2.05184 0.00000 0.00000 0.00001 0.00001 2.05185 R30 2.65245 0.00000 0.00000 -0.00001 -0.00001 2.65244 R31 2.05143 0.00000 0.00000 0.00001 0.00001 2.05144 R32 2.66068 0.00000 0.00000 -0.00001 -0.00001 2.66067 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66061 0.00000 0.00000 0.00000 0.00001 2.66061 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38321 0.00000 -0.00028 -0.00010 -0.00038 1.38283 A2 2.68111 -0.00001 -0.00100 0.00022 -0.00078 2.68033 A3 1.03369 0.00000 -0.00014 -0.00002 -0.00016 1.03353 A4 2.33055 0.00000 -0.00017 -0.00010 -0.00027 2.33028 A5 2.17370 0.00001 0.00098 -0.00008 0.00091 2.17460 A6 2.56349 0.00000 0.00111 -0.00024 0.00087 2.56436 A7 1.36851 0.00000 -0.00004 0.00005 0.00001 1.36852 A8 1.01845 0.00000 0.00018 -0.00006 0.00012 1.01857 A9 1.76461 0.00001 -0.00018 0.00000 -0.00018 1.76443 A10 1.63080 0.00000 0.00027 -0.00005 0.00021 1.63101 A11 1.45403 0.00000 0.00012 -0.00002 0.00010 1.45414 A12 1.07843 0.00000 0.00004 -0.00009 -0.00005 1.07838 A13 1.69718 0.00000 0.00021 -0.00007 0.00014 1.69732 A14 2.24305 0.00000 0.00001 -0.00003 -0.00002 2.24303 A15 2.02508 -0.00001 0.00003 -0.00037 -0.00033 2.02475 A16 1.74268 -0.00001 0.00026 -0.00005 0.00021 1.74289 A17 1.07852 -0.00001 0.00003 -0.00017 -0.00014 1.07838 A18 1.43691 0.00000 0.00025 -0.00003 0.00022 1.43713 A19 2.64519 0.00001 0.00005 -0.00002 0.00003 2.64522 A20 1.96093 0.00001 0.00000 0.00002 0.00002 1.96094 A21 2.04810 0.00001 -0.00036 0.00016 -0.00019 2.04791 A22 1.68649 0.00001 -0.00029 0.00000 -0.00029 1.68620 A23 1.97318 0.00000 -0.00009 -0.00008 -0.00018 1.97300 A24 2.10025 0.00001 -0.00018 0.00020 0.00003 2.10028 A25 2.20842 0.00000 0.00039 0.00010 0.00049 2.20891 A26 1.74330 0.00000 0.00008 0.00010 0.00018 1.74348 A27 1.46539 -0.00001 0.00032 0.00001 0.00032 1.46571 A28 1.10406 0.00000 -0.00017 -0.00006 -0.00023 1.10383 A29 2.72019 0.00001 0.00023 0.00029 0.00052 2.72071 A30 2.06259 0.00000 -0.00043 -0.00010 -0.00052 2.06207 A31 2.04888 0.00000 -0.00047 -0.00011 -0.00059 2.04829 A32 1.70984 -0.00001 -0.00008 -0.00017 -0.00024 1.70960 A33 2.03721 -0.00001 0.00004 -0.00008 -0.00004 2.03717 A34 1.75909 0.00000 -0.00031 -0.00024 -0.00055 1.75855 A35 1.67904 0.00001 -0.00022 -0.00008 -0.00030 1.67874 A36 1.71694 0.00000 -0.00012 0.00006 -0.00006 1.71689 A37 1.07746 0.00001 -0.00020 0.00003 -0.00017 1.07728 A38 1.43251 0.00001 0.00009 0.00003 0.00011 1.43262 A39 2.09789 -0.00001 -0.00005 -0.00028 -0.00033 2.09755 A40 2.48545 0.00000 0.00017 -0.00015 0.00001 2.48546 A41 2.02657 0.00000 -0.00024 -0.00003 -0.00028 2.02629 A42 2.01915 0.00000 0.00007 0.00003 0.00009 2.01924 A43 1.70350 0.00000 -0.00034 -0.00017 -0.00050 1.70300 A44 2.02862 0.00001 0.00008 0.00007 0.00015 2.02876 A45 2.54418 0.00000 -0.00027 0.00021 -0.00006 2.54413 A46 2.01687 -0.00001 0.00007 0.00004 0.00011 2.01698 A47 2.03993 0.00000 -0.00022 0.00008 -0.00014 2.03979 A48 1.69451 0.00000 -0.00036 -0.00007 -0.00042 1.69409 A49 2.10286 0.00006 -0.00012 0.00035 0.00023 2.10309 A50 2.10698 -0.00005 0.00013 -0.00034 -0.00021 2.10677 A51 2.07329 0.00000 -0.00001 -0.00001 -0.00002 2.07327 A52 2.13400 0.00000 0.00001 0.00001 0.00002 2.13401 A53 2.03025 0.00000 -0.00001 0.00001 0.00001 2.03026 A54 2.11894 0.00000 0.00000 -0.00002 -0.00002 2.11891 A55 2.13348 0.00000 0.00001 0.00001 0.00001 2.13349 A56 2.03057 0.00000 -0.00001 0.00000 -0.00001 2.03056 A57 2.11914 0.00000 0.00001 -0.00001 0.00000 2.11914 A58 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A59 2.09058 0.00000 0.00000 0.00000 0.00000 2.09057 A60 2.11734 0.00000 0.00000 0.00001 0.00001 2.11735 A61 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 A62 2.09046 0.00000 0.00000 0.00001 0.00000 2.09046 A63 2.11719 0.00000 0.00000 0.00000 0.00000 2.11720 A64 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10414 0.00000 0.00000 0.00000 0.00000 2.10413 D1 -0.89851 0.00001 -0.00031 0.00004 -0.00028 -0.89878 D2 0.34649 0.00000 0.00009 0.00019 0.00028 0.34677 D3 2.65556 0.00001 0.00049 -0.00006 0.00042 2.65599 D4 -2.38263 0.00000 0.00089 0.00009 0.00098 -2.38165 D5 0.30045 -0.00001 -0.00153 -0.00059 -0.00213 0.29832 D6 -0.98847 0.00000 -0.00041 -0.00022 -0.00063 -0.98909 D7 -2.16304 -0.00001 -0.00294 -0.00022 -0.00315 -2.16620 D8 2.83123 0.00000 -0.00181 0.00016 -0.00165 2.82958 D9 -0.65443 -0.00001 0.00007 -0.00029 -0.00022 -0.65465 D10 0.39320 -0.00001 -0.00001 -0.00021 -0.00022 0.39298 D11 2.26916 -0.00001 -0.00093 -0.00013 -0.00106 2.26810 D12 -2.96639 -0.00001 -0.00101 -0.00005 -0.00106 -2.96745 D13 1.42912 0.00000 0.00056 0.00010 0.00066 1.42978 D14 0.10587 0.00001 0.00095 0.00059 0.00154 0.10741 D15 -2.69576 0.00000 0.00038 -0.00019 0.00019 -2.69557 D16 2.26417 0.00001 0.00077 0.00031 0.00107 2.26524 D17 -1.17271 -0.00001 -0.00280 -0.00007 -0.00287 -1.17558 D18 1.98075 -0.00001 -0.00284 -0.00007 -0.00291 1.97784 D19 -2.92783 -0.00001 -0.00125 -0.00043 -0.00168 -2.92950 D20 0.22563 -0.00001 -0.00129 -0.00043 -0.00172 0.22392 D21 2.46743 -0.00001 -0.00146 -0.00024 -0.00170 2.46573 D22 -0.66229 -0.00002 -0.00151 -0.00023 -0.00174 -0.66403 D23 1.61930 -0.00001 -0.00200 0.00008 -0.00192 1.61738 D24 -1.51042 -0.00001 -0.00204 0.00008 -0.00196 -1.51238 D25 -0.52903 0.00001 -0.00058 0.00017 -0.00041 -0.52944 D26 0.47443 0.00001 -0.00044 0.00019 -0.00025 0.47418 D27 0.24628 -0.00001 0.00023 -0.00033 -0.00010 0.24618 D28 -0.97809 0.00000 0.00011 -0.00010 0.00001 -0.97807 D29 0.01536 0.00000 0.00028 0.00003 0.00031 0.01567 D30 -1.01862 0.00000 0.00010 0.00003 0.00013 -1.01849 D31 1.52750 0.00000 -0.00008 0.00017 0.00009 1.52759 D32 0.27597 0.00000 -0.00006 0.00017 0.00011 0.27608 D33 -0.80689 0.00001 -0.00004 0.00022 0.00018 -0.80671 D34 0.20066 0.00001 -0.00037 0.00008 -0.00029 0.20037 D35 0.26624 0.00000 0.00043 0.00016 0.00058 0.26682 D36 1.27378 0.00001 0.00010 0.00002 0.00012 1.27390 D37 1.78361 -0.00001 0.00084 0.00003 0.00086 1.78447 D38 0.61575 0.00000 0.00077 0.00006 0.00083 0.61658 D39 1.13333 -0.00001 0.00088 0.00010 0.00098 1.13431 D40 -0.03452 0.00000 0.00081 0.00013 0.00094 -0.03358 D41 -2.02532 0.00000 -0.00003 0.00000 -0.00003 -2.02535 D42 0.09635 -0.00001 0.00055 -0.00003 0.00052 0.09687 D43 -1.29798 0.00000 -0.00012 0.00001 -0.00011 -1.29809 D44 0.82368 0.00000 0.00046 -0.00002 0.00044 0.82413 D45 -0.25599 0.00000 -0.00048 -0.00011 -0.00059 -0.25659 D46 -1.46080 0.00000 -0.00025 -0.00015 -0.00040 -1.46120 D47 0.63498 0.00000 -0.00087 -0.00010 -0.00097 0.63400 D48 -0.56983 0.00000 -0.00064 -0.00014 -0.00078 -0.57061 D49 0.56169 -0.00001 -0.00034 -0.00034 -0.00068 0.56101 D50 -0.62372 -0.00002 -0.00012 -0.00035 -0.00046 -0.62418 D51 -0.26276 0.00000 -0.00040 -0.00014 -0.00053 -0.26329 D52 -1.44817 -0.00001 -0.00018 -0.00014 -0.00032 -1.44849 D53 -1.17108 0.00001 0.00136 0.00081 0.00217 -1.16892 D54 0.12401 0.00001 0.00011 0.00044 0.00055 0.12456 D55 -0.44797 0.00000 0.00135 0.00043 0.00178 -0.44619 D56 0.84712 0.00000 0.00011 0.00006 0.00017 0.84729 D57 1.95541 0.00001 -0.00022 0.00017 -0.00005 1.95536 D58 1.24933 0.00000 0.00018 0.00017 0.00035 1.24969 D59 0.73574 0.00001 -0.00003 0.00032 0.00029 0.73603 D60 0.02967 0.00001 0.00037 0.00033 0.00070 0.03037 D61 0.25953 0.00000 0.00051 0.00012 0.00063 0.26015 D62 1.30931 0.00000 0.00006 0.00022 0.00028 1.30959 D63 -0.86106 0.00000 0.00032 -0.00005 0.00026 -0.86080 D64 0.18873 0.00000 -0.00013 0.00004 -0.00009 0.18864 D65 -1.00470 0.00000 -0.00040 -0.00021 -0.00062 -1.00532 D66 -0.18362 0.00000 -0.00046 -0.00008 -0.00053 -0.18415 D67 0.05379 0.00001 -0.00017 0.00001 -0.00016 0.05363 D68 0.87488 0.00001 -0.00022 0.00014 -0.00008 0.87480 D69 2.38640 0.00000 0.00038 0.00016 0.00054 2.38694 D70 0.59670 0.00001 -0.00011 -0.00005 -0.00016 0.59654 D71 0.59758 0.00000 0.00061 0.00016 0.00077 0.59835 D72 -1.19212 0.00000 0.00012 -0.00004 0.00007 -1.19205 D73 -0.58685 0.00000 -0.00065 -0.00020 -0.00084 -0.58769 D74 0.64892 0.00000 -0.00089 -0.00022 -0.00110 0.64782 D75 -1.46209 0.00000 -0.00043 -0.00017 -0.00060 -1.46269 D76 -0.22632 0.00001 -0.00067 -0.00019 -0.00087 -0.22719 D77 -0.87351 -0.00001 0.00046 0.00010 0.00056 -0.87296 D78 0.17009 0.00000 0.00017 0.00003 0.00020 0.17029 D79 0.22434 0.00000 0.00063 0.00022 0.00086 0.22520 D80 1.26794 0.00000 0.00034 0.00016 0.00050 1.26844 D81 1.29665 0.00000 0.00011 0.00003 0.00015 1.29679 D82 0.20689 -0.00001 -0.00002 -0.00001 -0.00002 0.20687 D83 0.22582 0.00000 0.00063 0.00021 0.00085 0.22666 D84 -0.86394 -0.00001 0.00050 0.00017 0.00068 -0.86326 D85 -0.60455 0.00000 -0.00058 -0.00020 -0.00079 -0.60533 D86 0.60769 0.00000 -0.00070 -0.00032 -0.00102 0.60667 D87 -1.43338 0.00000 -0.00055 -0.00009 -0.00064 -1.43402 D88 -0.22115 0.00000 -0.00066 -0.00021 -0.00087 -0.22202 D89 -2.09006 0.00001 0.00026 -0.00004 0.00023 -2.08984 D90 0.12116 0.00000 0.00035 0.00024 0.00059 0.12175 D91 -1.37954 0.00000 0.00009 -0.00020 -0.00011 -1.37965 D92 0.83169 0.00000 0.00018 0.00008 0.00026 0.83195 D93 0.44333 -0.00001 -0.00060 -0.00067 -0.00127 0.44206 D94 -0.28006 -0.00001 -0.00075 -0.00056 -0.00131 -0.28138 D95 -0.42459 0.00000 -0.00008 -0.00021 -0.00029 -0.42488 D96 -1.14798 0.00000 -0.00023 -0.00010 -0.00033 -1.14832 D97 -3.12980 0.00000 -0.00004 0.00000 -0.00004 -3.12984 D98 0.01062 0.00000 -0.00004 0.00000 -0.00004 0.01057 D99 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14056 D101 3.12970 0.00000 0.00004 0.00001 0.00004 3.12974 D102 -0.01158 0.00000 0.00003 0.00001 0.00004 -0.01154 D103 -0.00023 0.00000 0.00000 0.00001 0.00000 -0.00022 D104 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D105 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 -3.14038 0.00000 0.00001 0.00000 0.00000 -3.14037 D108 0.00116 0.00000 0.00000 0.00000 0.00000 0.00115 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14142 0.00000 0.00001 -0.00001 0.00000 3.14142 D112 -0.00035 0.00000 0.00001 0.00000 0.00000 -0.00035 D113 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00005 D114 3.14143 0.00000 0.00000 0.00000 0.00000 3.14142 D115 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D116 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005526 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.761915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 11:08:04 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662651 -0.196727 -0.064990 2 29 0 -0.861005 -0.022368 6.430333 3 29 0 2.291996 0.089347 3.996756 4 29 0 -1.934058 -0.172541 4.224905 5 29 0 0.247830 -1.318696 4.284964 6 29 0 1.444601 -1.309431 2.028345 7 29 0 -0.890474 -0.660665 2.031163 8 29 0 -1.391894 1.717745 2.579693 9 29 0 0.967174 1.094738 2.076096 10 29 0 0.141666 1.229550 4.520684 11 7 0 0.321712 -0.118209 -2.082313 12 6 0 1.363303 -0.098099 -2.958846 13 6 0 -0.948274 -0.071324 -2.571680 14 6 0 1.172710 -0.030605 -4.347676 15 1 0 2.358127 -0.136115 -2.525466 16 6 0 -1.218589 -0.002812 -3.947312 17 1 0 -1.748191 -0.089453 -1.838007 18 6 0 -0.140637 0.018001 -4.852779 19 1 0 2.032670 -0.016749 -5.009818 20 1 0 -2.246710 0.032820 -4.293485 21 1 0 -0.319298 0.070791 -5.923160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673915 0.000000 3 Cu 4.385702 3.984493 0.000000 4 Cu 5.014647 2.457215 4.240302 0.000000 5 Cu 4.511429 2.740910 2.498852 2.465342 0.000000 6 Cu 2.496319 5.133210 2.559160 4.187210 2.554345 7 Cu 2.649773 4.445333 3.814995 2.477870 2.609283 8 Cu 3.857552 4.258786 4.269752 2.563951 3.849236 9 Cu 2.518902 4.852787 2.540649 3.826294 3.349809 10 Cu 4.830539 2.493873 2.489675 2.522295 2.561327 11 N 2.047436 8.594949 6.393761 6.698691 6.479880 12 C 2.979100 9.649350 7.019829 7.904708 7.430136 13 C 2.982331 9.002569 7.325948 6.868449 7.071080 14 C 4.316150 10.968205 8.420019 9.119282 8.777075 15 H 2.988688 9.517462 6.526453 7.999481 7.227296 16 C 4.318459 10.383822 8.685673 8.205233 8.464769 17 H 2.994538 8.316071 7.099263 6.066330 6.556365 18 C 4.859455 11.306156 9.178075 9.255108 9.243160 19 H 5.134264 11.800442 9.010931 10.051831 9.553727 20 H 5.137825 10.813116 9.451515 8.526599 9.035436 21 H 5.945918 12.365714 10.257871 10.278613 10.317853 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423526 0.000000 8 Cu 4.184911 2.491815 0.000000 9 Cu 2.451580 2.556231 2.491375 0.000000 10 Cu 3.788908 3.291799 2.521425 2.583728 0.000000 11 N 4.424635 4.322539 5.295420 4.379524 6.741546 12 C 5.132836 5.504196 6.447000 5.189452 7.694051 13 C 5.330946 4.640779 5.471217 5.160472 7.292590 14 C 6.508683 6.733742 7.590939 6.524836 9.016587 15 H 4.790448 5.620626 6.600160 4.962270 7.511723 16 C 6.671455 6.023504 6.752196 6.501048 8.664639 17 H 5.160518 4.004053 4.786333 4.908739 6.763452 18 C 7.185048 6.957837 7.726346 7.099008 9.455652 19 H 7.180013 7.650805 8.505104 7.251266 9.795899 20 H 7.442644 6.505495 7.128132 7.213063 9.210107 21 H 8.260918 8.008278 8.727051 8.166491 10.518036 11 12 13 14 15 11 N 0.000000 12 C 1.361479 0.000000 13 C 1.361816 2.343928 0.000000 14 C 2.421516 1.403470 2.766657 0.000000 15 H 2.084153 1.085790 3.307359 2.176417 0.000000 16 C 2.421583 2.766281 1.403612 2.424742 3.851274 17 H 2.084469 3.307227 1.085575 3.851437 4.163728 18 C 2.812081 2.421218 2.421501 1.407968 3.418181 19 H 3.392338 2.158972 3.851431 1.085428 2.508421 20 H 3.392475 3.851051 2.159026 3.420438 4.935480 21 H 3.898553 3.412745 3.412949 2.172215 4.330789 16 17 18 19 20 16 C 0.000000 17 H 2.176500 0.000000 18 C 1.407935 3.418278 0.000000 19 H 3.420496 4.935644 2.179251 0.000000 20 H 1.085421 2.508554 2.179122 4.339203 0.000000 21 H 2.172122 4.330806 1.086472 2.524601 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039893 0.0887267 0.0810511 Leave Link 202 at Wed Jul 30 11:08:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.7359494364 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 11:08:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 11:08:44 2008, MaxMem= 1009254400 cpu: 26.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:08:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 11:09:07 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08224094187 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08224094187 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.99D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=6.17D-04 OVMax= 5.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 E= -2210.08224545587 Delta-E= -0.000004513995 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224545587 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.103D+01 Coeff: -0.280D-01 0.103D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=1.14D-04 DE=-4.51D-06 OVMax= 1.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 1.07D+00 E= -2210.08224535624 Delta-E= 0.000000099626 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224545587 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.754D+00 0.285D+00 Coeff: -0.383D-01 0.754D+00 0.285D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=8.37D-05 DE= 9.96D-08 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.08D+00 4.62D-01 E= -2210.08224555036 Delta-E= -0.000000194115 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224555036 IErMin= 4 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.232D+00 0.160D+00 0.624D+00 Coeff: -0.151D-01 0.232D+00 0.160D+00 0.624D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.75D-05 DE=-1.94D-07 OVMax= 5.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.42D-07 CP: 1.00D+00 1.08D+00 4.80D-01 6.39D-01 E= -2210.08224555614 Delta-E= -0.000000005784 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224555614 IErMin= 5 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.453D-01 0.624D-01 0.439D+00 0.458D+00 Coeff: -0.458D-02 0.453D-01 0.624D-01 0.439D+00 0.458D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=9.43D-06 DE=-5.78D-09 OVMax= 2.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.08D+00 4.68D-01 7.37D-01 6.87D-01 E= -2210.08224555907 Delta-E= -0.000000002925 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224555907 IErMin= 6 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03-0.136D-01 0.179D-01 0.221D+00 0.345D+00 0.430D+00 Coeff: -0.477D-03-0.136D-01 0.179D-01 0.221D+00 0.345D+00 0.430D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=4.77D-06 DE=-2.92D-09 OVMax= 6.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.08D+00 4.77D-01 7.57D-01 7.41D-01 CP: 6.24D-01 E= -2210.08224555954 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224555954 IErMin= 7 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 7.41D-11 BMatP= 5.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.169D-01 0.322D-02 0.798D-01 0.168D+00 0.300D+00 Coeff-Com: 0.466D+00 Coeff: 0.375D-03-0.169D-01 0.322D-02 0.798D-01 0.168D+00 0.300D+00 Coeff: 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.42D-06 DE=-4.67D-10 OVMax= 5.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.08D+00 4.85D-01 7.65D-01 7.36D-01 CP: 6.42D-01 6.89D-01 E= -2210.08224555957 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224555957 IErMin= 8 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 7.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.768D-02-0.398D-03 0.199D-01 0.540D-01 0.113D+00 Coeff-Com: 0.238D+00 0.583D+00 Coeff: 0.251D-03-0.768D-02-0.398D-03 0.199D-01 0.540D-01 0.113D+00 Coeff: 0.238D+00 0.583D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=4.90D-07 DE=-3.00D-11 OVMax= 2.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.08D+00 4.86D-01 7.68D-01 7.40D-01 CP: 6.55D-01 7.30D-01 8.86D-01 E= -2210.08224555957 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08224555957 IErMin= 8 ErrMin= 5.61D-08 ErrMax= 6.43D-08 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.189D-02-0.104D-02-0.349D-02-0.676D-03 0.102D-01 Coeff-Com: 0.775D-01 0.518D+00 0.401D+00 Coeff: 0.105D-03-0.189D-02-0.104D-02-0.349D-02-0.676D-03 0.102D-01 Coeff: 0.775D-01 0.518D+00 0.401D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.71D-07 DE= 9.09D-13 OVMax= 1.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 4.85D-01 7.68D-01 7.46D-01 CP: 6.68D-01 7.43D-01 9.99D-01 6.43D-01 E= -2210.08224555950 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08224555957 IErMin=10 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04 0.327D-03-0.560D-03-0.572D-02-0.103D-01-0.171D-01 Coeff-Com: -0.175D-02 0.193D+00 0.231D+00 0.611D+00 Coeff: 0.181D-04 0.327D-03-0.560D-03-0.572D-02-0.103D-01-0.171D-01 Coeff: -0.175D-02 0.193D+00 0.231D+00 0.611D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.37D-07 DE= 6.18D-11 OVMax= 8.85D-07 SCF Done: E(RB+HF-LYP) = -2210.08224556 A.U. after 10 cycles Convg = 0.7791D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054663914D+03 PE=-1.266920536825D+04 EE= 5.295332509337D+03 Leave Link 502 at Wed Jul 30 11:15:26 2008, MaxMem= 1009254400 cpu: 1459.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 11:15:46 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 11:15:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 11:18:30 2008, MaxMem= 1009254400 cpu: 565.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.60847425D-02 1.57004631D-02-3.94081107D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000029514 -0.000036752 0.000025787 2 29 -0.000000458 0.000009007 0.000019890 3 29 0.000009832 -0.000028688 0.000029016 4 29 -0.000023086 -0.000068005 0.000000864 5 29 0.000007817 0.000050742 0.000011913 6 29 -0.000011245 -0.000030819 -0.000072131 7 29 0.000004804 -0.000000011 -0.000016496 8 29 0.000081717 0.000012207 -0.000000723 9 29 -0.000053400 0.000076826 0.000037985 10 29 0.000001637 0.000032325 -0.000031248 11 7 0.000050534 0.000003201 -0.000009481 12 6 -0.000015520 0.000020029 -0.000007265 13 6 -0.000013183 -0.000026720 0.000010799 14 6 -0.000003793 -0.000001159 -0.000002782 15 1 -0.000000499 0.000002022 -0.000000760 16 6 -0.000002007 -0.000003784 0.000004042 17 1 -0.000000078 -0.000001572 0.000001156 18 6 0.000001442 -0.000002147 -0.000000610 19 1 -0.000001240 0.000000073 -0.000000393 20 1 -0.000001469 -0.000003965 0.000000317 21 1 -0.000002291 -0.000002813 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081717 RMS 0.000026169 Leave Link 716 at Wed Jul 30 11:18:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044048 RMS 0.000008312 Search for a local minimum. Step number 83 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 Trust test= 1.46D+00 RLast= 1.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00135 0.00150 0.00385 0.00641 Eigenvalues --- 0.00782 0.00830 0.01194 0.01354 0.02057 Eigenvalues --- 0.02062 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02209 0.02353 0.02692 0.03134 Eigenvalues --- 0.03293 0.04139 0.05293 0.05696 0.06110 Eigenvalues --- 0.06935 0.07546 0.07872 0.08309 0.08922 Eigenvalues --- 0.09207 0.09512 0.09647 0.10519 0.10965 Eigenvalues --- 0.11554 0.11809 0.14835 0.16001 0.16002 Eigenvalues --- 0.16018 0.16139 0.17706 0.22020 0.22536 Eigenvalues --- 0.24553 0.33178 0.33628 0.33968 0.33972 Eigenvalues --- 0.36422 0.41029 0.43972 0.45449 0.45922 Eigenvalues --- 0.54598 0.635151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75107197D-07. Quartic linear search produced a step of 0.80877. Iteration 1 RMS(Cart)= 0.00117814 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71736 -0.00002 -0.00018 -0.00020 -0.00038 4.71698 R2 5.00734 -0.00001 0.00000 -0.00017 -0.00017 5.00718 R3 7.28972 0.00000 0.00219 -0.00013 0.00206 7.29178 R4 4.76004 0.00002 0.00020 0.00025 0.00045 4.76049 R5 3.86909 0.00000 0.00018 0.00003 0.00021 3.86930 R6 7.52960 0.00000 -0.00059 0.00017 -0.00042 7.52918 R7 4.64346 0.00001 0.00092 0.00013 0.00105 4.64451 R8 5.17957 0.00000 -0.00069 -0.00007 -0.00076 5.17881 R9 4.71274 0.00001 -0.00083 0.00007 -0.00077 4.71197 R10 4.72215 -0.00001 0.00028 -0.00010 0.00018 4.72233 R11 4.83611 0.00002 -0.00056 0.00021 -0.00035 4.83576 R12 4.80113 0.00001 -0.00015 0.00011 -0.00004 4.80109 R13 4.70480 0.00001 -0.00058 0.00020 -0.00038 4.70443 R14 4.65882 -0.00001 0.00005 -0.00008 -0.00003 4.65879 R15 4.68250 0.00001 -0.00034 0.00003 -0.00031 4.68218 R16 4.84517 0.00002 -0.00028 0.00027 -0.00001 4.84515 R17 4.76645 0.00002 0.00020 0.00018 0.00038 4.76683 R18 4.82701 0.00002 -0.00078 0.00030 -0.00047 4.82654 R19 4.93083 0.00000 0.00125 -0.00001 0.00124 4.93207 R20 4.57980 -0.00001 0.00052 0.00005 0.00057 4.58037 R21 4.63282 0.00002 0.00001 0.00021 0.00023 4.63304 R22 4.70885 0.00001 0.00001 0.00010 0.00011 4.70895 R23 4.70802 -0.00004 0.00022 -0.00037 -0.00015 4.70786 R24 4.76480 -0.00002 0.00031 -0.00017 0.00014 4.76494 R25 4.88254 -0.00001 0.00100 -0.00014 0.00085 4.88339 R26 2.57282 -0.00001 -0.00001 -0.00002 -0.00003 2.57279 R27 2.57346 0.00001 0.00002 0.00000 0.00002 2.57348 R28 2.65217 0.00000 0.00001 0.00001 0.00001 2.65219 R29 2.05185 0.00000 0.00001 0.00000 0.00001 2.05185 R30 2.65244 0.00000 -0.00001 0.00000 -0.00001 2.65244 R31 2.05144 0.00000 0.00001 0.00000 0.00001 2.05145 R32 2.66067 0.00000 -0.00001 0.00000 -0.00001 2.66066 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66061 0.00000 0.00001 0.00000 0.00001 2.66062 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00001 2.05314 A1 1.38283 0.00000 -0.00031 0.00005 -0.00026 1.38257 A2 2.68033 -0.00001 -0.00063 -0.00015 -0.00078 2.67955 A3 1.03353 0.00000 -0.00013 0.00000 -0.00013 1.03341 A4 2.33028 0.00000 -0.00022 -0.00010 -0.00032 2.32996 A5 2.17460 0.00001 0.00073 0.00005 0.00078 2.17539 A6 2.56436 0.00000 0.00070 0.00013 0.00083 2.56519 A7 1.36852 0.00000 0.00001 0.00001 0.00002 1.36854 A8 1.01857 0.00000 0.00009 -0.00005 0.00005 1.01862 A9 1.76443 0.00000 -0.00014 0.00002 -0.00012 1.76431 A10 1.63101 0.00000 0.00017 -0.00006 0.00011 1.63112 A11 1.45414 0.00000 0.00008 -0.00005 0.00004 1.45417 A12 1.07838 0.00000 -0.00004 -0.00006 -0.00011 1.07827 A13 1.69732 0.00000 0.00011 -0.00001 0.00010 1.69743 A14 2.24303 0.00000 -0.00002 -0.00002 -0.00004 2.24299 A15 2.02475 -0.00001 -0.00027 -0.00011 -0.00038 2.02437 A16 1.74289 -0.00001 0.00017 -0.00011 0.00006 1.74295 A17 1.07838 0.00000 -0.00011 -0.00006 -0.00018 1.07820 A18 1.43713 0.00000 0.00018 -0.00002 0.00015 1.43728 A19 2.64522 0.00001 0.00002 0.00011 0.00013 2.64535 A20 1.96094 0.00001 0.00001 0.00006 0.00007 1.96102 A21 2.04791 0.00001 -0.00016 0.00016 0.00000 2.04791 A22 1.68620 0.00000 -0.00023 0.00006 -0.00018 1.68602 A23 1.97300 0.00000 -0.00014 0.00002 -0.00012 1.97288 A24 2.10028 0.00000 0.00002 0.00004 0.00007 2.10034 A25 2.20891 0.00000 0.00040 -0.00008 0.00031 2.20923 A26 1.74348 0.00000 0.00015 -0.00003 0.00011 1.74359 A27 1.46571 -0.00001 0.00026 -0.00015 0.00011 1.46582 A28 1.10383 0.00000 -0.00019 -0.00003 -0.00021 1.10362 A29 2.72071 0.00000 0.00042 0.00006 0.00048 2.72119 A30 2.06207 0.00000 -0.00042 0.00003 -0.00039 2.06167 A31 2.04829 0.00000 -0.00047 0.00007 -0.00040 2.04789 A32 1.70960 -0.00001 -0.00020 -0.00008 -0.00028 1.70932 A33 2.03717 0.00000 -0.00003 -0.00005 -0.00007 2.03710 A34 1.75855 0.00000 -0.00044 -0.00004 -0.00048 1.75807 A35 1.67874 0.00001 -0.00024 0.00006 -0.00018 1.67857 A36 1.71689 0.00001 -0.00005 0.00003 -0.00002 1.71687 A37 1.07728 0.00001 -0.00014 0.00004 -0.00010 1.07719 A38 1.43262 0.00001 0.00009 0.00003 0.00012 1.43274 A39 2.09755 -0.00001 -0.00027 -0.00008 -0.00035 2.09720 A40 2.48546 0.00000 0.00001 -0.00004 -0.00004 2.48543 A41 2.02629 0.00000 -0.00022 0.00007 -0.00015 2.02614 A42 2.01924 0.00000 0.00007 0.00006 0.00013 2.01938 A43 1.70300 0.00001 -0.00041 0.00007 -0.00033 1.70267 A44 2.02876 0.00001 0.00012 0.00006 0.00018 2.02894 A45 2.54413 0.00000 -0.00005 0.00002 -0.00003 2.54410 A46 2.01698 -0.00001 0.00009 -0.00004 0.00005 2.01703 A47 2.03979 0.00000 -0.00011 -0.00003 -0.00014 2.03965 A48 1.69409 0.00000 -0.00034 0.00000 -0.00034 1.69374 A49 2.10309 0.00004 0.00019 0.00019 0.00037 2.10346 A50 2.10677 -0.00004 -0.00017 -0.00019 -0.00036 2.10641 A51 2.07327 0.00000 -0.00002 0.00000 -0.00001 2.07326 A52 2.13401 0.00000 0.00001 0.00000 0.00001 2.13403 A53 2.03026 0.00000 0.00001 0.00001 0.00001 2.03027 A54 2.11891 0.00000 -0.00002 -0.00001 -0.00003 2.11889 A55 2.13349 0.00000 0.00001 0.00000 0.00001 2.13350 A56 2.03056 0.00000 -0.00001 0.00001 0.00000 2.03056 A57 2.11914 0.00000 0.00000 -0.00001 -0.00001 2.11913 A58 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A59 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A60 2.11735 0.00000 0.00000 0.00000 0.00001 2.11736 A61 2.07552 0.00000 0.00000 0.00000 -0.00001 2.07552 A62 2.09046 0.00000 0.00000 0.00000 0.00001 2.09047 A63 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A64 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10413 0.00000 0.00000 0.00000 0.00000 2.10413 D1 -0.89878 0.00001 -0.00022 0.00011 -0.00011 -0.89889 D2 0.34677 0.00000 0.00022 0.00000 0.00023 0.34699 D3 2.65599 0.00000 0.00034 0.00026 0.00060 2.65659 D4 -2.38165 0.00000 0.00079 0.00015 0.00093 -2.38072 D5 0.29832 0.00000 -0.00172 0.00003 -0.00169 0.29662 D6 -0.98909 0.00000 -0.00051 0.00003 -0.00047 -0.98957 D7 -2.16620 -0.00001 -0.00255 -0.00013 -0.00268 -2.16888 D8 2.82958 0.00000 -0.00133 -0.00013 -0.00146 2.82812 D9 -0.65465 -0.00001 -0.00018 -0.00013 -0.00031 -0.65496 D10 0.39298 0.00000 -0.00018 -0.00009 -0.00026 0.39272 D11 2.26810 -0.00001 -0.00086 -0.00027 -0.00113 2.26697 D12 -2.96745 0.00000 -0.00086 -0.00023 -0.00109 -2.96854 D13 1.42978 0.00000 0.00053 -0.00001 0.00052 1.43030 D14 0.10741 0.00001 0.00124 0.00002 0.00126 0.10867 D15 -2.69557 0.00000 0.00015 -0.00014 0.00001 -2.69556 D16 2.26524 0.00001 0.00087 -0.00012 0.00074 2.26599 D17 -1.17558 -0.00001 -0.00232 -0.00064 -0.00296 -1.17854 D18 1.97784 -0.00001 -0.00235 -0.00071 -0.00307 1.97478 D19 -2.92950 -0.00001 -0.00136 -0.00037 -0.00173 -2.93123 D20 0.22392 -0.00001 -0.00139 -0.00044 -0.00183 0.22209 D21 2.46573 -0.00002 -0.00137 -0.00044 -0.00181 2.46392 D22 -0.66403 -0.00002 -0.00141 -0.00051 -0.00192 -0.66595 D23 1.61738 -0.00001 -0.00155 -0.00037 -0.00192 1.61547 D24 -1.51238 -0.00001 -0.00158 -0.00044 -0.00202 -1.51440 D25 -0.52944 0.00001 -0.00033 0.00008 -0.00025 -0.52969 D26 0.47418 0.00001 -0.00020 0.00008 -0.00013 0.47406 D27 0.24618 -0.00001 -0.00008 -0.00008 -0.00016 0.24603 D28 -0.97807 0.00000 0.00001 0.00001 0.00002 -0.97805 D29 0.01567 0.00000 0.00025 -0.00004 0.00021 0.01588 D30 -1.01849 0.00000 0.00011 -0.00005 0.00006 -1.01843 D31 1.52759 0.00000 0.00007 0.00001 0.00008 1.52767 D32 0.27608 0.00000 0.00009 0.00001 0.00011 0.27619 D33 -0.80671 0.00001 0.00014 0.00010 0.00024 -0.80647 D34 0.20037 0.00001 -0.00023 0.00012 -0.00011 0.20026 D35 0.26682 0.00000 0.00047 0.00003 0.00050 0.26733 D36 1.27390 0.00000 0.00010 0.00005 0.00015 1.27405 D37 1.78447 -0.00001 0.00070 -0.00011 0.00059 1.78506 D38 0.61658 0.00000 0.00067 -0.00007 0.00060 0.61718 D39 1.13431 -0.00001 0.00079 -0.00011 0.00069 1.13500 D40 -0.03358 -0.00001 0.00076 -0.00006 0.00070 -0.03288 D41 -2.02535 0.00000 -0.00002 0.00000 -0.00002 -2.02537 D42 0.09687 0.00000 0.00042 -0.00002 0.00040 0.09727 D43 -1.29809 0.00000 -0.00009 -0.00004 -0.00013 -1.29822 D44 0.82413 0.00000 0.00036 -0.00006 0.00030 0.82443 D45 -0.25659 0.00000 -0.00048 0.00001 -0.00047 -0.25705 D46 -1.46120 0.00000 -0.00032 -0.00004 -0.00036 -1.46156 D47 0.63400 0.00001 -0.00079 0.00006 -0.00073 0.63327 D48 -0.57061 0.00000 -0.00063 0.00000 -0.00063 -0.57124 D49 0.56101 -0.00001 -0.00055 -0.00011 -0.00066 0.56035 D50 -0.62418 -0.00001 -0.00038 -0.00018 -0.00056 -0.62474 D51 -0.26329 0.00000 -0.00043 -0.00003 -0.00046 -0.26375 D52 -1.44849 -0.00001 -0.00026 -0.00011 -0.00036 -1.44885 D53 -1.16892 0.00001 0.00175 0.00002 0.00177 -1.16715 D54 0.12456 0.00001 0.00045 0.00009 0.00053 0.12509 D55 -0.44619 0.00000 0.00144 -0.00003 0.00141 -0.44478 D56 0.84729 0.00000 0.00013 0.00004 0.00017 0.84746 D57 1.95536 0.00001 -0.00004 0.00008 0.00004 1.95540 D58 1.24969 0.00000 0.00029 0.00002 0.00030 1.24999 D59 0.73603 0.00001 0.00024 0.00016 0.00040 0.73643 D60 0.03037 0.00001 0.00056 0.00009 0.00066 0.03102 D61 0.26015 0.00000 0.00051 -0.00001 0.00050 0.26065 D62 1.30959 0.00000 0.00022 0.00002 0.00024 1.30983 D63 -0.86080 0.00000 0.00021 -0.00002 0.00019 -0.86061 D64 0.18864 0.00000 -0.00007 0.00000 -0.00007 0.18857 D65 -1.00532 0.00000 -0.00050 0.00006 -0.00043 -1.00575 D66 -0.18415 0.00000 -0.00043 0.00006 -0.00037 -0.18452 D67 0.05363 0.00001 -0.00013 0.00014 0.00001 0.05364 D68 0.87480 0.00001 -0.00007 0.00014 0.00008 0.87487 D69 2.38694 0.00000 0.00044 0.00005 0.00049 2.38743 D70 0.59654 0.00001 -0.00013 0.00012 -0.00001 0.59652 D71 0.59835 0.00000 0.00063 -0.00009 0.00054 0.59889 D72 -1.19205 0.00000 0.00006 -0.00002 0.00004 -1.19202 D73 -0.58769 0.00000 -0.00068 0.00001 -0.00067 -0.58836 D74 0.64782 0.00000 -0.00089 0.00008 -0.00081 0.64700 D75 -1.46269 0.00000 -0.00049 0.00003 -0.00045 -1.46315 D76 -0.22719 0.00001 -0.00070 0.00010 -0.00060 -0.22778 D77 -0.87296 0.00000 0.00045 -0.00008 0.00037 -0.87259 D78 0.17029 0.00000 0.00016 -0.00003 0.00013 0.17042 D79 0.22520 0.00000 0.00069 -0.00007 0.00063 0.22582 D80 1.26844 0.00000 0.00041 -0.00002 0.00039 1.26883 D81 1.29679 0.00000 0.00012 -0.00004 0.00008 1.29687 D82 0.20687 0.00000 -0.00002 -0.00007 -0.00008 0.20678 D83 0.22666 0.00000 0.00068 -0.00008 0.00060 0.22726 D84 -0.86326 -0.00001 0.00055 -0.00011 0.00044 -0.86282 D85 -0.60533 0.00000 -0.00064 -0.00003 -0.00067 -0.60600 D86 0.60667 0.00000 -0.00083 0.00003 -0.00080 0.60587 D87 -1.43402 0.00000 -0.00052 0.00002 -0.00050 -1.43452 D88 -0.22202 0.00000 -0.00071 0.00008 -0.00063 -0.22265 D89 -2.08984 0.00001 0.00018 0.00007 0.00025 -2.08959 D90 0.12175 0.00000 0.00048 0.00007 0.00055 0.12231 D91 -1.37965 0.00000 -0.00009 0.00004 -0.00005 -1.37969 D92 0.83195 0.00000 0.00021 0.00005 0.00026 0.83220 D93 0.44206 -0.00001 -0.00103 -0.00004 -0.00106 0.44100 D94 -0.28138 -0.00001 -0.00106 -0.00001 -0.00107 -0.28245 D95 -0.42488 0.00000 -0.00023 0.00000 -0.00023 -0.42511 D96 -1.14832 0.00000 -0.00027 0.00003 -0.00024 -1.14856 D97 -3.12984 0.00000 -0.00003 -0.00007 -0.00010 -3.12994 D98 0.01057 0.00000 -0.00003 -0.00007 -0.00010 0.01047 D99 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00014 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 3.12974 0.00000 0.00004 0.00007 0.00011 3.12985 D102 -0.01154 0.00000 0.00003 0.00007 0.00011 -0.01143 D103 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022 D104 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D105 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D108 0.00115 0.00000 0.00000 0.00000 -0.00001 0.00115 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D112 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D113 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D114 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D115 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D116 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005773 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.523966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 11:18:52 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662640 -0.195738 -0.064989 2 29 0 -0.860815 -0.023421 6.430509 3 29 0 2.291852 0.086698 3.996791 4 29 0 -1.934567 -0.170711 4.224610 5 29 0 0.246046 -1.319268 4.284343 6 29 0 1.442702 -1.310065 2.027946 7 29 0 -0.891755 -0.657953 2.030490 8 29 0 -1.389909 1.720639 2.581457 9 29 0 0.968092 1.094762 2.076829 10 29 0 0.143009 1.228636 4.522088 11 7 0 0.322100 -0.117831 -2.082515 12 6 0 1.363547 -0.096670 -2.959167 13 6 0 -0.948001 -0.072525 -2.571758 14 6 0 1.172726 -0.029672 -4.347997 15 1 0 2.358477 -0.133435 -2.525911 16 6 0 -1.218556 -0.004600 -3.947369 17 1 0 -1.747819 -0.091445 -1.837990 18 6 0 -0.140728 0.017298 -4.852961 19 1 0 2.032601 -0.014935 -5.010232 20 1 0 -2.246759 0.029765 -4.293433 21 1 0 -0.319574 0.069669 -5.923335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673988 0.000000 3 Cu 4.385449 3.984272 0.000000 4 Cu 5.014656 2.457769 4.240375 0.000000 5 Cu 4.511381 2.740510 2.498950 2.465324 0.000000 6 Cu 2.496116 5.132661 2.558975 4.186813 2.554094 7 Cu 2.649683 4.445645 3.815259 2.477705 2.609939 8 Cu 3.858645 4.258743 4.269462 2.563944 3.849312 9 Cu 2.519142 4.852810 2.540628 3.826201 3.349926 10 Cu 4.831163 2.493468 2.489475 2.522497 2.561046 11 N 2.047547 8.595335 6.393725 6.698893 6.479669 12 C 2.979488 9.649827 7.020023 7.905042 7.430476 13 C 2.982153 9.002824 7.325834 6.868302 7.070094 14 C 4.316471 10.968661 8.420301 9.119471 8.777191 15 H 2.989294 9.518057 6.526756 8.000072 7.228286 16 C 4.318368 10.384059 8.685677 8.204968 8.463716 17 H 2.994115 8.316218 7.098968 6.065993 6.554845 18 C 4.859574 11.306498 9.178256 9.255026 9.242636 19 H 5.134677 11.800953 9.011327 10.052114 9.554171 20 H 5.137625 10.813261 9.451457 8.526119 9.033947 21 H 5.946041 12.366045 10.258106 10.278462 10.317255 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423829 0.000000 8 Cu 4.185120 2.491871 0.000000 9 Cu 2.451700 2.556010 2.491294 0.000000 10 Cu 3.788792 3.292114 2.521499 2.584178 0.000000 11 N 4.424145 4.322267 5.297507 4.380392 6.742835 12 C 5.133214 5.504371 6.448461 5.190101 7.695149 13 C 5.329563 4.639675 5.474153 5.161718 7.294243 14 C 6.508836 6.733641 7.592630 6.525689 9.017875 15 H 4.791734 5.621380 6.601000 4.962545 7.512511 16 C 6.670151 6.022331 6.755100 6.502383 8.666396 17 H 5.158480 4.002363 4.789912 4.910098 6.765237 18 C 7.184429 6.957148 7.728674 7.100169 9.457240 19 H 7.180619 7.650954 8.506441 7.251968 9.797048 20 H 7.440907 6.503922 7.131435 7.214549 9.212041 21 H 8.260275 8.007507 8.729422 8.167712 10.519698 11 12 13 14 15 11 N 0.000000 12 C 1.361461 0.000000 13 C 1.361825 2.343911 0.000000 14 C 2.421517 1.403478 2.766649 0.000000 15 H 2.084148 1.085794 3.307356 2.176412 0.000000 16 C 2.421595 2.766275 1.403609 2.424740 3.851273 17 H 2.084479 3.307213 1.085580 3.851433 4.163732 18 C 2.812088 2.421217 2.421497 1.407962 3.418173 19 H 3.392334 2.158978 3.851423 1.085429 2.508404 20 H 3.392488 3.851046 2.159027 3.420437 4.935480 21 H 3.898563 3.412749 3.412947 2.172215 4.330785 16 17 18 19 20 16 C 0.000000 17 H 2.176498 0.000000 18 C 1.407939 3.418277 0.000000 19 H 3.420498 4.935641 2.179251 0.000000 20 H 1.085422 2.508552 2.179126 4.339207 0.000000 21 H 2.172125 4.330807 1.086475 2.524607 2.524324 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039973 0.0887157 0.0810481 Leave Link 202 at Wed Jul 30 11:19:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6731945371 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 11:19:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 11:19:31 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:19:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 11:19:53 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08224096741 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08224096741 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 2.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=6.18D-04 OVMax= 5.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2210.08224568803 Delta-E= -0.000004720620 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224568803 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.103D+01 Coeff: -0.342D-01 0.103D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.20D-04 DE=-4.72D-06 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.31D-06 CP: 1.00D+00 1.07D+00 E= -2210.08224559078 Delta-E= 0.000000097249 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224568803 IErMin= 3 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-01 0.762D+00 0.280D+00 Coeff: -0.413D-01 0.762D+00 0.280D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=8.79D-05 DE= 9.72D-08 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.08D+00 4.46D-01 E= -2210.08224578321 Delta-E= -0.000000192425 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224578321 IErMin= 4 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.205D+00 0.147D+00 0.663D+00 Coeff: -0.143D-01 0.205D+00 0.147D+00 0.663D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.73D-05 DE=-1.92D-07 OVMax= 5.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.09D+00 4.58D-01 6.45D-01 E= -2210.08224578750 Delta-E= -0.000000004294 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224578750 IErMin= 5 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.460D-01 0.639D-01 0.472D+00 0.423D+00 Coeff: -0.479D-02 0.460D-01 0.639D-01 0.472D+00 0.423D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.28D-05 DE=-4.29D-09 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 1.00D+00 1.09D+00 4.49D-01 7.45D-01 6.63D-01 E= -2210.08224579032 Delta-E= -0.000000002817 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224579032 IErMin= 6 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03-0.142D-01 0.179D-01 0.224D+00 0.318D+00 0.454D+00 Coeff: -0.351D-03-0.142D-01 0.179D-01 0.224D+00 0.318D+00 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=4.22D-06 DE=-2.82D-09 OVMax= 5.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.09D+00 4.58D-01 7.69D-01 7.07D-01 CP: 6.10D-01 E= -2210.08224579074 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224579074 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 5.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.153D-01 0.434D-02 0.820D-01 0.156D+00 0.301D+00 Coeff-Com: 0.472D+00 Coeff: 0.357D-03-0.153D-01 0.434D-02 0.820D-01 0.156D+00 0.301D+00 Coeff: 0.472D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=1.36D-06 DE=-4.26D-10 OVMax= 4.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.09D+00 4.66D-01 7.74D-01 6.99D-01 CP: 6.28D-01 7.09D-01 E= -2210.08224579077 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224579077 IErMin= 8 ErrMin= 4.35D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.576D-02-0.201D-03 0.134D-01 0.372D-01 0.899D-01 Coeff-Com: 0.223D+00 0.642D+00 Coeff: 0.210D-03-0.576D-02-0.201D-03 0.134D-01 0.372D-01 0.899D-01 Coeff: 0.223D+00 0.642D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.01D-07 DE=-3.00D-11 OVMax= 2.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 4.66D-01 7.76D-01 7.06D-01 CP: 6.42D-01 7.31D-01 8.97D-01 E= -2210.08224579080 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224579080 IErMin= 8 ErrMin= 4.35D-08 ErrMax= 5.57D-08 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.192D-02-0.907D-03-0.274D-02 0.253D-02 0.167D-01 Coeff-Com: 0.956D-01 0.531D+00 0.359D+00 Coeff: 0.102D-03-0.192D-02-0.907D-03-0.274D-02 0.253D-02 0.167D-01 Coeff: 0.956D-01 0.531D+00 0.359D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.06D-07 DE=-3.00D-11 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.06D-09 CP: 1.00D+00 1.09D+00 4.65D-01 7.76D-01 7.08D-01 CP: 6.52D-01 7.48D-01 9.60D-01 6.38D-01 E= -2210.08224579083 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224579083 IErMin=10 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04 0.225D-03-0.552D-03-0.503D-02-0.741D-02-0.131D-01 Coeff-Com: 0.430D-02 0.169D+00 0.204D+00 0.648D+00 Coeff: 0.151D-04 0.225D-03-0.552D-03-0.503D-02-0.741D-02-0.131D-01 Coeff: 0.430D-02 0.169D+00 0.204D+00 0.648D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=1.23D-07 DE=-2.46D-11 OVMax= 6.62D-07 SCF Done: E(RB+HF-LYP) = -2210.08224579 A.U. after 10 cycles Convg = 0.6564D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054776964D+03 PE=-1.266908046315D+04 EE= 5.295270245858D+03 Leave Link 502 at Wed Jul 30 11:26:21 2008, MaxMem= 1009254400 cpu: 1484.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26039. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 11:26:42 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 11:27:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 11:29:37 2008, MaxMem= 1009254400 cpu: 573.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.59893380D-02 1.53982383D-02-3.94083028D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000029162 -0.000031136 0.000011316 2 29 -0.000019037 0.000000320 0.000007797 3 29 0.000019178 -0.000033311 0.000031824 4 29 -0.000007499 -0.000062574 0.000027865 5 29 0.000003698 0.000048496 0.000004450 6 29 -0.000027261 -0.000026661 -0.000064180 7 29 0.000029717 -0.000012852 -0.000006991 8 29 0.000080687 0.000012647 0.000005176 9 29 -0.000050763 0.000068365 0.000034034 10 29 -0.000005763 0.000048660 -0.000056637 11 7 0.000031558 0.000008913 -0.000000533 12 6 -0.000000060 0.000019797 -0.000007300 13 6 -0.000014233 -0.000026724 0.000011215 14 6 -0.000002513 -0.000001394 0.000000841 15 1 -0.000003416 0.000002127 -0.000000226 16 6 -0.000000583 -0.000003773 0.000003629 17 1 0.000002034 -0.000001847 -0.000000389 18 6 -0.000002191 -0.000002064 -0.000004738 19 1 -0.000002033 -0.000000105 0.000000025 20 1 -0.000000708 -0.000004034 0.000000717 21 1 -0.000001651 -0.000002849 0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080687 RMS 0.000025842 Leave Link 716 at Wed Jul 30 11:29:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040255 RMS 0.000007653 Search for a local minimum. Step number 84 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 Trust test= 1.52D+00 RLast= 9.62D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00130 0.00163 0.00379 0.00621 Eigenvalues --- 0.00777 0.00809 0.01059 0.01364 0.01997 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02355 0.02673 0.03091 Eigenvalues --- 0.03181 0.04085 0.05383 0.05879 0.06109 Eigenvalues --- 0.06954 0.07256 0.07819 0.08056 0.08397 Eigenvalues --- 0.09250 0.09555 0.09580 0.10360 0.10957 Eigenvalues --- 0.11519 0.11714 0.14009 0.16001 0.16003 Eigenvalues --- 0.16013 0.16137 0.17477 0.22021 0.22528 Eigenvalues --- 0.24614 0.33178 0.33629 0.33968 0.33977 Eigenvalues --- 0.36446 0.41029 0.43965 0.45452 0.45925 Eigenvalues --- 0.54606 0.635221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13741943D-07. Quartic linear search produced a step of 1.02908. Iteration 1 RMS(Cart)= 0.00150783 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71698 -0.00002 -0.00039 -0.00027 -0.00066 4.71631 R2 5.00718 -0.00001 -0.00017 -0.00012 -0.00030 5.00688 R3 7.29178 0.00000 0.00212 -0.00051 0.00161 7.29339 R4 4.76049 0.00002 0.00047 0.00024 0.00070 4.76119 R5 3.86930 -0.00001 0.00022 0.00001 0.00022 3.86953 R6 7.52918 0.00000 -0.00043 0.00019 -0.00024 7.52894 R7 4.64451 0.00000 0.00108 -0.00006 0.00102 4.64553 R8 5.17881 0.00000 -0.00078 -0.00011 -0.00089 5.17792 R9 4.71197 0.00002 -0.00079 0.00023 -0.00056 4.71141 R10 4.72233 -0.00001 0.00019 -0.00022 -0.00003 4.72230 R11 4.83576 0.00002 -0.00036 0.00031 -0.00005 4.83571 R12 4.80109 0.00002 -0.00004 0.00011 0.00007 4.80116 R13 4.70443 0.00001 -0.00039 0.00034 -0.00005 4.70437 R14 4.65879 -0.00002 -0.00003 -0.00013 -0.00016 4.65862 R15 4.68218 0.00001 -0.00032 0.00005 -0.00027 4.68191 R16 4.84515 0.00002 -0.00001 0.00038 0.00037 4.84552 R17 4.76683 0.00001 0.00039 0.00019 0.00058 4.76741 R18 4.82654 0.00001 -0.00049 0.00049 0.00000 4.82654 R19 4.93207 -0.00001 0.00127 -0.00025 0.00102 4.93309 R20 4.58037 -0.00002 0.00059 -0.00005 0.00053 4.58091 R21 4.63304 0.00002 0.00023 0.00022 0.00045 4.63349 R22 4.70895 0.00001 0.00011 0.00008 0.00019 4.70914 R23 4.70786 -0.00004 -0.00016 -0.00048 -0.00064 4.70723 R24 4.76494 -0.00003 0.00014 -0.00031 -0.00016 4.76478 R25 4.88339 -0.00002 0.00087 -0.00029 0.00058 4.88397 R26 2.57279 0.00000 -0.00003 -0.00002 -0.00005 2.57274 R27 2.57348 0.00000 0.00002 0.00000 0.00002 2.57349 R28 2.65219 0.00000 0.00002 0.00001 0.00002 2.65221 R29 2.05185 0.00000 0.00001 0.00000 0.00001 2.05186 R30 2.65244 0.00000 -0.00001 0.00000 0.00000 2.65243 R31 2.05145 0.00000 0.00001 0.00000 0.00001 2.05146 R32 2.66066 0.00000 -0.00001 0.00000 -0.00001 2.66065 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05117 R34 2.66062 0.00000 0.00001 0.00000 0.00001 2.66063 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05314 0.00000 0.00001 0.00000 0.00001 2.05315 A1 1.38257 0.00000 -0.00027 0.00009 -0.00017 1.38239 A2 2.67955 0.00000 -0.00080 -0.00019 -0.00099 2.67856 A3 1.03341 0.00000 -0.00013 0.00003 -0.00010 1.03331 A4 2.32996 0.00000 -0.00032 -0.00007 -0.00040 2.32956 A5 2.17539 0.00000 0.00081 0.00004 0.00085 2.17624 A6 2.56519 0.00000 0.00085 0.00015 0.00100 2.56619 A7 1.36854 0.00000 0.00002 0.00002 0.00004 1.36858 A8 1.01862 0.00000 0.00005 -0.00005 0.00000 1.01862 A9 1.76431 0.00000 -0.00012 0.00005 -0.00008 1.76423 A10 1.63112 0.00000 0.00011 -0.00008 0.00003 1.63116 A11 1.45417 0.00000 0.00004 -0.00005 -0.00001 1.45416 A12 1.07827 0.00000 -0.00011 -0.00005 -0.00017 1.07811 A13 1.69743 0.00000 0.00011 -0.00002 0.00009 1.69752 A14 2.24299 0.00000 -0.00004 -0.00004 -0.00007 2.24292 A15 2.02437 -0.00001 -0.00039 -0.00007 -0.00046 2.02391 A16 1.74295 -0.00001 0.00006 -0.00017 -0.00011 1.74283 A17 1.07820 0.00000 -0.00018 -0.00005 -0.00023 1.07797 A18 1.43728 0.00000 0.00016 -0.00006 0.00010 1.43738 A19 2.64535 0.00001 0.00013 0.00014 0.00027 2.64562 A20 1.96102 0.00001 0.00008 0.00008 0.00015 1.96117 A21 2.04791 0.00001 0.00000 0.00022 0.00022 2.04813 A22 1.68602 0.00000 -0.00018 0.00010 -0.00008 1.68594 A23 1.97288 0.00000 -0.00013 0.00004 -0.00009 1.97279 A24 2.10034 0.00000 0.00007 0.00005 0.00012 2.10046 A25 2.20923 0.00000 0.00032 -0.00014 0.00018 2.20941 A26 1.74359 0.00000 0.00012 -0.00007 0.00004 1.74364 A27 1.46582 -0.00001 0.00012 -0.00020 -0.00009 1.46574 A28 1.10362 0.00000 -0.00022 0.00002 -0.00020 1.10342 A29 2.72119 0.00000 0.00049 0.00001 0.00050 2.72169 A30 2.06167 0.00000 -0.00041 0.00009 -0.00032 2.06136 A31 2.04789 0.00000 -0.00041 0.00017 -0.00024 2.04765 A32 1.70932 -0.00001 -0.00029 -0.00006 -0.00035 1.70897 A33 2.03710 0.00000 -0.00008 -0.00006 -0.00014 2.03696 A34 1.75807 0.00000 -0.00049 0.00003 -0.00046 1.75761 A35 1.67857 0.00001 -0.00018 0.00013 -0.00006 1.67851 A36 1.71687 0.00000 -0.00002 0.00006 0.00004 1.71691 A37 1.07719 0.00000 -0.00010 0.00009 -0.00001 1.07718 A38 1.43274 0.00001 0.00012 0.00003 0.00016 1.43290 A39 2.09720 -0.00001 -0.00036 -0.00006 -0.00042 2.09678 A40 2.48543 0.00000 -0.00004 -0.00006 -0.00010 2.48533 A41 2.02614 0.00000 -0.00016 0.00010 -0.00006 2.02608 A42 2.01938 0.00000 0.00014 0.00004 0.00018 2.01955 A43 1.70267 0.00001 -0.00034 0.00016 -0.00019 1.70248 A44 2.02894 0.00000 0.00018 0.00006 0.00025 2.02919 A45 2.54410 0.00000 -0.00003 -0.00001 -0.00004 2.54406 A46 2.01703 -0.00001 0.00005 -0.00008 -0.00003 2.01701 A47 2.03965 0.00000 -0.00014 -0.00003 -0.00018 2.03947 A48 1.69374 0.00000 -0.00035 0.00006 -0.00029 1.69345 A49 2.10346 0.00003 0.00038 0.00015 0.00053 2.10399 A50 2.10641 -0.00003 -0.00037 -0.00015 -0.00052 2.10589 A51 2.07326 0.00000 -0.00001 0.00001 -0.00001 2.07325 A52 2.13403 0.00000 0.00001 0.00000 0.00001 2.13404 A53 2.03027 0.00000 0.00001 0.00001 0.00002 2.03029 A54 2.11889 0.00000 -0.00003 -0.00001 -0.00003 2.11885 A55 2.13350 0.00000 0.00001 0.00000 0.00001 2.13351 A56 2.03056 0.00000 0.00000 0.00001 0.00000 2.03056 A57 2.11913 0.00000 -0.00001 -0.00001 -0.00001 2.11912 A58 2.07526 0.00000 0.00000 0.00000 -0.00001 2.07525 A59 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A60 2.11736 0.00000 0.00001 0.00000 0.00001 2.11737 A61 2.07552 0.00000 -0.00001 0.00000 -0.00001 2.07551 A62 2.09047 0.00000 0.00001 0.00000 0.00001 2.09048 A63 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A64 2.07481 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10413 0.00000 0.00000 0.00000 0.00000 2.10413 D1 -0.89889 0.00001 -0.00011 0.00016 0.00005 -0.89884 D2 0.34699 0.00000 0.00023 -0.00005 0.00019 0.34718 D3 2.65659 0.00000 0.00062 0.00030 0.00091 2.65750 D4 -2.38072 0.00000 0.00096 0.00009 0.00105 -2.37967 D5 0.29662 0.00000 -0.00174 0.00029 -0.00145 0.29517 D6 -0.98957 0.00000 -0.00049 0.00012 -0.00037 -0.98994 D7 -2.16888 0.00000 -0.00276 0.00007 -0.00268 -2.17156 D8 2.82812 0.00000 -0.00150 -0.00010 -0.00160 2.82652 D9 -0.65496 -0.00001 -0.00032 -0.00011 -0.00043 -0.65538 D10 0.39272 0.00000 -0.00027 -0.00006 -0.00033 0.39239 D11 2.26697 -0.00001 -0.00117 -0.00027 -0.00144 2.26553 D12 -2.96854 0.00000 -0.00112 -0.00022 -0.00134 -2.96988 D13 1.43030 0.00000 0.00054 -0.00011 0.00043 1.43073 D14 0.10867 0.00000 0.00130 -0.00019 0.00110 0.10977 D15 -2.69556 0.00000 0.00001 -0.00016 -0.00015 -2.69571 D16 2.26599 0.00000 0.00077 -0.00024 0.00052 2.26651 D17 -1.17854 -0.00001 -0.00305 -0.00071 -0.00376 -1.18230 D18 1.97478 -0.00001 -0.00316 -0.00083 -0.00398 1.97079 D19 -2.93123 -0.00001 -0.00178 -0.00037 -0.00215 -2.93338 D20 0.22209 -0.00001 -0.00188 -0.00049 -0.00237 0.21971 D21 2.46392 -0.00002 -0.00187 -0.00052 -0.00238 2.46154 D22 -0.66595 -0.00002 -0.00197 -0.00063 -0.00260 -0.66855 D23 1.61547 -0.00001 -0.00197 -0.00050 -0.00247 1.61300 D24 -1.51440 -0.00001 -0.00208 -0.00061 -0.00269 -1.51709 D25 -0.52969 0.00001 -0.00026 0.00012 -0.00014 -0.52983 D26 0.47406 0.00001 -0.00013 0.00011 -0.00002 0.47404 D27 0.24603 -0.00001 -0.00016 -0.00005 -0.00022 0.24581 D28 -0.97805 0.00000 0.00002 0.00005 0.00007 -0.97798 D29 0.01588 0.00000 0.00022 -0.00010 0.00012 0.01600 D30 -1.01843 0.00000 0.00006 -0.00008 -0.00002 -1.01845 D31 1.52767 0.00000 0.00008 -0.00004 0.00004 1.52772 D32 0.27619 0.00000 0.00011 -0.00005 0.00006 0.27625 D33 -0.80647 0.00000 0.00025 0.00009 0.00034 -0.80612 D34 0.20026 0.00001 -0.00012 0.00017 0.00005 0.20031 D35 0.26733 0.00000 0.00052 -0.00004 0.00048 0.26781 D36 1.27405 0.00000 0.00015 0.00004 0.00019 1.27424 D37 1.78506 0.00000 0.00060 -0.00021 0.00039 1.78545 D38 0.61718 -0.00001 0.00062 -0.00018 0.00043 0.61762 D39 1.13500 -0.00001 0.00071 -0.00025 0.00046 1.13546 D40 -0.03288 -0.00001 0.00072 -0.00022 0.00050 -0.03238 D41 -2.02537 0.00000 -0.00002 0.00003 0.00001 -2.02536 D42 0.09727 0.00000 0.00042 -0.00009 0.00033 0.09760 D43 -1.29822 0.00000 -0.00013 -0.00002 -0.00015 -1.29837 D44 0.82443 0.00000 0.00031 -0.00015 0.00016 0.82459 D45 -0.25705 0.00001 -0.00048 0.00009 -0.00039 -0.25744 D46 -1.46156 0.00000 -0.00037 0.00001 -0.00037 -1.46193 D47 0.63327 0.00001 -0.00075 0.00021 -0.00054 0.63273 D48 -0.57124 0.00001 -0.00065 0.00013 -0.00052 -0.57176 D49 0.56035 0.00000 -0.00068 -0.00004 -0.00072 0.55963 D50 -0.62474 -0.00001 -0.00057 -0.00016 -0.00073 -0.62548 D51 -0.26375 0.00000 -0.00048 0.00003 -0.00045 -0.26420 D52 -1.44885 0.00000 -0.00037 -0.00009 -0.00046 -1.44931 D53 -1.16715 0.00000 0.00182 -0.00027 0.00155 -1.16560 D54 0.12509 0.00001 0.00055 0.00000 0.00055 0.12564 D55 -0.44478 0.00000 0.00145 -0.00024 0.00121 -0.44357 D56 0.84746 0.00001 0.00018 0.00003 0.00021 0.84766 D57 1.95540 0.00001 0.00004 0.00006 0.00010 1.95550 D58 1.24999 0.00000 0.00031 -0.00006 0.00025 1.25024 D59 0.73643 0.00001 0.00041 0.00015 0.00055 0.73698 D60 0.03102 0.00000 0.00068 0.00002 0.00070 0.03172 D61 0.26065 -0.00001 0.00051 -0.00010 0.00041 0.26106 D62 1.30983 0.00000 0.00025 -0.00003 0.00022 1.31005 D63 -0.86061 -0.00001 0.00019 -0.00007 0.00013 -0.86048 D64 0.18857 0.00000 -0.00007 0.00000 -0.00007 0.18851 D65 -1.00575 0.00001 -0.00045 0.00018 -0.00027 -1.00602 D66 -0.18452 0.00001 -0.00038 0.00017 -0.00021 -0.18473 D67 0.05364 0.00001 0.00001 0.00021 0.00022 0.05386 D68 0.87487 0.00001 0.00008 0.00020 0.00028 0.87515 D69 2.38743 0.00000 0.00050 0.00001 0.00051 2.38794 D70 0.59652 0.00001 -0.00001 0.00019 0.00018 0.59670 D71 0.59889 -0.00001 0.00056 -0.00021 0.00035 0.59924 D72 -1.19202 0.00000 0.00004 -0.00002 0.00002 -1.19200 D73 -0.58836 0.00000 -0.00069 0.00013 -0.00055 -0.58892 D74 0.64700 0.00000 -0.00084 0.00027 -0.00057 0.64643 D75 -1.46315 0.00000 -0.00047 0.00011 -0.00036 -1.46350 D76 -0.22778 0.00000 -0.00062 0.00024 -0.00037 -0.22815 D77 -0.87259 0.00000 0.00038 -0.00017 0.00021 -0.87238 D78 0.17042 0.00000 0.00014 -0.00008 0.00005 0.17048 D79 0.22582 0.00000 0.00065 -0.00020 0.00044 0.22627 D80 1.26883 0.00000 0.00040 -0.00012 0.00029 1.26912 D81 1.29687 0.00000 0.00008 -0.00006 0.00002 1.29689 D82 0.20678 0.00000 -0.00009 -0.00009 -0.00018 0.20661 D83 0.22726 0.00000 0.00062 -0.00022 0.00040 0.22767 D84 -0.86282 -0.00001 0.00045 -0.00025 0.00021 -0.86262 D85 -0.60600 0.00000 -0.00069 0.00009 -0.00060 -0.60660 D86 0.60587 0.00000 -0.00082 0.00017 -0.00065 0.60522 D87 -1.43452 0.00000 -0.00051 0.00013 -0.00038 -1.43491 D88 -0.22265 0.00000 -0.00065 0.00022 -0.00043 -0.22308 D89 -2.08959 0.00001 0.00026 0.00010 0.00036 -2.08923 D90 0.12231 0.00000 0.00057 -0.00001 0.00056 0.12286 D91 -1.37969 0.00001 -0.00005 0.00013 0.00008 -1.37961 D92 0.83220 0.00000 0.00026 0.00002 0.00028 0.83249 D93 0.44100 -0.00001 -0.00110 0.00018 -0.00091 0.44008 D94 -0.28245 0.00000 -0.00111 0.00018 -0.00092 -0.28337 D95 -0.42511 0.00000 -0.00024 0.00011 -0.00013 -0.42524 D96 -1.14856 0.00001 -0.00025 0.00011 -0.00014 -1.14870 D97 -3.12994 0.00000 -0.00011 -0.00012 -0.00022 -3.13017 D98 0.01047 0.00000 -0.00011 -0.00011 -0.00022 0.01025 D99 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 3.12985 0.00000 0.00011 0.00012 0.00023 3.13008 D102 -0.01143 0.00000 0.00011 0.00011 0.00022 -0.01121 D103 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00021 D104 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D105 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D108 0.00115 0.00000 -0.00001 0.00000 -0.00001 0.00114 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D112 -0.00035 0.00000 0.00000 0.00000 0.00001 -0.00034 D113 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D114 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D115 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14156 D116 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00028 0.00000 0.00000 0.00000 -0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-1.923184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 11:30:03 2008, MaxMem= 1009254400 cpu: 13.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662796 -0.194568 -0.064959 2 29 0 -0.861128 -0.024491 6.430534 3 29 0 2.291681 0.083036 3.997093 4 29 0 -1.935349 -0.168327 4.224035 5 29 0 0.243619 -1.319827 4.283572 6 29 0 1.440485 -1.311065 2.027284 7 29 0 -0.893105 -0.654812 2.029638 8 29 0 -1.387019 1.724180 2.583131 9 29 0 0.969527 1.094688 2.077862 10 29 0 0.144575 1.227648 4.523542 11 7 0 0.322708 -0.117295 -2.082706 12 6 0 1.363892 -0.094738 -2.959594 13 6 0 -0.947580 -0.074070 -2.571672 14 6 0 1.172657 -0.028380 -4.348409 15 1 0 2.358994 -0.129858 -2.526582 16 6 0 -1.218566 -0.006902 -3.947232 17 1 0 -1.747208 -0.094046 -1.837715 18 6 0 -0.140977 0.016437 -4.853079 19 1 0 2.032363 -0.012472 -5.010838 20 1 0 -2.246901 0.025793 -4.293070 21 1 0 -0.320153 0.068265 -5.923428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.674032 0.000000 3 Cu 4.385270 3.984144 0.000000 4 Cu 5.014630 2.458309 4.240574 0.000000 5 Cu 4.511279 2.740037 2.498931 2.465238 0.000000 6 Cu 2.495765 5.132379 2.558946 4.186624 2.554096 7 Cu 2.649526 4.445921 3.815516 2.477563 2.610480 8 Cu 3.859497 4.258748 4.269131 2.564141 3.849216 9 Cu 2.519513 4.852794 2.540665 3.826168 3.349923 10 Cu 4.831727 2.493173 2.489448 2.522803 2.560669 11 N 2.047666 8.595658 6.393821 6.698985 6.479339 12 C 2.980002 9.650397 7.020533 7.905373 7.430970 13 C 2.981852 9.002758 7.325720 6.867765 7.068610 14 C 4.316888 10.969135 8.420929 9.119544 8.777360 15 H 2.990127 9.518940 6.527495 8.000855 7.229733 16 C 4.318193 10.383936 8.685749 8.204233 8.462145 17 H 2.993475 8.315884 7.098519 6.065124 6.552564 18 C 4.859699 11.306645 9.178661 9.254615 9.241857 19 H 5.135231 11.801586 9.012169 10.052358 9.554834 20 H 5.137297 10.812890 9.451392 8.525011 9.031731 21 H 5.946170 12.366149 10.258589 10.277930 10.316370 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424112 0.000000 8 Cu 4.185267 2.491969 0.000000 9 Cu 2.451939 2.555870 2.490956 0.000000 10 Cu 3.788898 3.292414 2.521412 2.584487 0.000000 11 N 4.423407 4.321863 5.299456 4.381507 6.744117 12 C 5.133640 5.504558 6.449633 5.190975 7.696282 13 C 5.327608 4.638134 5.477116 5.163280 7.295843 14 C 6.508953 6.733445 7.594054 6.526830 9.019206 15 H 4.793391 5.622354 6.601457 4.962966 7.513369 16 C 6.668301 6.020689 6.758007 6.504077 8.668119 17 H 5.155651 4.000047 4.793700 4.911770 6.766927 18 C 7.183500 6.956153 7.730862 7.101675 9.458837 19 H 7.181352 7.651096 8.507437 7.252937 9.798267 20 H 7.438472 6.501740 7.134848 7.216420 9.213916 21 H 8.259311 8.006396 8.731655 8.169300 10.521374 11 12 13 14 15 11 N 0.000000 12 C 1.361435 0.000000 13 C 1.361833 2.343889 0.000000 14 C 2.421514 1.403490 2.766639 0.000000 15 H 2.084140 1.085799 3.307352 2.176407 0.000000 16 C 2.421605 2.766268 1.403607 2.424738 3.851273 17 H 2.084494 3.307198 1.085585 3.851429 4.163737 18 C 2.812091 2.421215 2.421491 1.407954 3.418164 19 H 3.392324 2.158987 3.851414 1.085431 2.508385 20 H 3.392503 3.851041 2.159032 3.420435 4.935481 21 H 3.898570 3.412755 3.412945 2.172213 4.330779 16 17 18 19 20 16 C 0.000000 17 H 2.176492 0.000000 18 C 1.407942 3.418275 0.000000 19 H 3.420502 4.935638 2.179251 0.000000 20 H 1.085424 2.508549 2.179131 4.339212 0.000000 21 H 2.172129 4.330806 1.086479 2.524614 2.524327 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039951 0.0887054 0.0810468 Leave Link 202 at Wed Jul 30 11:30:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6105522534 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 11:30:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 11:30:44 2008, MaxMem= 1009254400 cpu: 28.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:30:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 11:31:09 2008, MaxMem= 1009254400 cpu: 10.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223811361 DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223811361 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 3.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=7.59D-04 OVMax= 7.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 E= -2210.08224591250 Delta-E= -0.000007798883 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224591250 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.104D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.52D-04 DE=-7.80D-06 OVMax= 1.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 1.08D+00 E= -2210.08224577217 Delta-E= 0.000000140331 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224591250 IErMin= 3 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.767D+00 0.277D+00 Coeff: -0.439D-01 0.767D+00 0.277D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=1.10D-04 DE= 1.40D-07 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.09D+00 4.35D-01 E= -2210.08224606469 Delta-E= -0.000000292527 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224606469 IErMin= 4 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.181D+00 0.136D+00 0.697D+00 Coeff: -0.135D-01 0.181D+00 0.136D+00 0.697D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.27D-05 DE=-2.93D-07 OVMax= 6.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 1.00D+00 1.09D+00 4.40D-01 6.60D-01 E= -2210.08224606910 Delta-E= -0.000000004405 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224606910 IErMin= 4 ErrMin= 3.57D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-02 0.451D-01 0.658D-01 0.512D+00 0.382D+00 Coeff: -0.489D-02 0.451D-01 0.658D-01 0.512D+00 0.382D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=1.81D-05 DE=-4.40D-09 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.09D+00 4.34D-01 7.57D-01 6.25D-01 E= -2210.08224607379 Delta-E= -0.000000004691 Rises=F Damp=F DIIS: error= 8.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224607379 IErMin= 6 ErrMin= 8.91D-07 ErrMax= 8.91D-07 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03-0.146D-01 0.185D-01 0.228D+00 0.277D+00 0.491D+00 Coeff: -0.237D-03-0.146D-01 0.185D-01 0.228D+00 0.277D+00 0.491D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=4.98D-06 DE=-4.69D-09 OVMax= 6.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 4.44D-01 7.85D-01 6.57D-01 CP: 6.33D-01 E= -2210.08224607434 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224607434 IErMin= 7 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.141D-01 0.523D-02 0.822D-01 0.135D+00 0.314D+00 Coeff-Com: 0.477D+00 Coeff: 0.353D-03-0.141D-01 0.523D-02 0.822D-01 0.135D+00 0.314D+00 Coeff: 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=1.64D-06 DE=-5.50D-10 OVMax= 4.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.88D-01 6.48D-01 CP: 6.45D-01 7.23D-01 E= -2210.08224607440 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224607440 IErMin= 8 ErrMin= 8.07D-08 ErrMax= 8.07D-08 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 7.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.467D-02-0.131D-03 0.907D-02 0.264D-01 0.784D-01 Coeff-Com: 0.225D+00 0.665D+00 Coeff: 0.187D-03-0.467D-02-0.131D-03 0.907D-02 0.264D-01 0.784D-01 Coeff: 0.225D+00 0.665D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=5.06D-07 DE=-6.64D-11 OVMax= 2.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.88D-01 6.57D-01 CP: 6.61D-01 7.28D-01 8.60D-01 E= -2210.08224607445 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224607445 IErMin= 9 ErrMin= 5.63D-08 ErrMax= 5.63D-08 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-04-0.177D-02-0.852D-03-0.258D-02 0.413D-02 0.202D-01 Coeff-Com: 0.103D+00 0.491D+00 0.386D+00 Coeff: 0.959D-04-0.177D-02-0.852D-03-0.258D-02 0.413D-02 0.202D-01 Coeff: 0.103D+00 0.491D+00 0.386D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=3.49D-07 DE=-4.64D-11 OVMax= 8.07D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.16D-09 CP: 1.00D+00 1.09D+00 4.50D-01 7.89D-01 6.58D-01 CP: 6.67D-01 7.57D-01 8.95D-01 6.43D-01 E= -2210.08224607439 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224607445 IErMin=10 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.982D-04-0.594D-03-0.440D-02-0.393D-02-0.609D-02 Coeff-Com: 0.235D-01 0.191D+00 0.257D+00 0.543D+00 Coeff: 0.243D-04-0.982D-04-0.594D-03-0.440D-02-0.393D-02-0.609D-02 Coeff: 0.235D-01 0.191D+00 0.257D+00 0.543D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=1.07D-07 DE= 5.82D-11 OVMax= 4.37D-07 SCF Done: E(RB+HF-LYP) = -2210.08224607 A.U. after 10 cycles Convg = 0.5548D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054948213D+03 PE=-1.266895588931D+04 EE= 5.295208142772D+03 Leave Link 502 at Wed Jul 30 11:37:34 2008, MaxMem= 1009254400 cpu: 1479.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 11:37:55 2008, MaxMem= 1009254400 cpu: 39.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 11:38:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 11:40:38 2008, MaxMem= 1009254400 cpu: 565.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.59839812D-02 1.49888166D-02-3.94082974D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000023269 -0.000022543 -0.000007512 2 29 -0.000035567 -0.000005022 -0.000006246 3 29 0.000022022 -0.000035058 0.000029283 4 29 0.000010370 -0.000051141 0.000049798 5 29 0.000003185 0.000039902 -0.000007637 6 29 -0.000042068 -0.000014359 -0.000040892 7 29 0.000050824 -0.000021942 0.000004761 8 29 0.000065636 0.000011811 0.000011546 9 29 -0.000036898 0.000044743 0.000022855 10 29 -0.000009789 0.000059162 -0.000072709 11 7 0.000004279 0.000015552 0.000015008 12 6 0.000021587 0.000019702 -0.000009658 13 6 -0.000018529 -0.000026201 0.000005686 14 6 -0.000000916 -0.000001532 0.000006275 15 1 -0.000007122 0.000002235 0.000000629 16 6 0.000001164 -0.000003732 0.000004697 17 1 0.000004993 -0.000002238 -0.000001813 18 6 -0.000006165 -0.000002018 -0.000010729 19 1 -0.000003031 -0.000000299 0.000000610 20 1 0.000000243 -0.000004137 0.000001351 21 1 -0.000000950 -0.000002886 0.000004695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072709 RMS 0.000024828 Leave Link 716 at Wed Jul 30 11:40:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035213 RMS 0.000007148 Search for a local minimum. Step number 85 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 Trust test= 1.47D+00 RLast= 1.07D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00057 0.00127 0.00171 0.00372 0.00597 Eigenvalues --- 0.00764 0.00797 0.00925 0.01396 0.01835 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02355 0.02592 0.02941 Eigenvalues --- 0.03153 0.03998 0.05420 0.05636 0.06059 Eigenvalues --- 0.06512 0.06989 0.07683 0.07919 0.08481 Eigenvalues --- 0.09230 0.09525 0.09592 0.10249 0.10933 Eigenvalues --- 0.11438 0.11682 0.14220 0.16001 0.16003 Eigenvalues --- 0.16009 0.16138 0.17667 0.22022 0.22549 Eigenvalues --- 0.24624 0.33178 0.33630 0.33968 0.33981 Eigenvalues --- 0.36460 0.41029 0.43959 0.45459 0.45926 Eigenvalues --- 0.54616 0.637521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87697757D-07. Quartic linear search produced a step of 1.12289. Iteration 1 RMS(Cart)= 0.00252521 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71631 -0.00001 -0.00075 0.00007 -0.00068 4.71564 R2 5.00688 -0.00001 -0.00033 -0.00007 -0.00040 5.00648 R3 7.29339 0.00000 0.00181 -0.00048 0.00132 7.29472 R4 4.76119 0.00001 0.00079 -0.00020 0.00059 4.76178 R5 3.86953 -0.00002 0.00025 -0.00003 0.00022 3.86975 R6 7.52894 0.00001 -0.00027 -0.00010 -0.00037 7.52857 R7 4.64553 -0.00002 0.00114 -0.00048 0.00066 4.64619 R8 5.17792 0.00000 -0.00100 -0.00113 -0.00214 5.17578 R9 4.71141 0.00002 -0.00062 0.00083 0.00020 4.71162 R10 4.72230 -0.00001 -0.00004 -0.00004 -0.00007 4.72222 R11 4.83571 0.00001 -0.00006 0.00019 0.00013 4.83584 R12 4.80116 0.00002 0.00008 0.00019 0.00027 4.80143 R13 4.70437 0.00001 -0.00006 0.00030 0.00024 4.70462 R14 4.65862 -0.00002 -0.00018 -0.00020 -0.00038 4.65824 R15 4.68191 0.00001 -0.00030 0.00016 -0.00014 4.68177 R16 4.84552 0.00002 0.00042 0.00040 0.00081 4.84634 R17 4.76741 0.00001 0.00065 -0.00004 0.00061 4.76802 R18 4.82654 0.00000 0.00000 0.00023 0.00024 4.82678 R19 4.93309 -0.00002 0.00115 -0.00031 0.00084 4.93393 R20 4.58091 -0.00002 0.00060 -0.00028 0.00032 4.58123 R21 4.63349 0.00002 0.00051 0.00027 0.00077 4.63427 R22 4.70914 0.00001 0.00021 0.00013 0.00034 4.70948 R23 4.70723 -0.00003 -0.00072 -0.00031 -0.00102 4.70620 R24 4.76478 -0.00004 -0.00018 -0.00063 -0.00081 4.76397 R25 4.88397 -0.00002 0.00066 -0.00029 0.00037 4.88434 R26 2.57274 0.00001 -0.00006 0.00000 -0.00006 2.57268 R27 2.57349 0.00000 0.00002 -0.00001 0.00001 2.57350 R28 2.65221 0.00000 0.00002 0.00000 0.00002 2.65223 R29 2.05186 -0.00001 0.00001 0.00000 0.00001 2.05187 R30 2.65243 0.00000 -0.00001 0.00001 0.00000 2.65243 R31 2.05146 -0.00001 0.00001 0.00000 0.00001 2.05147 R32 2.66065 0.00001 -0.00002 0.00000 -0.00001 2.66064 R33 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R34 2.66063 0.00000 0.00001 0.00000 0.00001 2.66063 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R36 2.05315 0.00000 0.00001 0.00000 0.00001 2.05316 A1 1.38239 0.00000 -0.00020 0.00007 -0.00013 1.38226 A2 2.67856 0.00000 -0.00111 -0.00082 -0.00193 2.67663 A3 1.03331 0.00000 -0.00011 0.00003 -0.00008 1.03323 A4 2.32956 0.00000 -0.00045 -0.00001 -0.00046 2.32910 A5 2.17624 0.00000 0.00096 0.00055 0.00151 2.17775 A6 2.56619 0.00000 0.00113 0.00076 0.00189 2.56808 A7 1.36858 0.00000 0.00005 0.00010 0.00015 1.36872 A8 1.01862 0.00000 0.00000 0.00005 0.00005 1.01867 A9 1.76423 0.00000 -0.00009 -0.00014 -0.00023 1.76401 A10 1.63116 0.00000 0.00004 0.00003 0.00007 1.63122 A11 1.45416 0.00000 -0.00001 -0.00002 -0.00003 1.45414 A12 1.07811 0.00000 -0.00019 -0.00006 -0.00024 1.07786 A13 1.69752 0.00000 0.00010 -0.00009 0.00001 1.69753 A14 2.24292 0.00000 -0.00008 -0.00017 -0.00026 2.24266 A15 2.02391 0.00000 -0.00052 0.00018 -0.00034 2.02356 A16 1.74283 -0.00001 -0.00013 -0.00013 -0.00025 1.74258 A17 1.07797 0.00000 -0.00026 0.00001 -0.00025 1.07772 A18 1.43738 0.00000 0.00011 -0.00014 -0.00003 1.43735 A19 2.64562 0.00000 0.00030 0.00033 0.00063 2.64625 A20 1.96117 0.00000 0.00017 0.00020 0.00037 1.96155 A21 2.04813 0.00001 0.00025 0.00015 0.00040 2.04853 A22 1.68594 0.00000 -0.00009 0.00002 -0.00008 1.68586 A23 1.97279 0.00000 -0.00010 0.00006 -0.00003 1.97276 A24 2.10046 0.00000 0.00013 -0.00009 0.00004 2.10051 A25 2.20941 0.00000 0.00021 -0.00011 0.00010 2.20951 A26 1.74364 0.00000 0.00005 -0.00005 0.00000 1.74364 A27 1.46574 0.00000 -0.00010 -0.00008 -0.00018 1.46556 A28 1.10342 0.00000 -0.00022 0.00000 -0.00022 1.10320 A29 2.72169 0.00000 0.00056 -0.00003 0.00053 2.72222 A30 2.06136 0.00001 -0.00036 0.00014 -0.00021 2.06115 A31 2.04765 0.00000 -0.00027 0.00012 -0.00015 2.04750 A32 1.70897 0.00000 -0.00039 -0.00003 -0.00042 1.70855 A33 2.03696 0.00000 -0.00015 0.00002 -0.00013 2.03683 A34 1.75761 0.00000 -0.00052 0.00006 -0.00046 1.75715 A35 1.67851 0.00000 -0.00006 0.00007 0.00001 1.67852 A36 1.71691 0.00000 0.00005 0.00007 0.00011 1.71702 A37 1.07718 0.00000 -0.00001 0.00003 0.00002 1.07719 A38 1.43290 0.00000 0.00017 -0.00003 0.00015 1.43304 A39 2.09678 -0.00001 -0.00047 0.00001 -0.00047 2.09631 A40 2.48533 0.00000 -0.00011 -0.00004 -0.00015 2.48518 A41 2.02608 0.00000 -0.00007 0.00000 -0.00007 2.02601 A42 2.01955 0.00000 0.00020 -0.00002 0.00018 2.01973 A43 1.70248 0.00000 -0.00021 0.00004 -0.00017 1.70231 A44 2.02919 0.00000 0.00028 0.00009 0.00036 2.02955 A45 2.54406 0.00000 -0.00005 -0.00026 -0.00031 2.54375 A46 2.01701 -0.00001 -0.00003 -0.00003 -0.00006 2.01695 A47 2.03947 0.00000 -0.00020 0.00007 -0.00013 2.03934 A48 1.69345 0.00000 -0.00033 0.00017 -0.00016 1.69329 A49 2.10399 0.00000 0.00059 0.00003 0.00062 2.10462 A50 2.10589 0.00000 -0.00058 -0.00004 -0.00062 2.10527 A51 2.07325 0.00001 -0.00001 0.00001 0.00000 2.07325 A52 2.13404 -0.00001 0.00002 -0.00001 0.00001 2.13405 A53 2.03029 0.00000 0.00002 0.00000 0.00002 2.03030 A54 2.11885 0.00001 -0.00004 0.00001 -0.00003 2.11883 A55 2.13351 -0.00001 0.00001 -0.00001 0.00000 2.13351 A56 2.03056 0.00000 0.00001 0.00001 0.00001 2.03057 A57 2.11912 0.00000 -0.00002 0.00000 -0.00002 2.11910 A58 2.07525 0.00000 -0.00001 0.00000 -0.00001 2.07524 A59 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A60 2.11737 0.00000 0.00001 0.00000 0.00001 2.11738 A61 2.07551 0.00000 -0.00001 0.00000 -0.00001 2.07550 A62 2.09048 0.00000 0.00001 0.00000 0.00001 2.09049 A63 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10413 0.00000 0.00000 0.00000 0.00000 2.10412 D1 -0.89884 0.00000 0.00006 0.00004 0.00010 -0.89874 D2 0.34718 0.00000 0.00021 -0.00013 0.00008 0.34726 D3 2.65750 0.00000 0.00102 0.00050 0.00152 2.65902 D4 -2.37967 0.00000 0.00118 0.00033 0.00150 -2.37817 D5 0.29517 0.00000 -0.00163 0.00035 -0.00128 0.29389 D6 -0.98994 0.00000 -0.00042 0.00010 -0.00032 -0.99026 D7 -2.17156 0.00001 -0.00301 -0.00073 -0.00375 -2.17531 D8 2.82652 0.00000 -0.00180 -0.00099 -0.00279 2.82373 D9 -0.65538 0.00000 -0.00048 0.00001 -0.00047 -0.65585 D10 0.39239 0.00000 -0.00037 0.00004 -0.00033 0.39206 D11 2.26553 0.00000 -0.00162 -0.00067 -0.00230 2.26323 D12 -2.96988 0.00000 -0.00151 -0.00065 -0.00216 -2.97204 D13 1.43073 -0.00001 0.00048 -0.00014 0.00033 1.43106 D14 0.10977 0.00000 0.00124 -0.00028 0.00096 0.11073 D15 -2.69571 0.00000 -0.00017 0.00011 -0.00006 -2.69577 D16 2.26651 0.00000 0.00059 -0.00002 0.00056 2.26707 D17 -1.18230 -0.00001 -0.00422 -0.00211 -0.00633 -1.18863 D18 1.97079 -0.00001 -0.00447 -0.00225 -0.00672 1.96407 D19 -2.93338 -0.00001 -0.00242 -0.00083 -0.00325 -2.93663 D20 0.21971 -0.00001 -0.00267 -0.00097 -0.00364 0.21607 D21 2.46154 -0.00002 -0.00267 -0.00133 -0.00400 2.45754 D22 -0.66855 -0.00002 -0.00292 -0.00146 -0.00439 -0.67293 D23 1.61300 -0.00001 -0.00277 -0.00180 -0.00458 1.60842 D24 -1.51709 -0.00001 -0.00302 -0.00194 -0.00497 -1.52206 D25 -0.52983 0.00001 -0.00015 -0.00025 -0.00041 -0.53023 D26 0.47404 0.00001 -0.00002 -0.00022 -0.00024 0.47380 D27 0.24581 -0.00001 -0.00024 0.00031 0.00007 0.24588 D28 -0.97798 0.00000 0.00008 0.00028 0.00036 -0.97761 D29 0.01600 -0.00001 0.00013 0.00004 0.00017 0.01618 D30 -1.01845 0.00000 -0.00003 -0.00002 -0.00005 -1.01850 D31 1.52772 0.00000 0.00005 -0.00011 -0.00006 1.52765 D32 0.27625 0.00000 0.00007 -0.00028 -0.00021 0.27605 D33 -0.80612 0.00000 0.00038 0.00002 0.00041 -0.80572 D34 0.20031 0.00001 0.00006 0.00012 0.00017 0.20048 D35 0.26781 -0.00001 0.00054 -0.00013 0.00041 0.26822 D36 1.27424 0.00000 0.00022 -0.00004 0.00018 1.27442 D37 1.78545 0.00000 0.00044 0.00008 0.00052 1.78597 D38 0.61762 -0.00001 0.00049 0.00009 0.00058 0.61820 D39 1.13546 -0.00001 0.00051 -0.00013 0.00038 1.13584 D40 -0.03238 -0.00001 0.00056 -0.00012 0.00044 -0.03194 D41 -2.02536 0.00000 0.00001 0.00020 0.00022 -2.02514 D42 0.09760 0.00000 0.00037 0.00016 0.00053 0.09813 D43 -1.29837 0.00000 -0.00017 -0.00004 -0.00021 -1.29859 D44 0.82459 0.00000 0.00018 -0.00008 0.00010 0.82468 D45 -0.25744 0.00001 -0.00043 0.00016 -0.00028 -0.25772 D46 -1.46193 0.00000 -0.00041 -0.00007 -0.00048 -1.46240 D47 0.63273 0.00001 -0.00061 0.00024 -0.00037 0.63236 D48 -0.57176 0.00001 -0.00058 0.00002 -0.00056 -0.57232 D49 0.55963 0.00000 -0.00081 -0.00003 -0.00084 0.55879 D50 -0.62548 -0.00001 -0.00082 -0.00011 -0.00094 -0.62641 D51 -0.26420 0.00001 -0.00050 0.00012 -0.00039 -0.26459 D52 -1.44931 0.00000 -0.00052 0.00003 -0.00048 -1.44979 D53 -1.16560 0.00000 0.00174 -0.00071 0.00103 -1.16457 D54 0.12564 0.00001 0.00061 -0.00030 0.00031 0.12595 D55 -0.44357 0.00000 0.00136 -0.00026 0.00110 -0.44248 D56 0.84766 0.00001 0.00023 0.00015 0.00038 0.84804 D57 1.95550 0.00001 0.00012 -0.00020 -0.00009 1.95541 D58 1.25024 0.00001 0.00028 -0.00024 0.00004 1.25028 D59 0.73698 0.00000 0.00062 0.00007 0.00069 0.73767 D60 0.03172 0.00000 0.00078 0.00004 0.00082 0.03253 D61 0.26106 -0.00001 0.00046 -0.00016 0.00030 0.26136 D62 1.31005 0.00000 0.00024 -0.00002 0.00022 1.31027 D63 -0.86048 -0.00001 0.00014 -0.00015 -0.00001 -0.86049 D64 0.18851 0.00000 -0.00007 -0.00002 -0.00009 0.18842 D65 -1.00602 0.00001 -0.00030 0.00021 -0.00009 -1.00611 D66 -0.18473 0.00001 -0.00023 0.00007 -0.00017 -0.18489 D67 0.05386 0.00001 0.00025 0.00026 0.00051 0.05437 D68 0.87515 0.00000 0.00031 0.00012 0.00043 0.87558 D69 2.38794 0.00000 0.00057 0.00011 0.00068 2.38862 D70 0.59670 0.00000 0.00020 0.00028 0.00048 0.59718 D71 0.59924 -0.00001 0.00039 -0.00022 0.00017 0.59941 D72 -1.19200 0.00000 0.00002 -0.00005 -0.00003 -1.19203 D73 -0.58892 0.00000 -0.00062 -0.00001 -0.00063 -0.58955 D74 0.64643 0.00000 -0.00064 0.00012 -0.00052 0.64591 D75 -1.46350 0.00000 -0.00040 -0.00004 -0.00044 -1.46394 D76 -0.22815 0.00000 -0.00042 0.00009 -0.00033 -0.22848 D77 -0.87238 0.00000 0.00024 -0.00002 0.00021 -0.87216 D78 0.17048 0.00000 0.00006 -0.00010 -0.00003 0.17044 D79 0.22627 0.00000 0.00050 -0.00007 0.00043 0.22670 D80 1.26912 0.00000 0.00032 -0.00014 0.00018 1.26930 D81 1.29689 0.00000 0.00002 0.00007 0.00009 1.29699 D82 0.20661 0.00000 -0.00020 0.00000 -0.00020 0.20641 D83 0.22767 0.00000 0.00045 -0.00006 0.00039 0.22806 D84 -0.86262 0.00000 0.00023 -0.00013 0.00010 -0.86252 D85 -0.60660 0.00000 -0.00067 0.00003 -0.00064 -0.60724 D86 0.60522 0.00000 -0.00073 0.00002 -0.00071 0.60451 D87 -1.43491 0.00000 -0.00043 0.00011 -0.00032 -1.43523 D88 -0.22308 0.00000 -0.00048 0.00009 -0.00039 -0.22348 D89 -2.08923 0.00001 0.00040 0.00035 0.00075 -2.08849 D90 0.12286 0.00000 0.00063 -0.00003 0.00060 0.12346 D91 -1.37961 0.00001 0.00009 0.00038 0.00048 -1.37913 D92 0.83249 -0.00001 0.00032 0.00001 0.00033 0.83282 D93 0.44008 0.00000 -0.00102 0.00051 -0.00052 0.43957 D94 -0.28337 0.00000 -0.00104 0.00026 -0.00078 -0.28415 D95 -0.42524 0.00000 -0.00014 0.00039 0.00025 -0.42499 D96 -1.14870 0.00001 -0.00016 0.00014 -0.00001 -1.14871 D97 -3.13017 0.00000 -0.00025 -0.00014 -0.00039 -3.13056 D98 0.01025 0.00000 -0.00024 -0.00014 -0.00038 0.00987 D99 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14055 D101 3.13008 0.00000 0.00026 0.00013 0.00039 3.13047 D102 -0.01121 0.00000 0.00025 0.00012 0.00038 -0.01083 D103 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00021 D104 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D105 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14037 0.00000 0.00000 0.00000 0.00001 -3.14036 D108 0.00114 0.00000 -0.00001 0.00000 -0.00001 0.00113 D109 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D111 3.14142 0.00000 0.00000 0.00001 0.00002 3.14144 D112 -0.00034 0.00000 0.00001 0.00001 0.00002 -0.00032 D113 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D114 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D115 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D116 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012863 0.001800 NO RMS Displacement 0.002527 0.001200 NO Predicted change in Energy=-2.392861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 11:41:02 2008, MaxMem= 1009254400 cpu: 5.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662675 -0.192322 -0.064901 2 29 0 -0.861513 -0.026524 6.430454 3 29 0 2.291579 0.076679 3.997511 4 29 0 -1.936432 -0.164011 4.223500 5 29 0 0.239581 -1.320687 4.282353 6 29 0 1.436706 -1.312964 2.026055 7 29 0 -0.895125 -0.649871 2.028606 8 29 0 -1.382007 1.729934 2.585634 9 29 0 0.972139 1.094389 2.079424 10 29 0 0.147344 1.226272 4.525419 11 7 0 0.323290 -0.116237 -2.082930 12 6 0 1.364240 -0.091332 -2.959985 13 6 0 -0.947195 -0.076613 -2.571700 14 6 0 1.172606 -0.026153 -4.348813 15 1 0 2.359515 -0.123602 -2.527140 16 6 0 -1.218598 -0.010822 -3.947245 17 1 0 -1.746657 -0.098373 -1.837606 18 6 0 -0.141220 0.014942 -4.853282 19 1 0 2.032164 -0.008275 -5.011386 20 1 0 -2.247073 0.018986 -4.292930 21 1 0 -0.320710 0.065781 -5.923630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673850 0.000000 3 Cu 4.385075 3.983949 0.000000 4 Cu 5.014633 2.458658 4.240882 0.000000 5 Cu 4.511189 2.738906 2.498892 2.465035 0.000000 6 Cu 2.495408 5.131810 2.559014 4.186516 2.554221 7 Cu 2.649313 4.445892 3.815697 2.477487 2.610924 8 Cu 3.860197 4.258955 4.268709 2.564571 3.848986 9 Cu 2.519825 4.852854 2.540810 3.826280 3.349945 10 Cu 4.832081 2.493281 2.489577 2.523126 2.560194 11 N 2.047782 8.595901 6.393993 6.699230 6.478775 12 C 2.980588 9.650830 7.021035 7.905831 7.431529 13 C 2.981462 9.002701 7.325824 6.867385 7.066414 14 C 4.317354 10.969514 8.421627 9.119741 8.777436 15 H 2.991089 9.519608 6.528078 8.001746 7.231620 16 C 4.317954 10.383853 8.686090 8.203648 8.459806 17 H 2.992689 8.315615 7.098350 6.064431 6.549281 18 C 4.859815 11.306778 9.179263 9.254339 9.240602 19 H 5.135863 11.802093 9.013032 10.052717 9.555593 20 H 5.136878 10.812623 9.451672 8.524058 9.028491 21 H 5.946290 12.366259 10.259299 10.277529 10.314955 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424280 0.000000 8 Cu 4.185391 2.492149 0.000000 9 Cu 2.452349 2.555719 2.490415 0.000000 10 Cu 3.789062 3.292526 2.520983 2.584680 0.000000 11 N 4.422172 4.321345 5.302063 4.383127 6.745633 12 C 5.134026 5.504791 6.450796 5.191851 7.697284 13 C 5.324557 4.636179 5.481858 5.166047 7.298262 14 C 6.508807 6.733202 7.595817 6.528249 9.020628 15 H 4.795596 5.623563 6.601139 4.962735 7.513618 16 C 6.665323 6.018622 6.762798 6.507039 8.670769 17 H 5.151398 3.997105 4.800075 4.915043 6.769786 18 C 7.181815 6.954907 7.734223 7.104026 9.461005 19 H 7.182086 7.651284 8.508386 7.253902 9.799352 20 H 7.434641 6.498996 7.140751 7.219883 9.217052 21 H 8.257538 8.005008 8.735177 8.171802 10.523708 11 12 13 14 15 11 N 0.000000 12 C 1.361404 0.000000 13 C 1.361837 2.343868 0.000000 14 C 2.421504 1.403502 2.766629 0.000000 15 H 2.084128 1.085803 3.307344 2.176405 0.000000 16 C 2.421612 2.766265 1.403607 2.424737 3.851274 17 H 2.084510 3.307184 1.085591 3.851425 4.163741 18 C 2.812086 2.421215 2.421486 1.407948 3.418158 19 H 3.392309 2.158997 3.851405 1.085432 2.508373 20 H 3.392514 3.851039 2.159040 3.420434 4.935484 21 H 3.898569 3.412760 3.412945 2.172209 4.330775 16 17 18 19 20 16 C 0.000000 17 H 2.176486 0.000000 18 C 1.407945 3.418270 0.000000 19 H 3.420505 4.935634 2.179251 0.000000 20 H 1.085425 2.508547 2.179135 4.339216 0.000000 21 H 2.172134 4.330804 1.086483 2.524616 2.524331 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039970 0.0886910 0.0810479 Leave Link 202 at Wed Jul 30 11:41:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.5634694949 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 11:41:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 11:41:40 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:41:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 11:42:03 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08222393493 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08222393493 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 9.07D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=1.22D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.42D-05 CP: 1.00D+00 E= -2210.08224598795 Delta-E= -0.000022053014 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224598795 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 9.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.105D+01 Coeff: -0.460D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.43D-04 DE=-2.21D-05 OVMax= 3.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.97D-06 CP: 1.00D+00 1.09D+00 E= -2210.08224575850 Delta-E= 0.000000229446 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224598795 IErMin= 3 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 8.25D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.765D+00 0.281D+00 Coeff: -0.456D-01 0.765D+00 0.281D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.71D-04 DE= 2.29D-07 OVMax= 2.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 1.10D+00 4.40D-01 E= -2210.08224640367 Delta-E= -0.000000645166 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224640367 IErMin= 4 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.151D+00 0.141D+00 0.720D+00 Coeff: -0.121D-01 0.151D+00 0.141D+00 0.720D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=4.96D-05 DE=-6.45D-07 OVMax= 9.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.10D+00 4.42D-01 6.66D-01 E= -2210.08224641446 Delta-E= -0.000000010794 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224641446 IErMin= 4 ErrMin= 5.72D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.393D-01 0.754D-01 0.528D+00 0.362D+00 Coeff: -0.467D-02 0.393D-01 0.754D-01 0.528D+00 0.362D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.25D-07 MaxDP=2.73D-05 DE=-1.08D-08 OVMax= 5.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.10D+00 4.41D-01 7.66D-01 6.17D-01 E= -2210.08224642715 Delta-E= -0.000000012687 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224642715 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03-0.156D-01 0.230D-01 0.225D+00 0.262D+00 0.505D+00 Coeff: -0.121D-03-0.156D-01 0.230D-01 0.225D+00 0.262D+00 0.505D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=7.20D-06 DE=-1.27D-08 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.10D+00 4.53D-01 7.93D-01 6.35D-01 CP: 6.50D-01 E= -2210.08224642851 Delta-E= -0.000000001358 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224642851 IErMin= 7 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.136D-01 0.734D-02 0.805D-01 0.128D+00 0.314D+00 Coeff-Com: 0.483D+00 Coeff: 0.372D-03-0.136D-01 0.734D-02 0.805D-01 0.128D+00 0.314D+00 Coeff: 0.483D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.35D-06 DE=-1.36D-09 OVMax= 7.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.44D-08 CP: 1.00D+00 1.10D+00 4.59D-01 7.95D-01 6.32D-01 CP: 6.63D-01 7.54D-01 E= -2210.08224642857 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224642857 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.444D-02 0.274D-04 0.759D-02 0.254D-01 0.781D-01 Coeff-Com: 0.246D+00 0.647D+00 Coeff: 0.191D-03-0.444D-02 0.274D-04 0.759D-02 0.254D-01 0.781D-01 Coeff: 0.246D+00 0.647D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=7.23D-07 DE=-6.00D-11 OVMax= 4.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.10D+00 4.59D-01 7.95D-01 6.41D-01 CP: 6.80D-01 7.70D-01 8.47D-01 E= -2210.08224642862 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224642862 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 7.92D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.188D-02-0.982D-03-0.318D-02 0.500D-02 0.232D-01 Coeff-Com: 0.129D+00 0.512D+00 0.337D+00 Coeff: 0.107D-03-0.188D-02-0.982D-03-0.318D-02 0.500D-02 0.232D-01 Coeff: 0.129D+00 0.512D+00 0.337D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.81D-07 DE=-4.91D-11 OVMax= 1.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.10D+00 4.58D-01 7.96D-01 6.43D-01 CP: 6.86D-01 7.95D-01 8.93D-01 5.59D-01 E= -2210.08224642867 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224642867 IErMin=10 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 7.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.541D-05-0.764D-03-0.491D-02-0.445D-02-0.789D-02 Coeff-Com: 0.248D-01 0.184D+00 0.220D+00 0.589D+00 Coeff: 0.220D-04-0.541D-05-0.764D-03-0.491D-02-0.445D-02-0.789D-02 Coeff: 0.248D-01 0.184D+00 0.220D+00 0.589D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=1.67D-07 DE=-5.73D-11 OVMax= 8.66D-07 SCF Done: E(RB+HF-LYP) = -2210.08224643 A.U. after 10 cycles Convg = 0.9494D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055047407D+03 PE=-1.266886236392D+04 EE= 5.295161600593D+03 Leave Link 502 at Wed Jul 30 11:48:53 2008, MaxMem= 1009254400 cpu: 1560.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 11:49:15 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 11:49:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 11:51:58 2008, MaxMem= 1009254400 cpu: 564.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.59918853D-02 1.43530066D-02-3.94084037D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000012629 -0.000016637 -0.000030719 2 29 -0.000044530 -0.000000578 -0.000017428 3 29 0.000015864 -0.000034340 0.000022099 4 29 0.000021520 -0.000035483 0.000056471 5 29 0.000011269 0.000023045 -0.000022915 6 29 -0.000050425 0.000008793 -0.000003612 7 29 0.000059039 -0.000023702 0.000019838 8 29 0.000033518 0.000008014 0.000014927 9 29 -0.000008347 0.000007434 0.000004834 10 29 -0.000005887 0.000058553 -0.000070321 11 7 -0.000027109 0.000025515 0.000035259 12 6 0.000043591 0.000020168 -0.000012843 13 6 -0.000024113 -0.000025420 -0.000007433 14 6 0.000000308 -0.000001682 0.000011848 15 1 -0.000010183 0.000002247 0.000001517 16 6 0.000002654 -0.000003676 0.000007207 17 1 0.000007787 -0.000002623 -0.000002343 18 6 -0.000008792 -0.000001899 -0.000016503 19 1 -0.000003906 -0.000000464 0.000001115 20 1 0.000000960 -0.000004297 0.000002051 21 1 -0.000000590 -0.000002969 0.000006951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070321 RMS 0.000023890 Leave Link 716 at Wed Jul 30 11:52:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033322 RMS 0.000007546 Search for a local minimum. Step number 86 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 Trust test= 1.48D+00 RLast= 1.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00123 0.00166 0.00359 0.00562 Eigenvalues --- 0.00754 0.00793 0.00870 0.01409 0.01583 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02352 0.02485 0.02863 Eigenvalues --- 0.03148 0.03840 0.04717 0.05428 0.06090 Eigenvalues --- 0.06804 0.07149 0.07651 0.07932 0.08580 Eigenvalues --- 0.09161 0.09507 0.09628 0.10210 0.10922 Eigenvalues --- 0.11423 0.11677 0.14715 0.16001 0.16003 Eigenvalues --- 0.16010 0.16139 0.18008 0.22023 0.22575 Eigenvalues --- 0.24582 0.33178 0.33630 0.33968 0.33980 Eigenvalues --- 0.36447 0.41029 0.43963 0.45460 0.45923 Eigenvalues --- 0.54612 0.638621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.98995282D-07. Quartic linear search produced a step of 0.74376. Iteration 1 RMS(Cart)= 0.00225293 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71564 0.00000 -0.00050 0.00008 -0.00043 4.71521 R2 5.00648 0.00000 -0.00030 0.00001 -0.00029 5.00618 R3 7.29472 0.00000 0.00098 -0.00175 -0.00076 7.29395 R4 4.76178 0.00000 0.00044 -0.00033 0.00011 4.76189 R5 3.86975 -0.00002 0.00016 -0.00014 0.00003 3.86977 R6 7.52857 0.00001 -0.00027 0.00053 0.00026 7.52883 R7 4.64619 -0.00003 0.00049 -0.00086 -0.00037 4.64582 R8 5.17578 0.00000 -0.00159 0.00004 -0.00155 5.17423 R9 4.71162 0.00002 0.00015 0.00085 0.00100 4.71262 R10 4.72222 -0.00001 -0.00006 -0.00027 -0.00032 4.72190 R11 4.83584 0.00000 0.00010 0.00046 0.00056 4.83639 R12 4.80143 0.00001 0.00020 -0.00011 0.00010 4.80153 R13 4.70462 0.00001 0.00018 0.00063 0.00081 4.70543 R14 4.65824 -0.00002 -0.00029 -0.00026 -0.00055 4.65769 R15 4.68177 0.00001 -0.00011 0.00025 0.00014 4.68191 R16 4.84634 0.00002 0.00060 0.00043 0.00103 4.84737 R17 4.76802 0.00000 0.00045 -0.00016 0.00030 4.76831 R18 4.82678 -0.00001 0.00018 0.00057 0.00075 4.82752 R19 4.93393 -0.00002 0.00062 -0.00098 -0.00035 4.93358 R20 4.58123 -0.00002 0.00024 -0.00040 -0.00017 4.58106 R21 4.63427 0.00000 0.00058 0.00005 0.00063 4.63489 R22 4.70948 0.00001 0.00025 0.00009 0.00034 4.70982 R23 4.70620 -0.00002 -0.00076 -0.00045 -0.00121 4.70499 R24 4.76397 -0.00003 -0.00060 -0.00046 -0.00107 4.76290 R25 4.88434 -0.00001 0.00027 -0.00054 -0.00027 4.88407 R26 2.57268 0.00002 -0.00004 0.00003 -0.00001 2.57267 R27 2.57350 0.00001 0.00001 0.00000 0.00001 2.57350 R28 2.65223 -0.00001 0.00002 -0.00001 0.00000 2.65224 R29 2.05187 -0.00001 0.00001 -0.00001 0.00000 2.05187 R30 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R31 2.05147 -0.00001 0.00001 -0.00001 0.00000 2.05147 R32 2.66064 0.00001 -0.00001 0.00001 0.00000 2.66064 R33 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R34 2.66063 0.00001 0.00000 0.00000 0.00000 2.66063 R35 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R36 2.05316 -0.00001 0.00001 -0.00001 0.00000 2.05315 A1 1.38226 0.00000 -0.00010 0.00024 0.00015 1.38241 A2 2.67663 0.00000 -0.00143 -0.00040 -0.00184 2.67479 A3 1.03323 0.00000 -0.00006 0.00010 0.00004 1.03327 A4 2.32910 0.00000 -0.00034 -0.00001 -0.00036 2.32874 A5 2.17775 0.00000 0.00112 0.00005 0.00118 2.17893 A6 2.56808 -0.00001 0.00140 0.00037 0.00178 2.56986 A7 1.36872 0.00000 0.00011 -0.00002 0.00008 1.36881 A8 1.01867 0.00000 0.00004 -0.00004 0.00000 1.01867 A9 1.76401 0.00000 -0.00017 0.00003 -0.00014 1.76386 A10 1.63122 0.00000 0.00005 -0.00010 -0.00004 1.63118 A11 1.45414 0.00000 -0.00002 -0.00008 -0.00010 1.45404 A12 1.07786 0.00000 -0.00018 0.00001 -0.00017 1.07769 A13 1.69753 0.00000 0.00001 -0.00002 -0.00002 1.69751 A14 2.24266 0.00000 -0.00019 0.00002 -0.00017 2.24249 A15 2.02356 0.00000 -0.00025 0.00026 0.00000 2.02357 A16 1.74258 0.00000 -0.00019 -0.00021 -0.00040 1.74218 A17 1.07772 0.00001 -0.00019 0.00011 -0.00008 1.07764 A18 1.43735 0.00000 -0.00002 -0.00007 -0.00009 1.43726 A19 2.64625 0.00000 0.00047 0.00022 0.00069 2.64693 A20 1.96155 0.00000 0.00028 0.00009 0.00037 1.96192 A21 2.04853 0.00000 0.00030 0.00018 0.00048 2.04901 A22 1.68586 0.00000 -0.00006 0.00018 0.00012 1.68598 A23 1.97276 0.00000 -0.00002 0.00016 0.00013 1.97289 A24 2.10051 0.00000 0.00003 -0.00014 -0.00011 2.10040 A25 2.20951 0.00000 0.00008 -0.00032 -0.00025 2.20927 A26 1.74364 0.00000 0.00000 -0.00014 -0.00014 1.74350 A27 1.46556 0.00000 -0.00013 -0.00027 -0.00040 1.46516 A28 1.10320 0.00000 -0.00016 0.00012 -0.00004 1.10316 A29 2.72222 0.00000 0.00040 -0.00034 0.00006 2.72228 A30 2.06115 0.00001 -0.00016 0.00028 0.00012 2.06127 A31 2.04750 0.00000 -0.00011 0.00033 0.00022 2.04772 A32 1.70855 0.00000 -0.00031 0.00006 -0.00026 1.70829 A33 2.03683 0.00000 -0.00010 -0.00003 -0.00013 2.03669 A34 1.75715 0.00000 -0.00034 0.00031 -0.00003 1.75712 A35 1.67852 0.00000 0.00001 0.00027 0.00028 1.67880 A36 1.71702 0.00000 0.00008 0.00003 0.00012 1.71714 A37 1.07719 0.00000 0.00001 0.00012 0.00013 1.07733 A38 1.43304 0.00000 0.00011 0.00002 0.00013 1.43317 A39 2.09631 0.00000 -0.00035 0.00021 -0.00013 2.09618 A40 2.48518 0.00000 -0.00011 0.00006 -0.00006 2.48512 A41 2.02601 0.00000 -0.00005 0.00018 0.00013 2.02614 A42 2.01973 0.00000 0.00013 0.00000 0.00013 2.01987 A43 1.70231 0.00000 -0.00013 0.00036 0.00023 1.70254 A44 2.02955 0.00000 0.00027 -0.00001 0.00026 2.02981 A45 2.54375 0.00000 -0.00023 -0.00019 -0.00042 2.54333 A46 2.01695 -0.00001 -0.00004 -0.00016 -0.00020 2.01675 A47 2.03934 0.00000 -0.00009 -0.00007 -0.00016 2.03919 A48 1.69329 0.00000 -0.00012 0.00020 0.00007 1.69336 A49 2.10462 -0.00003 0.00046 -0.00017 0.00029 2.10491 A50 2.10527 0.00003 -0.00046 0.00016 -0.00030 2.10497 A51 2.07325 0.00001 0.00000 0.00001 0.00001 2.07326 A52 2.13405 -0.00001 0.00001 -0.00001 -0.00001 2.13404 A53 2.03030 0.00000 0.00001 -0.00002 -0.00001 2.03030 A54 2.11883 0.00001 -0.00002 0.00003 0.00001 2.11884 A55 2.13351 -0.00001 0.00000 -0.00001 -0.00001 2.13350 A56 2.03057 0.00000 0.00001 0.00000 0.00001 2.03058 A57 2.11910 0.00001 -0.00001 0.00001 0.00000 2.11910 A58 2.07524 0.00000 -0.00001 0.00001 0.00000 2.07524 A59 2.09057 0.00000 0.00000 0.00000 0.00000 2.09056 A60 2.11738 0.00000 0.00001 -0.00001 0.00000 2.11738 A61 2.07550 0.00000 -0.00001 0.00001 0.00000 2.07550 A62 2.09049 0.00000 0.00001 0.00000 0.00000 2.09049 A63 2.11720 0.00000 0.00000 0.00000 0.00000 2.11719 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10412 0.00000 0.00000 0.00001 0.00000 2.10413 D1 -0.89874 0.00000 0.00007 0.00017 0.00024 -0.89850 D2 0.34726 0.00000 0.00006 -0.00026 -0.00021 0.34705 D3 2.65902 0.00000 0.00113 0.00046 0.00158 2.66060 D4 -2.37817 0.00000 0.00112 0.00003 0.00114 -2.37703 D5 0.29389 0.00001 -0.00095 0.00117 0.00022 0.29411 D6 -0.99026 0.00000 -0.00024 0.00045 0.00021 -0.99005 D7 -2.17531 0.00001 -0.00279 0.00058 -0.00221 -2.17753 D8 2.82373 0.00001 -0.00207 -0.00015 -0.00222 2.82150 D9 -0.65585 0.00000 -0.00035 0.00014 -0.00021 -0.65606 D10 0.39206 0.00000 -0.00025 0.00015 -0.00010 0.39197 D11 2.26323 0.00001 -0.00171 -0.00020 -0.00191 2.26131 D12 -2.97204 0.00001 -0.00161 -0.00019 -0.00180 -2.97384 D13 1.43106 -0.00001 0.00025 -0.00033 -0.00008 1.43098 D14 0.11073 -0.00001 0.00071 -0.00098 -0.00026 0.11046 D15 -2.69577 0.00000 -0.00005 -0.00008 -0.00014 -2.69591 D16 2.26707 0.00000 0.00042 -0.00073 -0.00031 2.26676 D17 -1.18863 -0.00001 -0.00471 -0.00102 -0.00572 -1.19436 D18 1.96407 -0.00001 -0.00500 -0.00116 -0.00616 1.95792 D19 -2.93663 -0.00001 -0.00242 -0.00019 -0.00261 -2.93925 D20 0.21607 -0.00001 -0.00271 -0.00034 -0.00305 0.21303 D21 2.45754 -0.00001 -0.00297 -0.00061 -0.00358 2.45397 D22 -0.67293 -0.00002 -0.00326 -0.00075 -0.00401 -0.67695 D23 1.60842 -0.00001 -0.00341 -0.00086 -0.00426 1.60415 D24 -1.52206 -0.00001 -0.00369 -0.00100 -0.00470 -1.52676 D25 -0.53023 0.00001 -0.00030 0.00006 -0.00024 -0.53047 D26 0.47380 0.00001 -0.00018 0.00001 -0.00017 0.47363 D27 0.24588 -0.00001 0.00005 0.00023 0.00028 0.24616 D28 -0.97761 0.00000 0.00027 0.00013 0.00040 -0.97722 D29 0.01618 -0.00001 0.00013 -0.00022 -0.00009 0.01609 D30 -1.01850 0.00000 -0.00004 -0.00017 -0.00021 -1.01871 D31 1.52765 0.00000 -0.00005 -0.00019 -0.00023 1.52742 D32 0.27605 0.00000 -0.00015 -0.00018 -0.00033 0.27571 D33 -0.80572 0.00000 0.00030 -0.00010 0.00021 -0.80551 D34 0.20048 0.00000 0.00013 0.00021 0.00034 0.20082 D35 0.26822 -0.00001 0.00031 -0.00028 0.00003 0.26825 D36 1.27442 0.00000 0.00013 0.00002 0.00016 1.27458 D37 1.78597 0.00000 0.00039 -0.00037 0.00001 1.78599 D38 0.61820 -0.00001 0.00043 -0.00035 0.00008 0.61827 D39 1.13584 0.00000 0.00028 -0.00050 -0.00022 1.13562 D40 -0.03194 -0.00001 0.00033 -0.00048 -0.00016 -0.03210 D41 -2.02514 0.00000 0.00016 0.00006 0.00022 -2.02491 D42 0.09813 0.00000 0.00039 -0.00013 0.00027 0.09840 D43 -1.29859 0.00000 -0.00016 -0.00003 -0.00019 -1.29877 D44 0.82468 0.00000 0.00007 -0.00021 -0.00014 0.82454 D45 -0.25772 0.00001 -0.00021 0.00032 0.00011 -0.25761 D46 -1.46240 0.00000 -0.00035 0.00019 -0.00017 -1.46257 D47 0.63236 0.00001 -0.00027 0.00049 0.00021 0.63258 D48 -0.57232 0.00001 -0.00042 0.00035 -0.00007 -0.57239 D49 0.55879 0.00000 -0.00062 0.00031 -0.00031 0.55848 D50 -0.62641 0.00000 -0.00070 0.00013 -0.00057 -0.62698 D51 -0.26459 0.00001 -0.00029 0.00024 -0.00004 -0.26463 D52 -1.44979 0.00000 -0.00036 0.00005 -0.00030 -1.45010 D53 -1.16457 0.00000 0.00077 -0.00135 -0.00058 -1.16514 D54 0.12595 0.00000 0.00023 -0.00044 -0.00021 0.12574 D55 -0.44248 0.00000 0.00082 -0.00091 -0.00009 -0.44257 D56 0.84804 0.00001 0.00028 -0.00001 0.00027 0.84831 D57 1.95541 0.00001 -0.00006 -0.00001 -0.00007 1.95535 D58 1.25028 0.00001 0.00003 -0.00022 -0.00019 1.25009 D59 0.73767 0.00000 0.00051 -0.00010 0.00041 0.73808 D60 0.03253 0.00000 0.00061 -0.00031 0.00029 0.03283 D61 0.26136 -0.00001 0.00022 -0.00034 -0.00011 0.26125 D62 1.31027 0.00000 0.00016 -0.00025 -0.00009 1.31018 D63 -0.86049 -0.00001 -0.00001 -0.00011 -0.00011 -0.86060 D64 0.18842 0.00000 -0.00007 -0.00002 -0.00009 0.18833 D65 -1.00611 0.00001 -0.00007 0.00054 0.00047 -1.00563 D66 -0.18489 0.00001 -0.00012 0.00037 0.00024 -0.18465 D67 0.05437 0.00000 0.00038 0.00032 0.00070 0.05506 D68 0.87558 0.00000 0.00032 0.00015 0.00047 0.87605 D69 2.38862 0.00000 0.00051 -0.00022 0.00029 2.38891 D70 0.59718 0.00000 0.00036 0.00033 0.00069 0.59787 D71 0.59941 0.00000 0.00013 -0.00056 -0.00043 0.59898 D72 -1.19203 0.00000 -0.00003 -0.00001 -0.00003 -1.19206 D73 -0.58955 0.00000 -0.00047 0.00041 -0.00006 -0.58960 D74 0.64591 0.00000 -0.00039 0.00059 0.00020 0.64611 D75 -1.46394 0.00000 -0.00032 0.00034 0.00002 -1.46392 D76 -0.22848 0.00000 -0.00024 0.00052 0.00028 -0.22821 D77 -0.87216 0.00000 0.00016 -0.00033 -0.00017 -0.87234 D78 0.17044 0.00000 -0.00003 -0.00015 -0.00018 0.17026 D79 0.22670 0.00000 0.00032 -0.00049 -0.00017 0.22653 D80 1.26930 0.00000 0.00014 -0.00031 -0.00017 1.26913 D81 1.29699 0.00000 0.00007 -0.00011 -0.00004 1.29695 D82 0.20641 0.00000 -0.00015 -0.00009 -0.00024 0.20617 D83 0.22806 0.00000 0.00029 -0.00050 -0.00020 0.22785 D84 -0.86252 0.00000 0.00007 -0.00048 -0.00041 -0.86293 D85 -0.60724 0.00000 -0.00048 0.00035 -0.00012 -0.60736 D86 0.60451 0.00000 -0.00053 0.00055 0.00002 0.60453 D87 -1.43523 0.00000 -0.00024 0.00030 0.00007 -1.43516 D88 -0.22348 0.00000 -0.00029 0.00050 0.00021 -0.22327 D89 -2.08849 0.00000 0.00055 0.00013 0.00068 -2.08781 D90 0.12346 -0.00001 0.00045 -0.00030 0.00015 0.12361 D91 -1.37913 0.00000 0.00036 0.00035 0.00070 -1.37843 D92 0.83282 -0.00001 0.00025 -0.00008 0.00017 0.83299 D93 0.43957 0.00000 -0.00039 0.00094 0.00055 0.44012 D94 -0.28415 0.00001 -0.00058 0.00091 0.00033 -0.28382 D95 -0.42499 0.00000 0.00018 0.00032 0.00050 -0.42450 D96 -1.14871 0.00001 -0.00001 0.00029 0.00028 -1.14843 D97 -3.13056 0.00000 -0.00029 -0.00014 -0.00043 -3.13099 D98 0.00987 0.00000 -0.00028 -0.00014 -0.00043 0.00945 D99 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 3.13047 0.00000 0.00029 0.00014 0.00043 3.13090 D102 -0.01083 0.00000 0.00028 0.00013 0.00041 -0.01042 D103 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D104 -3.14151 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D105 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14036 D108 0.00113 0.00000 -0.00001 0.00000 -0.00001 0.00112 D109 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D111 3.14144 0.00000 0.00001 0.00001 0.00002 3.14146 D112 -0.00032 0.00000 0.00002 0.00001 0.00003 -0.00029 D113 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D114 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D115 -3.14155 0.00000 0.00001 0.00000 0.00000 -3.14155 D116 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00027 0.00000 -0.00001 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011668 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-2.260516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 11:52:21 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662481 -0.190294 -0.064833 2 29 0 -0.862286 -0.027870 6.430213 3 29 0 2.291630 0.070713 3.997924 4 29 0 -1.937208 -0.159927 4.223146 5 29 0 0.235996 -1.321295 4.281272 6 29 0 1.433541 -1.315041 2.024747 7 29 0 -0.896537 -0.646138 2.027944 8 29 0 -1.377148 1.734640 2.587064 9 29 0 0.974841 1.093713 2.080761 10 29 0 0.149823 1.225427 4.526541 11 7 0 0.323482 -0.115166 -2.082976 12 6 0 1.364354 -0.088099 -2.960046 13 6 0 -0.947110 -0.078863 -2.571736 14 6 0 1.172540 -0.024003 -4.348902 15 1 0 2.359704 -0.117746 -2.527192 16 6 0 -1.218691 -0.014335 -3.947306 17 1 0 -1.746505 -0.102277 -1.837622 18 6 0 -0.141390 0.013664 -4.853370 19 1 0 2.032043 -0.004313 -5.011494 20 1 0 -2.247239 0.012812 -4.292994 21 1 0 -0.321012 0.063595 -5.923737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673598 0.000000 3 Cu 4.385002 3.984085 0.000000 4 Cu 5.014585 2.458462 4.241107 0.000000 5 Cu 4.511062 2.738086 2.498721 2.464745 0.000000 6 Cu 2.495182 5.131838 2.559308 4.186789 2.554616 7 Cu 2.649159 4.445605 3.815640 2.477562 2.610738 8 Cu 3.859794 4.259263 4.268386 2.565116 3.848547 9 Cu 2.519884 4.852907 2.540861 3.826416 3.349687 10 Cu 4.831956 2.493809 2.490008 2.523282 2.559957 11 N 2.047795 8.595815 6.394177 6.699246 6.478121 12 C 2.980827 9.650829 7.021282 7.905930 7.431733 13 C 2.981235 9.002493 7.326135 6.867117 7.064496 14 C 4.317529 10.969495 8.422044 9.119705 8.777242 15 H 2.991496 9.519685 6.528192 8.002019 7.232832 16 C 4.317797 10.383646 8.686557 8.203277 8.457763 17 H 2.992280 8.315315 7.098595 6.064042 6.546539 18 C 4.859824 11.306664 9.179774 9.254093 9.239384 19 H 5.136122 11.802132 9.013469 10.052748 9.555926 20 H 5.136639 10.812349 9.452196 8.523532 9.025759 21 H 5.946299 12.366139 10.259888 10.277222 10.313602 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424192 0.000000 8 Cu 4.185300 2.492330 0.000000 9 Cu 2.452681 2.555764 2.489776 0.000000 10 Cu 3.789577 3.292509 2.520419 2.584539 0.000000 11 N 4.421008 4.320884 5.303131 4.384332 6.746337 12 C 5.134036 5.504823 6.450476 5.192123 7.697364 13 C 5.321963 4.634805 5.485156 5.168614 7.299998 14 C 6.508325 6.732925 7.596140 6.529084 9.021114 15 H 4.797024 5.624195 6.599319 4.961725 7.512845 16 C 6.662701 6.017189 6.766241 6.509759 8.672712 17 H 5.147949 3.995100 4.805053 4.918317 6.772106 18 C 7.180136 6.953996 7.736208 7.105959 9.462341 19 H 7.182262 7.651287 8.507915 7.254200 9.799445 20 H 7.431365 6.497142 7.145414 7.223220 9.219573 21 H 8.255754 8.004009 8.737364 8.173883 10.525200 11 12 13 14 15 11 N 0.000000 12 C 1.361396 0.000000 13 C 1.361840 2.343872 0.000000 14 C 2.421493 1.403503 2.766630 0.000000 15 H 2.084115 1.085800 3.307343 2.176413 0.000000 16 C 2.421609 2.766270 1.403607 2.424739 3.851277 17 H 2.084516 3.307186 1.085589 3.851425 4.163736 18 C 2.812078 2.421218 2.421487 1.407948 3.418164 19 H 3.392298 2.158997 3.851406 1.085431 2.508383 20 H 3.392515 3.851044 2.159043 3.420434 4.935486 21 H 3.898560 3.412760 3.412946 2.172205 4.330778 16 17 18 19 20 16 C 0.000000 17 H 2.176486 0.000000 18 C 1.407947 3.418271 0.000000 19 H 3.420507 4.935634 2.179251 0.000000 20 H 1.085425 2.508552 2.179133 4.339215 0.000000 21 H 2.172137 4.330806 1.086481 2.524611 2.524332 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039964 0.0886833 0.0810528 Leave Link 202 at Wed Jul 30 11:52:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.5752704358 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 11:52:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 11:53:00 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:53:11 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 11:53:22 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08222855170 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08222855170 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 7.21D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=1.02D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-05 CP: 1.00D+00 E= -2210.08224641237 Delta-E= -0.000017860667 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224641237 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 7.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.105D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=1.97D-04 DE=-1.79D-05 OVMax= 2.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.40D-06 CP: 1.00D+00 1.09D+00 E= -2210.08224631220 Delta-E= 0.000000100166 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224641237 IErMin= 3 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.763D+00 0.284D+00 Coeff: -0.472D-01 0.763D+00 0.284D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=1.33D-04 DE= 1.00D-07 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.10D+00 4.52D-01 E= -2210.08224674007 Delta-E= -0.000000427867 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224674007 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.133D+00 0.145D+00 0.733D+00 Coeff: -0.114D-01 0.133D+00 0.145D+00 0.733D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=4.09D-05 DE=-4.28D-07 OVMax= 7.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.10D+00 4.44D-01 6.82D-01 E= -2210.08224674765 Delta-E= -0.000000007576 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224674765 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.381D-01 0.847D-01 0.540D+00 0.342D+00 Coeff: -0.471D-02 0.381D-01 0.847D-01 0.540D+00 0.342D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=2.14D-05 DE=-7.58D-09 OVMax= 4.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 1.10D+00 4.48D-01 7.74D-01 6.06D-01 E= -2210.08224675718 Delta-E= -0.000000009531 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224675718 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 9.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-04-0.159D-01 0.264D-01 0.213D+00 0.246D+00 0.530D+00 Coeff: -0.213D-04-0.159D-01 0.264D-01 0.213D+00 0.246D+00 0.530D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=5.20D-06 DE=-9.53D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.10D+00 4.64D-01 8.01D-01 6.10D-01 CP: 6.58D-01 E= -2210.08224675814 Delta-E= -0.000000000964 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224675814 IErMin= 7 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.130D-01 0.951D-02 0.798D-01 0.125D+00 0.322D+00 Coeff-Com: 0.476D+00 Coeff: 0.368D-03-0.130D-01 0.951D-02 0.798D-01 0.125D+00 0.322D+00 Coeff: 0.476D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=1.86D-06 DE=-9.64D-10 OVMax= 5.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.10D+00 4.69D-01 8.01D-01 6.13D-01 CP: 6.69D-01 7.50D-01 E= -2210.08224675826 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224675826 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.551D-02 0.133D-02 0.150D-01 0.379D-01 0.112D+00 Coeff-Com: 0.313D+00 0.526D+00 Coeff: 0.224D-03-0.551D-02 0.133D-02 0.150D-01 0.379D-01 0.112D+00 Coeff: 0.313D+00 0.526D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=7.67D-07 DE=-1.16D-10 OVMax= 3.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.10D+00 4.69D-01 8.01D-01 6.22D-01 CP: 6.80D-01 7.80D-01 6.60D-01 E= -2210.08224675818 Delta-E= 0.000000000077 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08224675826 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.206D-02-0.923D-03-0.235D-02 0.740D-02 0.301D-01 Coeff-Com: 0.155D+00 0.440D+00 0.373D+00 Coeff: 0.116D-03-0.206D-02-0.923D-03-0.235D-02 0.740D-02 0.301D-01 Coeff: 0.155D+00 0.440D+00 0.373D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.51D-07 DE= 7.73D-11 OVMax= 1.48D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.10D+00 4.68D-01 8.02D-01 6.24D-01 CP: 6.90D-01 7.89D-01 7.73D-01 5.26D-01 E= -2210.08224675823 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08224675826 IErMin=10 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 8.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.246D-03-0.863D-03-0.445D-02-0.268D-02-0.301D-02 Coeff-Com: 0.435D-01 0.181D+00 0.214D+00 0.573D+00 Coeff: 0.320D-04-0.246D-03-0.863D-03-0.445D-02-0.268D-02-0.301D-02 Coeff: 0.435D-01 0.181D+00 0.214D+00 0.573D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=1.44D-07 DE=-5.00D-11 OVMax= 4.09D-07 SCF Done: E(RB+HF-LYP) = -2210.08224676 A.U. after 10 cycles Convg = 0.7998D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054996261D+03 PE=-1.266888606906D+04 EE= 5.295173555604D+03 Leave Link 502 at Wed Jul 30 11:59:51 2008, MaxMem= 1009254400 cpu: 1494.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:00:12 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:00:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 12:02:57 2008, MaxMem= 1009254400 cpu: 570.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.60972836D-02 1.37613455D-02-3.94086533D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000003459 -0.000018809 -0.000045314 2 29 -0.000035363 0.000012918 -0.000017280 3 29 -0.000000172 -0.000027770 0.000014564 4 29 0.000014405 -0.000021011 0.000035442 5 29 0.000026532 0.000004349 -0.000031999 6 29 -0.000042751 0.000030935 0.000033539 7 29 0.000042838 -0.000011363 0.000029203 8 29 -0.000005672 0.000002930 0.000013592 9 29 0.000022981 -0.000025242 -0.000013148 10 29 0.000009961 0.000038750 -0.000045497 11 7 -0.000042397 0.000033698 0.000041264 12 6 0.000044124 0.000020918 -0.000009561 13 6 -0.000019597 -0.000024984 -0.000017635 14 6 0.000000232 -0.000001483 0.000011270 15 1 -0.000008684 0.000002129 0.000001325 16 6 0.000002322 -0.000003468 0.000007105 17 1 0.000006752 -0.000002710 -0.000001235 18 6 -0.000007684 -0.000001974 -0.000014524 19 1 -0.000003700 -0.000000428 0.000000749 20 1 0.000000446 -0.000004360 0.000002141 21 1 -0.000001111 -0.000003026 0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045497 RMS 0.000021769 Leave Link 716 at Wed Jul 30 12:03:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049013 RMS 0.000007742 Search for a local minimum. Step number 87 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Trust test= 1.46D+00 RLast= 1.43D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00116 0.00152 0.00341 0.00529 Eigenvalues --- 0.00750 0.00786 0.00863 0.01298 0.01505 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02343 0.02405 0.02831 Eigenvalues --- 0.03144 0.03557 0.04315 0.05428 0.06115 Eigenvalues --- 0.06897 0.07497 0.07635 0.07986 0.08688 Eigenvalues --- 0.09148 0.09513 0.09703 0.10196 0.10918 Eigenvalues --- 0.11428 0.11675 0.15114 0.16001 0.16003 Eigenvalues --- 0.16017 0.16140 0.18201 0.22023 0.22573 Eigenvalues --- 0.24528 0.33178 0.33628 0.33968 0.33974 Eigenvalues --- 0.36421 0.41029 0.43968 0.45452 0.45922 Eigenvalues --- 0.54603 0.636171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.92860778D-07. Quartic linear search produced a step of 0.77026. Iteration 1 RMS(Cart)= 0.00165736 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71521 0.00001 -0.00033 0.00010 -0.00023 4.71499 R2 5.00618 0.00001 -0.00023 0.00018 -0.00005 5.00614 R3 7.29395 0.00000 -0.00059 -0.00137 -0.00196 7.29199 R4 4.76189 -0.00001 0.00009 -0.00032 -0.00023 4.76166 R5 3.86977 -0.00002 0.00002 -0.00014 -0.00013 3.86965 R6 7.52883 0.00000 0.00020 0.00062 0.00082 7.52965 R7 4.64582 -0.00003 -0.00028 -0.00068 -0.00096 4.64486 R8 5.17423 0.00001 -0.00119 0.00101 -0.00019 5.17404 R9 4.71262 0.00001 0.00077 0.00016 0.00093 4.71355 R10 4.72190 -0.00001 -0.00025 -0.00029 -0.00054 4.72136 R11 4.83639 -0.00001 0.00043 0.00023 0.00065 4.83705 R12 4.80153 0.00001 0.00008 -0.00036 -0.00028 4.80125 R13 4.70543 0.00000 0.00063 0.00044 0.00107 4.70650 R14 4.65769 -0.00001 -0.00042 -0.00014 -0.00056 4.65713 R15 4.68191 0.00000 0.00011 0.00008 0.00019 4.68211 R16 4.84737 0.00001 0.00079 0.00009 0.00089 4.84825 R17 4.76831 0.00001 0.00023 -0.00015 0.00008 4.76839 R18 4.82752 -0.00002 0.00057 0.00025 0.00083 4.82835 R19 4.93358 -0.00001 -0.00027 -0.00086 -0.00113 4.93245 R20 4.58106 -0.00002 -0.00013 -0.00030 -0.00043 4.58063 R21 4.63489 -0.00001 0.00048 -0.00033 0.00015 4.63505 R22 4.70982 0.00000 0.00026 -0.00006 0.00021 4.71003 R23 4.70499 0.00001 -0.00093 -0.00015 -0.00108 4.70391 R24 4.76290 -0.00001 -0.00082 0.00001 -0.00081 4.76209 R25 4.88407 -0.00001 -0.00021 -0.00024 -0.00045 4.88362 R26 2.57267 0.00002 -0.00001 0.00004 0.00003 2.57270 R27 2.57350 0.00001 0.00000 0.00000 0.00001 2.57351 R28 2.65224 -0.00001 0.00000 -0.00002 -0.00002 2.65222 R29 2.05187 -0.00001 0.00000 -0.00001 -0.00001 2.05185 R30 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R31 2.05147 -0.00001 0.00000 -0.00001 -0.00001 2.05145 R32 2.66064 0.00001 0.00000 0.00001 0.00001 2.66065 R33 2.05117 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66063 0.00000 0.00000 0.00000 0.00000 2.66064 R35 2.05116 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05315 -0.00001 0.00000 -0.00001 -0.00001 2.05314 A1 1.38241 0.00000 0.00011 0.00017 0.00028 1.38269 A2 2.67479 0.00001 -0.00142 0.00014 -0.00128 2.67351 A3 1.03327 0.00000 0.00003 0.00004 0.00008 1.03335 A4 2.32874 0.00000 -0.00028 0.00006 -0.00022 2.32852 A5 2.17893 -0.00001 0.00091 -0.00027 0.00064 2.17956 A6 2.56986 -0.00001 0.00137 -0.00010 0.00128 2.57113 A7 1.36881 0.00000 0.00006 -0.00012 -0.00005 1.36876 A8 1.01867 0.00000 0.00000 -0.00004 -0.00004 1.01863 A9 1.76386 0.00000 -0.00011 0.00012 0.00001 1.76387 A10 1.63118 0.00000 -0.00003 -0.00012 -0.00016 1.63102 A11 1.45404 0.00000 -0.00007 -0.00007 -0.00014 1.45390 A12 1.07769 0.00000 -0.00013 0.00009 -0.00004 1.07765 A13 1.69751 0.00000 -0.00001 0.00007 0.00006 1.69756 A14 2.24249 0.00000 -0.00013 0.00019 0.00006 2.24255 A15 2.02357 0.00000 0.00000 0.00013 0.00014 2.02370 A16 1.74218 0.00000 -0.00031 -0.00010 -0.00041 1.74178 A17 1.07764 0.00000 -0.00006 0.00015 0.00008 1.07772 A18 1.43726 0.00000 -0.00007 0.00005 -0.00002 1.43724 A19 2.64693 0.00000 0.00053 -0.00006 0.00047 2.64740 A20 1.96192 0.00000 0.00029 -0.00011 0.00018 1.96210 A21 2.04901 0.00000 0.00037 0.00005 0.00042 2.04943 A22 1.68598 0.00000 0.00010 0.00016 0.00025 1.68624 A23 1.97289 0.00000 0.00010 0.00012 0.00022 1.97310 A24 2.10040 0.00000 -0.00008 -0.00009 -0.00018 2.10022 A25 2.20927 0.00000 -0.00019 -0.00021 -0.00040 2.20887 A26 1.74350 0.00000 -0.00011 -0.00011 -0.00021 1.74329 A27 1.46516 0.00001 -0.00031 -0.00018 -0.00049 1.46467 A28 1.10316 0.00000 -0.00003 0.00012 0.00009 1.10325 A29 2.72228 0.00000 0.00004 -0.00033 -0.00029 2.72199 A30 2.06127 0.00000 0.00009 0.00018 0.00027 2.06154 A31 2.04772 0.00000 0.00017 0.00024 0.00041 2.04813 A32 1.70829 0.00000 -0.00020 0.00011 -0.00009 1.70820 A33 2.03669 0.00000 -0.00010 -0.00002 -0.00012 2.03657 A34 1.75712 0.00000 -0.00002 0.00029 0.00026 1.75739 A35 1.67880 0.00000 0.00022 0.00024 0.00046 1.67926 A36 1.71714 0.00000 0.00009 -0.00005 0.00005 1.71719 A37 1.07733 0.00000 0.00010 0.00006 0.00016 1.07749 A38 1.43317 0.00000 0.00010 0.00005 0.00014 1.43331 A39 2.09618 0.00000 -0.00010 0.00027 0.00017 2.09635 A40 2.48512 0.00000 -0.00004 0.00017 0.00013 2.48525 A41 2.02614 0.00000 0.00010 0.00017 0.00027 2.02641 A42 2.01987 0.00000 0.00010 0.00002 0.00012 2.01999 A43 1.70254 0.00000 0.00018 0.00036 0.00054 1.70308 A44 2.02981 -0.00001 0.00020 -0.00012 0.00008 2.02989 A45 2.54333 0.00000 -0.00032 -0.00006 -0.00039 2.54295 A46 2.01675 0.00000 -0.00016 -0.00020 -0.00035 2.01639 A47 2.03919 0.00001 -0.00012 -0.00016 -0.00028 2.03891 A48 1.69336 0.00000 0.00006 0.00003 0.00009 1.69346 A49 2.10491 -0.00005 0.00022 -0.00038 -0.00016 2.10475 A50 2.10497 0.00005 -0.00023 0.00038 0.00015 2.10512 A51 2.07326 0.00000 0.00001 0.00000 0.00001 2.07327 A52 2.13404 -0.00001 -0.00001 -0.00001 -0.00002 2.13403 A53 2.03030 0.00000 0.00000 -0.00002 -0.00002 2.03027 A54 2.11884 0.00001 0.00001 0.00003 0.00004 2.11888 A55 2.13350 -0.00001 -0.00001 -0.00001 -0.00001 2.13349 A56 2.03058 0.00000 0.00001 -0.00001 -0.00001 2.03057 A57 2.11910 0.00001 0.00000 0.00002 0.00002 2.11912 A58 2.07524 0.00000 0.00000 0.00001 0.00001 2.07526 A59 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A60 2.11738 0.00000 0.00000 -0.00001 -0.00001 2.11737 A61 2.07550 0.00000 0.00000 0.00001 0.00001 2.07551 A62 2.09049 0.00000 0.00000 -0.00001 0.00000 2.09049 A63 2.11719 0.00000 0.00000 0.00000 -0.00001 2.11719 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10423 A66 2.10413 0.00000 0.00000 0.00000 0.00001 2.10413 D1 -0.89850 0.00000 0.00019 0.00010 0.00028 -0.89822 D2 0.34705 0.00000 -0.00016 -0.00020 -0.00036 0.34670 D3 2.66060 -0.00001 0.00122 0.00004 0.00125 2.66186 D4 -2.37703 0.00000 0.00088 -0.00026 0.00061 -2.37642 D5 0.29411 0.00001 0.00017 0.00097 0.00114 0.29525 D6 -0.99005 0.00000 0.00016 0.00039 0.00055 -0.98949 D7 -2.17753 0.00002 -0.00171 0.00105 -0.00065 -2.17818 D8 2.82150 0.00001 -0.00171 0.00048 -0.00124 2.82027 D9 -0.65606 0.00000 -0.00016 0.00018 0.00002 -0.65604 D10 0.39197 0.00000 -0.00007 0.00018 0.00010 0.39207 D11 2.26131 0.00001 -0.00147 0.00032 -0.00116 2.26016 D12 -2.97384 0.00001 -0.00139 0.00031 -0.00108 -2.97492 D13 1.43098 0.00000 -0.00006 -0.00020 -0.00026 1.43072 D14 0.11046 -0.00001 -0.00020 -0.00086 -0.00106 0.10940 D15 -2.69591 0.00000 -0.00010 -0.00005 -0.00015 -2.69606 D16 2.26676 -0.00001 -0.00024 -0.00070 -0.00095 2.26581 D17 -1.19436 -0.00001 -0.00441 0.00024 -0.00417 -1.19852 D18 1.95792 -0.00001 -0.00474 0.00016 -0.00458 1.95333 D19 -2.93925 -0.00001 -0.00201 0.00018 -0.00184 -2.94108 D20 0.21303 -0.00002 -0.00235 0.00010 -0.00225 0.21078 D21 2.45397 -0.00001 -0.00276 0.00008 -0.00268 2.45129 D22 -0.67695 -0.00001 -0.00309 0.00000 -0.00309 -0.68004 D23 1.60415 -0.00001 -0.00328 0.00009 -0.00320 1.60096 D24 -1.52676 -0.00001 -0.00362 0.00001 -0.00361 -1.53037 D25 -0.53047 0.00001 -0.00018 0.00028 0.00009 -0.53038 D26 0.47363 0.00000 -0.00013 0.00018 0.00006 0.47369 D27 0.24616 -0.00001 0.00021 -0.00004 0.00017 0.24633 D28 -0.97722 -0.00001 0.00030 -0.00013 0.00018 -0.97704 D29 0.01609 -0.00001 -0.00007 -0.00033 -0.00040 0.01569 D30 -1.01871 0.00000 -0.00016 -0.00016 -0.00032 -1.01903 D31 1.52742 0.00000 -0.00018 -0.00012 -0.00030 1.52712 D32 0.27571 0.00001 -0.00026 0.00006 -0.00019 0.27552 D33 -0.80551 0.00000 0.00016 -0.00016 0.00000 -0.80551 D34 0.20082 0.00000 0.00026 0.00008 0.00034 0.20116 D35 0.26825 -0.00001 0.00002 -0.00019 -0.00017 0.26808 D36 1.27458 0.00000 0.00012 0.00005 0.00017 1.27475 D37 1.78599 0.00000 0.00001 -0.00041 -0.00040 1.78559 D38 0.61827 -0.00001 0.00006 -0.00044 -0.00038 0.61789 D39 1.13562 0.00000 -0.00017 -0.00037 -0.00054 1.13508 D40 -0.03210 -0.00001 -0.00012 -0.00039 -0.00052 -0.03261 D41 -2.02491 0.00000 0.00017 -0.00015 0.00002 -2.02489 D42 0.09840 0.00000 0.00020 -0.00022 -0.00002 0.09838 D43 -1.29877 0.00000 -0.00014 -0.00003 -0.00017 -1.29894 D44 0.82454 0.00000 -0.00011 -0.00010 -0.00021 0.82433 D45 -0.25761 0.00001 0.00009 0.00021 0.00030 -0.25731 D46 -1.46257 0.00001 -0.00013 0.00028 0.00015 -1.46242 D47 0.63258 0.00001 0.00016 0.00030 0.00046 0.63304 D48 -0.57239 0.00001 -0.00005 0.00037 0.00032 -0.57207 D49 0.55848 0.00000 -0.00024 0.00037 0.00013 0.55861 D50 -0.62698 0.00000 -0.00044 0.00024 -0.00020 -0.62718 D51 -0.26463 0.00001 -0.00003 0.00016 0.00012 -0.26451 D52 -1.45010 0.00001 -0.00023 0.00004 -0.00020 -1.45030 D53 -1.16514 0.00000 -0.00044 -0.00082 -0.00126 -1.16641 D54 0.12574 0.00000 -0.00016 -0.00018 -0.00035 0.12539 D55 -0.44257 0.00000 -0.00007 -0.00072 -0.00079 -0.44336 D56 0.84831 0.00000 0.00021 -0.00008 0.00013 0.84844 D57 1.95535 0.00001 -0.00005 0.00018 0.00012 1.95547 D58 1.25009 0.00001 -0.00014 0.00002 -0.00012 1.24997 D59 0.73808 0.00000 0.00032 -0.00020 0.00012 0.73820 D60 0.03283 0.00000 0.00022 -0.00035 -0.00013 0.03270 D61 0.26125 -0.00001 -0.00009 -0.00023 -0.00032 0.26093 D62 1.31018 0.00000 -0.00007 -0.00031 -0.00038 1.30980 D63 -0.86060 -0.00001 -0.00009 0.00002 -0.00007 -0.86067 D64 0.18833 0.00000 -0.00007 -0.00006 -0.00013 0.18821 D65 -1.00563 0.00001 0.00036 0.00048 0.00084 -1.00479 D66 -0.18465 0.00001 0.00019 0.00038 0.00057 -0.18408 D67 0.05506 0.00000 0.00054 0.00013 0.00067 0.05573 D68 0.87605 0.00000 0.00036 0.00003 0.00039 0.87644 D69 2.38891 0.00000 0.00022 -0.00032 -0.00010 2.38881 D70 0.59787 0.00000 0.00053 0.00010 0.00063 0.59851 D71 0.59898 0.00000 -0.00033 -0.00038 -0.00072 0.59826 D72 -1.19206 0.00000 -0.00002 0.00004 0.00001 -1.19205 D73 -0.58960 0.00000 -0.00004 0.00041 0.00036 -0.58924 D74 0.64611 0.00000 0.00015 0.00051 0.00066 0.64677 D75 -1.46392 0.00000 0.00001 0.00035 0.00036 -1.46356 D76 -0.22821 0.00000 0.00021 0.00045 0.00066 -0.22755 D77 -0.87234 0.00000 -0.00013 -0.00030 -0.00043 -0.87277 D78 0.17026 0.00000 -0.00014 -0.00007 -0.00021 0.17006 D79 0.22653 0.00000 -0.00013 -0.00043 -0.00056 0.22597 D80 1.26913 0.00000 -0.00013 -0.00021 -0.00034 1.26879 D81 1.29695 0.00000 -0.00003 -0.00015 -0.00018 1.29677 D82 0.20617 0.00000 -0.00019 -0.00009 -0.00027 0.20590 D83 0.22785 0.00000 -0.00016 -0.00045 -0.00061 0.22724 D84 -0.86293 0.00000 -0.00031 -0.00038 -0.00070 -0.86363 D85 -0.60736 0.00000 -0.00009 0.00030 0.00021 -0.60715 D86 0.60453 0.00000 0.00002 0.00053 0.00055 0.60508 D87 -1.43516 0.00000 0.00005 0.00020 0.00025 -1.43491 D88 -0.22327 0.00000 0.00016 0.00043 0.00059 -0.22267 D89 -2.08781 0.00000 0.00052 -0.00015 0.00038 -2.08743 D90 0.12361 -0.00001 0.00011 -0.00035 -0.00023 0.12338 D91 -1.37843 0.00000 0.00054 0.00007 0.00061 -1.37782 D92 0.83299 -0.00001 0.00013 -0.00013 0.00000 0.83299 D93 0.44012 0.00000 0.00042 0.00061 0.00104 0.44115 D94 -0.28382 0.00001 0.00025 0.00083 0.00109 -0.28273 D95 -0.42450 0.00000 0.00038 -0.00001 0.00038 -0.42412 D96 -1.14843 0.00001 0.00021 0.00021 0.00043 -1.14800 D97 -3.13099 0.00000 -0.00033 -0.00008 -0.00041 -3.13140 D98 0.00945 0.00000 -0.00033 -0.00008 -0.00041 0.00904 D99 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00011 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 3.13090 0.00000 0.00033 0.00007 0.00040 3.13130 D102 -0.01042 0.00000 0.00032 0.00007 0.00038 -0.01004 D103 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00021 D104 -3.14153 0.00000 -0.00002 -0.00001 -0.00002 -3.14155 D105 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D108 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D110 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D111 3.14146 0.00000 0.00002 0.00000 0.00002 3.14149 D112 -0.00029 0.00000 0.00002 0.00000 0.00002 -0.00027 D113 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D114 3.14142 0.00000 0.00000 0.00000 0.00000 3.14141 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008594 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-1.767765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:03:20 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.662184 -0.189038 -0.064797 2 29 0 -0.863066 -0.027973 6.430026 3 29 0 2.291820 0.066165 3.998108 4 29 0 -1.937481 -0.156825 4.223092 5 29 0 0.233560 -1.321634 4.280509 6 29 0 1.431387 -1.316924 2.023633 7 29 0 -0.897317 -0.644073 2.027763 8 29 0 -1.373350 1.737596 2.587502 9 29 0 0.977042 1.092691 2.081649 10 29 0 0.151748 1.225164 4.527045 11 7 0 0.323166 -0.114361 -2.082886 12 6 0 1.364183 -0.085597 -2.959757 13 6 0 -0.947398 -0.080543 -2.571906 14 6 0 1.172519 -0.022230 -4.348658 15 1 0 2.359479 -0.113283 -2.526666 16 6 0 -1.218811 -0.016880 -3.947548 17 1 0 -1.746881 -0.105266 -1.837940 18 6 0 -0.141381 0.012874 -4.853405 19 1 0 2.032112 -0.001125 -5.011087 20 1 0 -2.247333 0.008272 -4.293454 21 1 0 -0.320873 0.062189 -5.923817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673459 0.000000 3 Cu 4.384978 3.984519 0.000000 4 Cu 5.014507 2.457952 4.241147 0.000000 5 Cu 4.510895 2.737987 2.498434 2.464447 0.000000 6 Cu 2.495063 5.132466 2.559655 4.187210 2.555054 7 Cu 2.649134 4.445297 3.815402 2.477664 2.610141 8 Cu 3.858757 4.259414 4.268133 2.565584 3.848028 9 Cu 2.519760 4.852862 2.540711 3.826422 3.349137 10 Cu 4.831721 2.494301 2.490574 2.523323 2.560010 11 N 2.047729 8.595597 6.394269 6.699081 6.477525 12 C 2.980654 9.650491 7.021070 7.905654 7.431524 13 C 2.981295 9.002480 7.326605 6.867173 7.063325 14 C 4.317376 10.969215 8.421945 9.119491 8.776823 15 H 2.991212 9.519160 6.527592 8.001561 7.233068 16 C 4.317817 10.383676 8.687052 8.203379 8.456518 17 H 2.992433 8.315429 7.099292 6.064247 6.545007 18 C 4.859759 11.306561 9.180010 9.254057 9.238500 19 H 5.135932 11.801773 9.013188 10.052461 9.555746 20 H 5.136708 10.812517 9.452897 8.523779 9.024208 21 H 5.946228 12.366064 10.260154 10.277214 10.312644 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423966 0.000000 8 Cu 4.185044 2.492440 0.000000 9 Cu 2.452762 2.555870 2.489203 0.000000 10 Cu 3.790351 3.292567 2.519987 2.584303 0.000000 11 N 4.420159 4.320603 5.302871 4.384961 6.746473 12 C 5.133698 5.504692 6.449047 5.191726 7.696772 13 C 5.320360 4.634332 5.486944 5.170640 7.301240 14 C 6.507637 6.732731 7.595312 6.529174 9.020869 15 H 4.797429 5.624170 6.596551 4.960047 7.511349 16 C 6.660981 6.016733 6.768232 6.511846 8.674090 17 H 5.145994 3.994463 4.808348 4.921182 6.774059 18 C 7.178831 6.953668 7.736893 7.107169 9.463003 19 H 7.181885 7.651167 8.506402 7.253724 9.798751 20 H 7.429314 6.496606 7.148564 7.225960 9.221585 21 H 8.254351 8.003669 8.738264 8.175206 10.525987 11 12 13 14 15 11 N 0.000000 12 C 1.361413 0.000000 13 C 1.361843 2.343898 0.000000 14 C 2.421490 1.403495 2.766640 0.000000 15 H 2.084110 1.085794 3.307349 2.176424 0.000000 16 C 2.421602 2.766280 1.403606 2.424742 3.851280 17 H 2.084509 3.307201 1.085583 3.851428 4.163725 18 C 2.812075 2.421223 2.421493 1.407954 3.418176 19 H 3.392297 2.158986 3.851415 1.085430 2.508405 20 H 3.392509 3.851053 2.159039 3.420434 4.935487 21 H 3.898551 3.412756 3.412948 2.172204 4.330786 16 17 18 19 20 16 C 0.000000 17 H 2.176492 0.000000 18 C 1.407948 3.418277 0.000000 19 H 3.420506 4.935636 2.179250 0.000000 20 H 1.085423 2.508564 2.179129 4.339210 0.000000 21 H 2.172137 4.330812 1.086476 2.524603 2.524330 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3040036 0.0886807 0.0810582 Leave Link 202 at Wed Jul 30 12:03:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6272379762 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:03:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 12:04:03 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:04:14 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 12:04:32 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223698730 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223698730 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.95D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=7.77D-04 OVMax= 8.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 1.00D+00 E= -2210.08224681401 Delta-E= -0.000009826714 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224681401 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 6.74D-08 BMatP= 3.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01 0.105D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=1.30D-04 DE=-9.83D-06 OVMax= 2.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.10D-06 CP: 1.00D+00 1.09D+00 E= -2210.08224678501 Delta-E= 0.000000028999 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08224681401 IErMin= 3 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.758D+00 0.290D+00 Coeff: -0.480D-01 0.758D+00 0.290D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.82D-05 DE= 2.90D-08 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.10D+00 4.80D-01 E= -2210.08224699120 Delta-E= -0.000000206191 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224699120 IErMin= 4 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.142D+00 0.156D+00 0.714D+00 Coeff: -0.121D-01 0.142D+00 0.156D+00 0.714D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.75D-05 DE=-2.06D-07 OVMax= 7.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.10D+00 4.64D-01 6.70D-01 E= -2210.08224699544 Delta-E= -0.000000004237 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224699544 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 8.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02 0.440D-01 0.915D-01 0.532D+00 0.338D+00 Coeff: -0.513D-02 0.440D-01 0.915D-01 0.532D+00 0.338D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=1.35D-05 DE=-4.24D-09 OVMax= 3.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.10D+00 4.71D-01 7.61D-01 5.83D-01 E= -2210.08224700115 Delta-E= -0.000000005706 Rises=F Damp=F DIIS: error= 8.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224700115 IErMin= 6 ErrMin= 8.22D-07 ErrMax= 8.22D-07 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-04-0.149D-01 0.284D-01 0.216D+00 0.249D+00 0.522D+00 Coeff: -0.757D-04-0.149D-01 0.284D-01 0.216D+00 0.249D+00 0.522D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=4.00D-06 DE=-5.71D-09 OVMax= 8.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.10D+00 4.87D-01 7.93D-01 5.90D-01 CP: 6.53D-01 E= -2210.08224700175 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224700175 IErMin= 7 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 6.85D-11 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.129D-01 0.110D-01 0.850D-01 0.132D+00 0.321D+00 Coeff-Com: 0.464D+00 Coeff: 0.349D-03-0.129D-01 0.110D-01 0.850D-01 0.132D+00 0.321D+00 Coeff: 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=2.36D-06 DE=-6.08D-10 OVMax= 4.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 1.10D+00 4.93D-01 7.90D-01 5.99D-01 CP: 6.49D-01 7.09D-01 E= -2210.08224700178 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224700178 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.590D-02 0.191D-02 0.172D-01 0.419D-01 0.116D+00 Coeff-Com: 0.321D+00 0.508D+00 Coeff: 0.242D-03-0.590D-02 0.191D-02 0.172D-01 0.419D-01 0.116D+00 Coeff: 0.321D+00 0.508D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=8.80D-07 DE=-2.18D-11 OVMax= 2.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 1.10D+00 4.93D-01 7.90D-01 6.07D-01 CP: 6.60D-01 7.46D-01 6.26D-01 E= -2210.08224700186 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 8.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224700186 IErMin= 9 ErrMin= 8.39D-08 ErrMax= 8.39D-08 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.219D-02-0.753D-03-0.966D-03 0.791D-02 0.301D-01 Coeff-Com: 0.151D+00 0.391D+00 0.423D+00 Coeff: 0.121D-03-0.219D-02-0.753D-03-0.966D-03 0.791D-02 0.301D-01 Coeff: 0.151D+00 0.391D+00 0.423D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.71D-07 DE=-8.73D-11 OVMax= 1.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.10D+00 4.92D-01 7.91D-01 6.08D-01 CP: 6.72D-01 7.52D-01 7.26D-01 6.04D-01 E= -2210.08224700192 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224700192 IErMin=10 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 3.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.618D-03-0.901D-03-0.377D-02-0.123D-02 0.220D-02 Coeff-Com: 0.615D-01 0.206D+00 0.299D+00 0.437D+00 Coeff: 0.497D-04-0.618D-03-0.901D-03-0.377D-02-0.123D-02 0.220D-02 Coeff: 0.615D-01 0.206D+00 0.299D+00 0.437D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.27D-07 DE=-5.46D-11 OVMax= 3.36D-07 SCF Done: E(RB+HF-LYP) = -2210.08224700 A.U. after 10 cycles Convg = 0.6952D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054793113D+03 PE=-1.266898955635D+04 EE= 5.295225278260D+03 Leave Link 502 at Wed Jul 30 12:11:11 2008, MaxMem= 1009254400 cpu: 1526.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:11:33 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:11:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 12:14:18 2008, MaxMem= 1009254400 cpu: 569.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.62299238D-02 1.32969360D-02-3.94099120D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000003159 -0.000026788 -0.000049951 2 29 -0.000018026 0.000024446 -0.000005921 3 29 -0.000014555 -0.000016746 0.000013269 4 29 -0.000004081 -0.000009221 0.000004375 5 29 0.000039823 -0.000010170 -0.000031496 6 29 -0.000023607 0.000038797 0.000057503 7 29 0.000013850 0.000004003 0.000028972 8 29 -0.000038521 0.000000516 0.000010689 9 29 0.000046307 -0.000037535 -0.000025911 10 29 0.000030974 0.000011931 -0.000021350 11 7 -0.000036628 0.000038342 0.000030519 12 6 0.000024929 0.000022045 -0.000000702 13 6 -0.000005494 -0.000024827 -0.000017029 14 6 -0.000000619 -0.000001019 0.000005334 15 1 -0.000003922 0.000001808 0.000000024 16 6 0.000000628 -0.000003137 0.000003237 17 1 0.000002505 -0.000002605 0.000000494 18 6 -0.000004535 -0.000002138 -0.000005921 19 1 -0.000002741 -0.000000280 -0.000000302 20 1 -0.000000992 -0.000004352 0.000001651 21 1 -0.000002136 -0.000003070 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057503 RMS 0.000020866 Leave Link 716 at Wed Jul 30 12:14:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042801 RMS 0.000007409 Search for a local minimum. Step number 88 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 Trust test= 1.38D+00 RLast= 1.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00042 0.00115 0.00146 0.00318 0.00511 Eigenvalues --- 0.00738 0.00786 0.00857 0.01264 0.01482 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02208 0.02304 0.02368 0.02804 Eigenvalues --- 0.03138 0.03329 0.04176 0.05430 0.06168 Eigenvalues --- 0.06919 0.07597 0.07717 0.08107 0.08646 Eigenvalues --- 0.09314 0.09525 0.09932 0.10204 0.10923 Eigenvalues --- 0.11438 0.11677 0.15146 0.16001 0.16002 Eigenvalues --- 0.16027 0.16140 0.17831 0.22020 0.22529 Eigenvalues --- 0.24515 0.33178 0.33627 0.33968 0.33969 Eigenvalues --- 0.36411 0.41029 0.43963 0.45444 0.45922 Eigenvalues --- 0.54595 0.633211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36678203D-07. Quartic linear search produced a step of 0.66592. Iteration 1 RMS(Cart)= 0.00149231 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71499 0.00002 -0.00015 0.00017 0.00002 4.71500 R2 5.00614 0.00001 -0.00003 0.00006 0.00003 5.00616 R3 7.29199 0.00000 -0.00131 -0.00015 -0.00145 7.29054 R4 4.76166 -0.00001 -0.00016 -0.00013 -0.00029 4.76137 R5 3.86965 -0.00002 -0.00008 -0.00003 -0.00012 3.86953 R6 7.52965 0.00000 0.00055 -0.00008 0.00047 7.53012 R7 4.64486 -0.00001 -0.00064 -0.00011 -0.00076 4.64410 R8 5.17404 0.00001 -0.00012 -0.00001 -0.00013 5.17391 R9 4.71355 0.00000 0.00062 -0.00007 0.00055 4.71410 R10 4.72136 -0.00001 -0.00036 -0.00014 -0.00050 4.72085 R11 4.83705 -0.00001 0.00044 -0.00020 0.00023 4.83728 R12 4.80125 0.00000 -0.00019 -0.00002 -0.00021 4.80104 R13 4.70650 -0.00001 0.00071 0.00001 0.00072 4.70723 R14 4.65713 0.00000 -0.00038 -0.00003 -0.00041 4.65672 R15 4.68211 -0.00001 0.00013 -0.00012 0.00000 4.68211 R16 4.84825 0.00000 0.00059 -0.00001 0.00058 4.84883 R17 4.76839 0.00001 0.00005 0.00012 0.00017 4.76856 R18 4.82835 -0.00002 0.00055 -0.00019 0.00037 4.82872 R19 4.93245 0.00000 -0.00075 -0.00001 -0.00076 4.93169 R20 4.58063 0.00000 -0.00028 -0.00011 -0.00039 4.58024 R21 4.63505 -0.00002 0.00010 -0.00019 -0.00009 4.63496 R22 4.71003 0.00000 0.00014 -0.00007 0.00007 4.71010 R23 4.70391 0.00002 -0.00072 0.00010 -0.00062 4.70329 R24 4.76209 0.00000 -0.00054 0.00000 -0.00054 4.76155 R25 4.88362 0.00000 -0.00030 0.00005 -0.00024 4.88338 R26 2.57270 0.00001 0.00002 0.00001 0.00004 2.57273 R27 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R28 2.65222 0.00000 -0.00001 -0.00001 -0.00002 2.65220 R29 2.05185 0.00000 -0.00001 0.00000 -0.00001 2.05184 R30 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R31 2.05145 0.00000 -0.00001 0.00000 -0.00001 2.05144 R32 2.66065 0.00000 0.00001 0.00000 0.00001 2.66066 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66064 0.00000 0.00000 0.00000 0.00000 2.66064 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R36 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 A1 1.38269 0.00000 0.00019 -0.00003 0.00015 1.38285 A2 2.67351 0.00002 -0.00085 -0.00011 -0.00096 2.67254 A3 1.03335 0.00000 0.00005 0.00002 0.00007 1.03342 A4 2.32852 0.00000 -0.00014 0.00015 0.00001 2.32853 A5 2.17956 -0.00001 0.00042 0.00018 0.00060 2.18016 A6 2.57113 -0.00001 0.00085 0.00011 0.00096 2.57209 A7 1.36876 0.00000 -0.00003 0.00000 -0.00003 1.36873 A8 1.01863 0.00000 -0.00003 0.00003 0.00000 1.01863 A9 1.76387 0.00000 0.00001 -0.00001 0.00000 1.76387 A10 1.63102 0.00000 -0.00011 0.00000 -0.00010 1.63092 A11 1.45390 0.00000 -0.00009 0.00003 -0.00006 1.45384 A12 1.07765 0.00000 -0.00003 0.00004 0.00001 1.07766 A13 1.69756 0.00000 0.00004 0.00000 0.00004 1.69760 A14 2.24255 0.00000 0.00004 0.00002 0.00006 2.24261 A15 2.02370 0.00000 0.00009 -0.00004 0.00005 2.02376 A16 1.74178 0.00000 -0.00027 0.00001 -0.00026 1.74151 A17 1.07772 0.00000 0.00006 0.00001 0.00007 1.07779 A18 1.43724 0.00000 -0.00001 0.00001 0.00000 1.43724 A19 2.64740 -0.00001 0.00031 -0.00005 0.00026 2.64766 A20 1.96210 -0.00001 0.00012 -0.00005 0.00007 1.96216 A21 2.04943 0.00000 0.00028 0.00002 0.00030 2.04973 A22 1.68624 0.00000 0.00017 0.00001 0.00018 1.68642 A23 1.97310 0.00000 0.00014 -0.00003 0.00011 1.97322 A24 2.10022 0.00000 -0.00012 0.00002 -0.00010 2.10012 A25 2.20887 0.00000 -0.00027 0.00004 -0.00023 2.20864 A26 1.74329 0.00001 -0.00014 0.00006 -0.00009 1.74320 A27 1.46467 0.00001 -0.00032 0.00007 -0.00025 1.46442 A28 1.10325 0.00000 0.00006 0.00005 0.00011 1.10335 A29 2.72199 0.00000 -0.00019 -0.00001 -0.00021 2.72179 A30 2.06154 0.00000 0.00018 0.00001 0.00019 2.06172 A31 2.04813 0.00000 0.00027 -0.00003 0.00025 2.04838 A32 1.70820 0.00000 -0.00006 0.00001 -0.00005 1.70816 A33 2.03657 0.00000 -0.00008 -0.00002 -0.00010 2.03647 A34 1.75739 0.00000 0.00018 0.00001 0.00019 1.75758 A35 1.67926 0.00000 0.00030 0.00002 0.00033 1.67958 A36 1.71719 0.00000 0.00003 -0.00001 0.00002 1.71722 A37 1.07749 0.00000 0.00011 0.00000 0.00011 1.07760 A38 1.43331 0.00000 0.00010 0.00002 0.00012 1.43343 A39 2.09635 0.00001 0.00011 0.00006 0.00017 2.09652 A40 2.48525 0.00000 0.00009 0.00003 0.00011 2.48536 A41 2.02641 0.00000 0.00018 -0.00003 0.00015 2.02656 A42 2.01999 0.00000 0.00008 -0.00005 0.00004 2.02003 A43 1.70308 0.00000 0.00036 -0.00001 0.00034 1.70342 A44 2.02989 -0.00001 0.00005 -0.00006 -0.00001 2.02988 A45 2.54295 0.00000 -0.00026 -0.00004 -0.00030 2.54265 A46 2.01639 0.00000 -0.00024 -0.00008 -0.00031 2.01608 A47 2.03891 0.00001 -0.00019 -0.00001 -0.00019 2.03871 A48 1.69346 0.00000 0.00006 -0.00003 0.00004 1.69349 A49 2.10475 -0.00004 -0.00010 -0.00020 -0.00030 2.10445 A50 2.10512 0.00004 0.00010 0.00020 0.00030 2.10542 A51 2.07327 0.00000 0.00001 0.00000 0.00001 2.07328 A52 2.13403 0.00000 -0.00001 0.00000 -0.00001 2.13402 A53 2.03027 0.00000 -0.00002 -0.00001 -0.00002 2.03025 A54 2.11888 0.00000 0.00003 0.00001 0.00003 2.11892 A55 2.13349 0.00000 -0.00001 0.00000 -0.00001 2.13348 A56 2.03057 0.00000 -0.00001 0.00000 -0.00001 2.03056 A57 2.11912 0.00000 0.00001 0.00000 0.00002 2.11914 A58 2.07526 0.00000 0.00001 0.00000 0.00001 2.07526 A59 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A60 2.11737 0.00000 0.00000 0.00000 -0.00001 2.11736 A61 2.07551 0.00000 0.00001 0.00000 0.00001 2.07552 A62 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A63 2.11719 0.00000 0.00000 0.00000 0.00000 2.11718 A64 2.07482 0.00000 0.00000 0.00000 0.00000 2.07481 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A66 2.10413 0.00000 0.00000 0.00000 0.00001 2.10414 D1 -0.89822 -0.00001 0.00019 -0.00005 0.00014 -0.89808 D2 0.34670 0.00000 -0.00024 -0.00001 -0.00025 0.34645 D3 2.66186 -0.00001 0.00084 -0.00028 0.00056 2.66241 D4 -2.37642 0.00000 0.00041 -0.00024 0.00017 -2.37625 D5 0.29525 0.00001 0.00076 0.00009 0.00085 0.29610 D6 -0.98949 0.00000 0.00037 0.00006 0.00043 -0.98906 D7 -2.17818 0.00002 -0.00043 -0.00011 -0.00054 -2.17872 D8 2.82027 0.00002 -0.00082 -0.00014 -0.00097 2.81930 D9 -0.65604 0.00000 0.00002 0.00002 0.00003 -0.65601 D10 0.39207 0.00000 0.00007 0.00005 0.00012 0.39219 D11 2.26016 0.00001 -0.00077 0.00005 -0.00072 2.25944 D12 -2.97492 0.00001 -0.00072 0.00009 -0.00063 -2.97556 D13 1.43072 0.00000 -0.00018 -0.00005 -0.00023 1.43049 D14 0.10940 -0.00001 -0.00071 -0.00012 -0.00083 0.10858 D15 -2.69606 0.00000 -0.00010 0.00029 0.00019 -2.69587 D16 2.26581 -0.00001 -0.00063 0.00022 -0.00041 2.26540 D17 -1.19852 -0.00001 -0.00278 -0.00060 -0.00337 -1.20190 D18 1.95333 -0.00001 -0.00305 -0.00066 -0.00371 1.94962 D19 -2.94108 -0.00002 -0.00122 -0.00067 -0.00189 -2.94297 D20 0.21078 -0.00002 -0.00150 -0.00073 -0.00223 0.20855 D21 2.45129 -0.00001 -0.00178 -0.00082 -0.00260 2.44869 D22 -0.68004 -0.00001 -0.00206 -0.00088 -0.00294 -0.68298 D23 1.60096 -0.00001 -0.00213 -0.00110 -0.00323 1.59772 D24 -1.53037 -0.00001 -0.00240 -0.00117 -0.00357 -1.53394 D25 -0.53038 0.00001 0.00006 0.00008 0.00014 -0.53024 D26 0.47369 0.00000 0.00004 0.00006 0.00009 0.47378 D27 0.24633 -0.00001 0.00012 -0.00007 0.00004 0.24637 D28 -0.97704 -0.00001 0.00012 -0.00006 0.00006 -0.97698 D29 0.01569 -0.00001 -0.00026 -0.00011 -0.00038 0.01531 D30 -1.01903 0.00000 -0.00021 -0.00003 -0.00024 -1.01928 D31 1.52712 0.00001 -0.00020 -0.00001 -0.00021 1.52690 D32 0.27552 0.00001 -0.00013 0.00004 -0.00009 0.27543 D33 -0.80551 0.00000 0.00000 0.00001 0.00001 -0.80551 D34 0.20116 -0.00001 0.00023 -0.00002 0.00021 0.20137 D35 0.26808 0.00000 -0.00011 0.00002 -0.00010 0.26799 D36 1.27475 -0.00001 0.00012 -0.00001 0.00010 1.27486 D37 1.78559 0.00000 -0.00027 -0.00001 -0.00027 1.78531 D38 0.61789 0.00000 -0.00025 -0.00004 -0.00029 0.61760 D39 1.13508 0.00000 -0.00036 -0.00001 -0.00036 1.13472 D40 -0.03261 0.00000 -0.00034 -0.00004 -0.00039 -0.03300 D41 -2.02489 0.00000 0.00002 0.00000 0.00002 -2.02487 D42 0.09838 0.00000 -0.00001 -0.00003 -0.00005 0.09833 D43 -1.29894 0.00000 -0.00011 0.00002 -0.00010 -1.29904 D44 0.82433 0.00000 -0.00014 -0.00002 -0.00017 0.82416 D45 -0.25731 0.00000 0.00020 0.00001 0.00020 -0.25710 D46 -1.46242 0.00000 0.00010 0.00006 0.00016 -1.46225 D47 0.63304 0.00001 0.00031 0.00003 0.00033 0.63337 D48 -0.57207 0.00001 0.00021 0.00008 0.00029 -0.57178 D49 0.55861 0.00000 0.00009 -0.00002 0.00006 0.55867 D50 -0.62718 0.00000 -0.00013 -0.00001 -0.00014 -0.62732 D51 -0.26451 0.00000 0.00008 -0.00001 0.00007 -0.26444 D52 -1.45030 0.00001 -0.00013 0.00000 -0.00013 -1.45043 D53 -1.16641 0.00000 -0.00084 0.00001 -0.00083 -1.16724 D54 0.12539 0.00000 -0.00023 0.00006 -0.00017 0.12522 D55 -0.44336 0.00000 -0.00053 -0.00003 -0.00056 -0.44392 D56 0.84844 0.00000 0.00009 0.00002 0.00010 0.84854 D57 1.95547 0.00000 0.00008 0.00005 0.00013 1.95560 D58 1.24997 0.00000 -0.00008 0.00005 -0.00003 1.24993 D59 0.73820 0.00000 0.00008 0.00002 0.00010 0.73830 D60 0.03270 0.00000 -0.00008 0.00002 -0.00006 0.03264 D61 0.26093 0.00000 -0.00021 -0.00001 -0.00022 0.26071 D62 1.30980 0.00000 -0.00025 -0.00002 -0.00027 1.30953 D63 -0.86067 -0.00001 -0.00005 -0.00003 -0.00007 -0.86074 D64 0.18821 0.00000 -0.00008 -0.00004 -0.00013 0.18808 D65 -1.00479 0.00000 0.00056 0.00011 0.00067 -1.00412 D66 -0.18408 0.00001 0.00038 0.00011 0.00048 -0.18360 D67 0.05573 0.00000 0.00045 0.00003 0.00047 0.05621 D68 0.87644 0.00000 0.00026 0.00003 0.00029 0.87673 D69 2.38881 0.00000 -0.00007 -0.00004 -0.00011 2.38871 D70 0.59851 0.00000 0.00042 0.00000 0.00042 0.59893 D71 0.59826 0.00000 -0.00048 -0.00005 -0.00053 0.59773 D72 -1.19205 0.00000 0.00001 0.00000 0.00000 -1.19205 D73 -0.58924 0.00000 0.00024 0.00000 0.00024 -0.58900 D74 0.64677 0.00000 0.00044 0.00001 0.00045 0.64722 D75 -1.46356 0.00000 0.00024 -0.00004 0.00020 -1.46336 D76 -0.22755 0.00000 0.00044 -0.00003 0.00041 -0.22714 D77 -0.87277 0.00000 -0.00029 0.00001 -0.00028 -0.87305 D78 0.17006 0.00000 -0.00014 -0.00001 -0.00015 0.16990 D79 0.22597 0.00000 -0.00037 0.00002 -0.00035 0.22561 D80 1.26879 0.00000 -0.00023 0.00000 -0.00022 1.26857 D81 1.29677 0.00000 -0.00012 -0.00001 -0.00013 1.29664 D82 0.20590 0.00000 -0.00018 0.00000 -0.00018 0.20572 D83 0.22724 0.00000 -0.00040 0.00002 -0.00038 0.22686 D84 -0.86363 0.00001 -0.00047 0.00003 -0.00043 -0.86406 D85 -0.60715 0.00000 0.00014 0.00001 0.00015 -0.60700 D86 0.60508 0.00000 0.00037 -0.00004 0.00032 0.60541 D87 -1.43491 0.00000 0.00017 0.00003 0.00020 -1.43471 D88 -0.22267 0.00000 0.00040 -0.00002 0.00037 -0.22230 D89 -2.08743 -0.00001 0.00025 -0.00002 0.00024 -2.08719 D90 0.12338 -0.00001 -0.00015 -0.00010 -0.00025 0.12312 D91 -1.37782 -0.00001 0.00040 0.00002 0.00042 -1.37740 D92 0.83299 0.00000 0.00000 -0.00007 -0.00007 0.83292 D93 0.44115 0.00000 0.00069 0.00008 0.00077 0.44193 D94 -0.28273 0.00001 0.00072 0.00016 0.00088 -0.28185 D95 -0.42412 -0.00001 0.00025 -0.00002 0.00023 -0.42389 D96 -1.14800 0.00000 0.00029 0.00005 0.00034 -1.14767 D97 -3.13140 0.00000 -0.00027 -0.00006 -0.00034 -3.13174 D98 0.00904 0.00000 -0.00027 -0.00007 -0.00034 0.00870 D99 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 3.13130 0.00000 0.00027 0.00006 0.00033 3.13163 D102 -0.01004 0.00000 0.00026 0.00006 0.00031 -0.00972 D103 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D104 -3.14155 0.00000 -0.00001 0.00000 -0.00002 -3.14157 D105 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D107 -3.14035 0.00000 0.00000 0.00000 0.00001 -3.14034 D108 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D109 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D110 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D111 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D112 -0.00027 0.00000 0.00002 0.00000 0.00002 -0.00025 D113 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00008 D114 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007561 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.145643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:14:41 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.661485 -0.188246 -0.064786 2 29 0 -0.863160 -0.027695 6.430033 3 29 0 2.292088 0.062177 3.998015 4 29 0 -1.937524 -0.154041 4.223374 5 29 0 0.231626 -1.321951 4.280027 6 29 0 1.429261 -1.318633 2.022828 7 29 0 -0.898214 -0.642286 2.027860 8 29 0 -1.370176 1.740113 2.588112 9 29 0 0.978875 1.091645 2.082205 10 29 0 0.153759 1.224967 4.527479 11 7 0 0.322529 -0.113802 -2.082833 12 6 0 1.363855 -0.083408 -2.959311 13 6 0 -0.947902 -0.082167 -2.572346 14 6 0 1.172616 -0.020536 -4.348284 15 1 0 2.359012 -0.109375 -2.525806 16 6 0 -1.218877 -0.019124 -3.948103 17 1 0 -1.747614 -0.108151 -1.838681 18 6 0 -0.141149 0.012317 -4.853548 19 1 0 2.032426 0.001922 -5.010385 20 1 0 -2.247304 0.004271 -4.294412 21 1 0 -0.320304 0.061200 -5.924031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673305 0.000000 3 Cu 4.384967 3.984768 0.000000 4 Cu 5.014413 2.457553 4.241126 0.000000 5 Cu 4.510817 2.737916 2.498168 2.464232 0.000000 6 Cu 2.495073 5.132755 2.559779 4.187352 2.555248 7 Cu 2.649147 4.445006 3.815207 2.477666 2.609740 8 Cu 3.857989 4.259409 4.267959 2.565889 3.847673 9 Cu 2.519609 4.852795 2.540602 3.826450 3.348768 10 Cu 4.831548 2.494594 2.490957 2.523412 2.560096 11 N 2.047668 8.595473 6.394281 6.699082 6.477181 12 C 2.980367 9.649999 7.020484 7.905381 7.431282 13 C 2.981481 9.002942 7.327210 6.867774 7.062816 14 C 4.317144 10.968890 8.421447 9.119436 8.776497 15 H 2.990725 9.518199 6.526419 8.000853 7.232944 16 C 4.317928 10.384233 8.687593 8.204126 8.455971 17 H 2.992804 8.316271 7.100368 6.065203 6.544410 18 C 4.859700 11.306728 9.180049 9.254467 9.238043 19 H 5.135620 11.801206 9.012343 10.052220 9.555484 20 H 5.136910 10.813445 9.453770 8.524887 9.023578 21 H 5.946165 12.366305 10.260194 10.277721 10.312155 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423760 0.000000 8 Cu 4.184772 2.492479 0.000000 9 Cu 2.452715 2.555960 2.488874 0.000000 10 Cu 3.790790 3.292624 2.519702 2.584174 0.000000 11 N 4.419606 4.320568 5.302827 4.385366 6.746629 12 C 5.133397 5.504650 6.447794 5.190939 7.695986 13 C 5.319339 4.634446 5.489020 5.172538 7.302723 14 C 6.507072 6.732765 7.594686 6.528834 9.020450 15 H 4.797583 5.624001 6.593907 4.957922 7.509490 16 C 6.659832 6.016916 6.770517 6.513719 8.675677 17 H 5.144809 3.994612 4.811968 4.924084 6.776461 18 C 7.177894 6.953807 7.737835 7.108029 9.463676 19 H 7.181487 7.651180 8.505067 7.252745 9.797759 20 H 7.427968 6.496860 7.152036 7.228544 9.223934 21 H 8.253331 8.003839 8.739425 8.176154 10.526783 11 12 13 14 15 11 N 0.000000 12 C 1.361432 0.000000 13 C 1.361844 2.343921 0.000000 14 C 2.421490 1.403486 2.766650 0.000000 15 H 2.084108 1.085789 3.307353 2.176432 0.000000 16 C 2.421596 2.766288 1.403606 2.424744 3.851281 17 H 2.084499 3.307214 1.085578 3.851432 4.163715 18 C 2.812075 2.421226 2.421500 1.407959 3.418187 19 H 3.392300 2.158975 3.851423 1.085428 2.508422 20 H 3.392501 3.851059 2.159034 3.420434 4.935487 21 H 3.898547 3.412751 3.412950 2.172204 4.330793 16 17 18 19 20 16 C 0.000000 17 H 2.176499 0.000000 18 C 1.407948 3.418284 0.000000 19 H 3.420505 4.935638 2.179250 0.000000 20 H 1.085421 2.508573 2.179125 4.339206 0.000000 21 H 2.172137 4.330817 1.086471 2.524598 2.524328 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3040236 0.0886761 0.0810614 Leave Link 202 at Wed Jul 30 12:14:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6724214269 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:15:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 12:15:20 2008, MaxMem= 1009254400 cpu: 22.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:15:31 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 12:15:45 2008, MaxMem= 1009254400 cpu: 7.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08223911066 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08223911066 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 3.23D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=6.79D-04 OVMax= 7.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-05 CP: 1.00D+00 E= -2210.08224703475 Delta-E= -0.000007924090 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224703475 IErMin= 2 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=1.05D-04 DE=-7.92D-06 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.07D-06 CP: 1.00D+00 1.09D+00 E= -2210.08224705008 Delta-E= -0.000000015330 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224705008 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.740D+00 0.307D+00 Coeff: -0.473D-01 0.740D+00 0.307D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=8.15D-05 DE=-1.53D-08 OVMax= 8.25D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.10D+00 5.02D-01 E= -2210.08224717106 Delta-E= -0.000000120975 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224717106 IErMin= 4 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.147D+00 0.181D+00 0.685D+00 Coeff: -0.124D-01 0.147D+00 0.181D+00 0.685D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.04D-05 DE=-1.21D-07 OVMax= 5.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 1.10D+00 4.90D-01 6.67D-01 E= -2210.08224717491 Delta-E= -0.000000003850 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224717491 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 8.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.409D-01 0.103D+00 0.495D+00 0.366D+00 Coeff: -0.479D-02 0.409D-01 0.103D+00 0.495D+00 0.366D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.14D-05 DE=-3.85D-09 OVMax= 3.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.10D+00 4.96D-01 7.60D-01 5.52D-01 E= -2210.08224717901 Delta-E= -0.000000004097 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224717901 IErMin= 6 ErrMin= 9.34D-07 ErrMax= 9.34D-07 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-03-0.130D-01 0.383D-01 0.225D+00 0.293D+00 0.457D+00 Coeff: -0.229D-03-0.130D-01 0.383D-01 0.225D+00 0.293D+00 0.457D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.45D-06 DE=-4.10D-09 OVMax= 7.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.10D+00 5.11D-01 7.79D-01 5.97D-01 CP: 6.21D-01 E= -2210.08224717954 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224717954 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.123D-01 0.136D-01 0.794D-01 0.152D+00 0.286D+00 Coeff-Com: 0.480D+00 Coeff: 0.330D-03-0.123D-01 0.136D-01 0.794D-01 0.152D+00 0.286D+00 Coeff: 0.480D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.70D-06 DE=-5.32D-10 OVMax= 4.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.10D+00 5.19D-01 7.77D-01 6.01D-01 CP: 5.97D-01 6.45D-01 E= -2210.08224717971 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224717971 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 6.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.638D-02 0.324D-02 0.215D-01 0.588D-01 0.121D+00 Coeff-Com: 0.324D+00 0.477D+00 Coeff: 0.249D-03-0.638D-02 0.324D-02 0.215D-01 0.588D-01 0.121D+00 Coeff: 0.324D+00 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=7.58D-07 DE=-1.75D-10 OVMax= 1.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.10D+00 5.19D-01 7.76D-01 6.09D-01 CP: 6.14D-01 6.86D-01 6.18D-01 E= -2210.08224717966 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08224717971 IErMin= 9 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 9.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.233D-02-0.720D-03 0.229D-03 0.121D-01 0.326D-01 Coeff-Com: 0.152D+00 0.363D+00 0.443D+00 Coeff: 0.123D-03-0.233D-02-0.720D-03 0.229D-03 0.121D-01 0.326D-01 Coeff: 0.152D+00 0.363D+00 0.443D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.75D-07 DE= 5.00D-11 OVMax= 6.71D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.10D+00 5.18D-01 7.78D-01 6.11D-01 CP: 6.24D-01 6.90D-01 6.81D-01 6.44D-01 E= -2210.08224717968 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08224717971 IErMin=10 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04-0.727D-03-0.102D-02-0.292D-02 0.576D-03 0.610D-02 Coeff-Com: 0.607D-01 0.186D+00 0.300D+00 0.451D+00 Coeff: 0.518D-04-0.727D-03-0.102D-02-0.292D-02 0.576D-03 0.610D-02 Coeff: 0.607D-01 0.186D+00 0.300D+00 0.451D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=1.08D-07 DE=-2.18D-11 OVMax= 2.75D-07 SCF Done: E(RB+HF-LYP) = -2210.08224718 A.U. after 10 cycles Convg = 0.5959D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054540233D+03 PE=-1.266907942454D+04 EE= 5.295270215700D+03 Leave Link 502 at Wed Jul 30 12:22:06 2008, MaxMem= 1009254400 cpu: 1468.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:22:28 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:22:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 12:25:13 2008, MaxMem= 1009254400 cpu: 569.3 (Enter /share/apps//g03/l716.exe) Dipole = 3.62817946D-02 1.29840157D-02-3.94122144D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000005896 -0.000035001 -0.000048684 2 29 -0.000005360 0.000030358 0.000006905 3 29 -0.000019248 -0.000005754 0.000015381 4 29 -0.000018531 0.000001105 -0.000015925 5 29 0.000045071 -0.000020972 -0.000027070 6 29 -0.000006136 0.000036216 0.000064465 7 29 -0.000007595 0.000014579 0.000023916 8 29 -0.000058324 0.000000161 0.000008609 9 29 0.000057248 -0.000038387 -0.000032731 10 29 0.000043544 -0.000007163 -0.000008114 11 7 -0.000024726 0.000040541 0.000018209 12 6 0.000006458 0.000023263 0.000005837 13 6 0.000006138 -0.000024583 -0.000012017 14 6 -0.000001457 -0.000000564 0.000000131 15 1 0.000000035 0.000001430 -0.000001082 16 6 -0.000000798 -0.000002772 -0.000000660 17 1 -0.000001123 -0.000002592 0.000001684 18 6 -0.000002190 -0.000002314 0.000001632 19 1 -0.000001947 -0.000000129 -0.000001217 20 1 -0.000002215 -0.000004332 0.000001185 21 1 -0.000002946 -0.000003091 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064465 RMS 0.000022113 Leave Link 716 at Wed Jul 30 12:25:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033794 RMS 0.000007431 Search for a local minimum. Step number 89 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 Trust test= 1.55D+00 RLast= 9.71D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00113 0.00143 0.00283 0.00493 Eigenvalues --- 0.00730 0.00792 0.00847 0.01280 0.01438 Eigenvalues --- 0.02057 0.02064 0.02097 0.02115 0.02141 Eigenvalues --- 0.02177 0.02181 0.02209 0.02359 0.02742 Eigenvalues --- 0.03106 0.03182 0.04098 0.05433 0.06260 Eigenvalues --- 0.06927 0.07495 0.07798 0.08237 0.08353 Eigenvalues --- 0.09448 0.09532 0.10061 0.10413 0.10956 Eigenvalues --- 0.11441 0.11726 0.13976 0.16001 0.16002 Eigenvalues --- 0.16013 0.16136 0.17283 0.22019 0.22512 Eigenvalues --- 0.24544 0.33178 0.33629 0.33968 0.33973 Eigenvalues --- 0.36434 0.41029 0.43957 0.45451 0.45922 Eigenvalues --- 0.54592 0.635661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95434624D-07. Quartic linear search produced a step of 1.25578. Iteration 1 RMS(Cart)= 0.00257932 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71500 0.00003 0.00002 0.00023 0.00025 4.71526 R2 5.00616 0.00002 0.00003 -0.00006 -0.00003 5.00613 R3 7.29054 0.00000 -0.00182 0.00035 -0.00147 7.28907 R4 4.76137 -0.00001 -0.00036 -0.00004 -0.00040 4.76097 R5 3.86953 -0.00001 -0.00015 -0.00002 -0.00016 3.86937 R6 7.53012 -0.00001 0.00059 -0.00021 0.00038 7.53050 R7 4.64410 0.00000 -0.00095 0.00004 -0.00090 4.64320 R8 5.17391 0.00001 -0.00017 -0.00021 -0.00038 5.17354 R9 4.71410 0.00000 0.00070 -0.00008 0.00062 4.71472 R10 4.72085 0.00000 -0.00063 -0.00017 -0.00080 4.72006 R11 4.83728 -0.00001 0.00030 -0.00033 -0.00004 4.83724 R12 4.80104 0.00000 -0.00026 0.00019 -0.00006 4.80098 R13 4.70723 -0.00002 0.00091 -0.00007 0.00084 4.70806 R14 4.65672 0.00001 -0.00051 -0.00005 -0.00056 4.65616 R15 4.68211 -0.00001 0.00001 -0.00018 -0.00017 4.68194 R16 4.84883 -0.00001 0.00072 0.00004 0.00077 4.84959 R17 4.76856 0.00001 0.00021 0.00029 0.00050 4.76905 R18 4.82872 -0.00002 0.00046 -0.00032 0.00014 4.82886 R19 4.93169 0.00001 -0.00095 0.00027 -0.00069 4.93101 R20 4.58024 0.00001 -0.00049 -0.00007 -0.00056 4.57968 R21 4.63496 -0.00002 -0.00011 -0.00012 -0.00023 4.63473 R22 4.71010 -0.00001 0.00009 -0.00002 0.00008 4.71018 R23 4.70329 0.00003 -0.00078 0.00018 -0.00060 4.70269 R24 4.76155 0.00002 -0.00068 -0.00010 -0.00078 4.76077 R25 4.88338 0.00000 -0.00031 0.00006 -0.00025 4.88314 R26 2.57273 0.00000 0.00005 0.00001 0.00006 2.57279 R27 2.57351 0.00000 0.00000 0.00000 0.00000 2.57351 R28 2.65220 0.00000 -0.00002 -0.00001 -0.00003 2.65218 R29 2.05184 0.00000 -0.00001 0.00000 -0.00001 2.05183 R30 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R31 2.05144 0.00000 -0.00001 0.00000 -0.00001 2.05143 R32 2.66066 0.00000 0.00001 0.00000 0.00001 2.66067 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66064 0.00000 0.00000 0.00000 0.00000 2.66064 R35 2.05115 0.00000 0.00000 0.00000 0.00000 2.05114 R36 2.05313 0.00000 -0.00001 0.00000 -0.00001 2.05312 A1 1.38285 0.00000 0.00019 -0.00010 0.00010 1.38294 A2 2.67254 0.00002 -0.00121 -0.00016 -0.00137 2.67118 A3 1.03342 0.00000 0.00008 -0.00002 0.00006 1.03348 A4 2.32853 0.00000 0.00001 0.00025 0.00026 2.32879 A5 2.18016 -0.00001 0.00075 0.00032 0.00108 2.18124 A6 2.57209 -0.00001 0.00121 0.00013 0.00133 2.57343 A7 1.36873 0.00000 -0.00004 0.00003 -0.00001 1.36872 A8 1.01863 0.00000 0.00000 0.00003 0.00003 1.01866 A9 1.76387 0.00000 -0.00001 -0.00004 -0.00005 1.76382 A10 1.63092 0.00000 -0.00013 0.00001 -0.00012 1.63079 A11 1.45384 0.00000 -0.00008 0.00004 -0.00004 1.45379 A12 1.07766 0.00000 0.00002 0.00003 0.00004 1.07771 A13 1.69760 0.00000 0.00005 -0.00003 0.00001 1.69761 A14 2.24261 0.00000 0.00008 0.00000 0.00008 2.24269 A15 2.02376 0.00000 0.00007 -0.00016 -0.00009 2.02367 A16 1.74151 0.00000 -0.00033 0.00003 -0.00030 1.74121 A17 1.07779 0.00000 0.00009 -0.00004 0.00005 1.07784 A18 1.43724 0.00000 0.00000 -0.00004 -0.00004 1.43720 A19 2.64766 -0.00001 0.00033 -0.00004 0.00029 2.64795 A20 1.96216 -0.00001 0.00008 -0.00006 0.00002 1.96219 A21 2.04973 0.00000 0.00038 0.00007 0.00045 2.05018 A22 1.68642 0.00000 0.00023 -0.00003 0.00020 1.68661 A23 1.97322 0.00000 0.00014 -0.00006 0.00008 1.97330 A24 2.10012 0.00000 -0.00013 0.00007 -0.00006 2.10006 A25 2.20864 0.00000 -0.00029 0.00010 -0.00019 2.20845 A26 1.74320 0.00001 -0.00011 0.00010 -0.00001 1.74319 A27 1.46442 0.00001 -0.00032 0.00013 -0.00019 1.46423 A28 1.10335 0.00000 0.00013 -0.00001 0.00012 1.10348 A29 2.72179 0.00000 -0.00026 0.00015 -0.00011 2.72168 A30 2.06172 0.00000 0.00024 -0.00002 0.00022 2.06194 A31 2.04838 0.00000 0.00031 -0.00011 0.00020 2.04859 A32 1.70816 0.00000 -0.00006 -0.00003 -0.00009 1.70807 A33 2.03647 0.00000 -0.00013 0.00002 -0.00011 2.03636 A34 1.75758 0.00000 0.00024 -0.00011 0.00013 1.75770 A35 1.67958 -0.00001 0.00041 -0.00006 0.00035 1.67994 A36 1.71722 0.00000 0.00003 -0.00002 0.00001 1.71723 A37 1.07760 0.00000 0.00014 -0.00006 0.00008 1.07768 A38 1.43343 0.00000 0.00015 0.00000 0.00015 1.43358 A39 2.09652 0.00001 0.00021 -0.00002 0.00019 2.09671 A40 2.48536 0.00000 0.00014 0.00000 0.00014 2.48550 A41 2.02656 0.00000 0.00019 -0.00010 0.00009 2.02665 A42 2.02003 0.00000 0.00005 -0.00003 0.00001 2.02004 A43 1.70342 -0.00001 0.00043 -0.00012 0.00032 1.70374 A44 2.02988 -0.00001 -0.00001 -0.00007 -0.00008 2.02980 A45 2.54265 0.00001 -0.00037 -0.00002 -0.00039 2.54226 A46 2.01608 0.00000 -0.00039 -0.00008 -0.00047 2.01561 A47 2.03871 0.00001 -0.00024 0.00009 -0.00016 2.03856 A48 1.69349 0.00000 0.00004 -0.00005 0.00000 1.69349 A49 2.10445 -0.00003 -0.00038 -0.00014 -0.00052 2.10393 A50 2.10542 0.00003 0.00038 0.00014 0.00052 2.10593 A51 2.07328 0.00000 0.00001 0.00000 0.00001 2.07329 A52 2.13402 0.00000 -0.00002 0.00000 -0.00002 2.13400 A53 2.03025 0.00000 -0.00003 -0.00001 -0.00003 2.03022 A54 2.11892 0.00000 0.00004 0.00001 0.00005 2.11896 A55 2.13348 0.00000 -0.00001 0.00000 -0.00001 2.13347 A56 2.03056 0.00000 -0.00001 0.00000 -0.00002 2.03055 A57 2.11914 0.00000 0.00002 0.00000 0.00003 2.11917 A58 2.07526 0.00000 0.00001 0.00000 0.00001 2.07528 A59 2.09056 0.00000 0.00000 0.00000 0.00000 2.09055 A60 2.11736 0.00000 -0.00001 0.00000 -0.00001 2.11736 A61 2.07552 0.00000 0.00001 0.00000 0.00001 2.07553 A62 2.09049 0.00000 -0.00001 0.00000 -0.00001 2.09048 A63 2.11718 0.00000 -0.00001 0.00000 -0.00001 2.11718 A64 2.07481 0.00000 0.00000 0.00000 -0.00001 2.07481 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A66 2.10414 0.00000 0.00001 0.00000 0.00001 2.10415 D1 -0.89808 -0.00001 0.00017 -0.00007 0.00010 -0.89798 D2 0.34645 0.00000 -0.00031 0.00005 -0.00026 0.34618 D3 2.66241 -0.00001 0.00070 -0.00050 0.00020 2.66261 D4 -2.37625 0.00000 0.00021 -0.00038 -0.00017 -2.37642 D5 0.29610 0.00001 0.00107 -0.00018 0.00089 0.29699 D6 -0.98906 0.00001 0.00054 -0.00006 0.00048 -0.98859 D7 -2.17872 0.00002 -0.00068 -0.00040 -0.00109 -2.17981 D8 2.81930 0.00002 -0.00121 -0.00029 -0.00150 2.81780 D9 -0.65601 0.00000 0.00004 -0.00006 -0.00003 -0.65603 D10 0.39219 0.00000 0.00015 0.00000 0.00015 0.39234 D11 2.25944 0.00001 -0.00090 0.00004 -0.00087 2.25857 D12 -2.97556 0.00001 -0.00079 0.00010 -0.00069 -2.97625 D13 1.43049 0.00000 -0.00029 0.00000 -0.00029 1.43020 D14 0.10858 -0.00001 -0.00104 0.00010 -0.00094 0.10764 D15 -2.69587 0.00000 0.00024 0.00048 0.00072 -2.69515 D16 2.26540 -0.00001 -0.00051 0.00058 0.00007 2.26547 D17 -1.20190 -0.00001 -0.00424 -0.00110 -0.00534 -1.20724 D18 1.94962 0.00000 -0.00466 -0.00117 -0.00584 1.94378 D19 -2.94297 -0.00002 -0.00237 -0.00136 -0.00373 -2.94670 D20 0.20855 -0.00002 -0.00280 -0.00143 -0.00423 0.20432 D21 2.44869 -0.00001 -0.00326 -0.00153 -0.00479 2.44390 D22 -0.68298 -0.00001 -0.00369 -0.00160 -0.00529 -0.68827 D23 1.59772 -0.00001 -0.00406 -0.00190 -0.00597 1.59176 D24 -1.53394 -0.00001 -0.00449 -0.00198 -0.00646 -1.54041 D25 -0.53024 0.00001 0.00017 0.00009 0.00026 -0.52998 D26 0.47378 0.00000 0.00012 0.00008 0.00020 0.47398 D27 0.24637 -0.00001 0.00005 -0.00020 -0.00015 0.24622 D28 -0.97698 -0.00001 0.00008 -0.00011 -0.00003 -0.97701 D29 0.01531 0.00000 -0.00047 -0.00009 -0.00056 0.01475 D30 -1.01928 0.00000 -0.00031 0.00002 -0.00028 -1.01956 D31 1.52690 0.00001 -0.00027 0.00008 -0.00018 1.52672 D32 0.27543 0.00001 -0.00011 0.00009 -0.00002 0.27542 D33 -0.80551 0.00000 0.00001 0.00008 0.00008 -0.80542 D34 0.20137 -0.00001 0.00026 -0.00003 0.00023 0.20159 D35 0.26799 0.00000 -0.00012 0.00006 -0.00006 0.26792 D36 1.27486 -0.00001 0.00013 -0.00005 0.00008 1.27494 D37 1.78531 0.00000 -0.00034 0.00007 -0.00028 1.78504 D38 0.61760 0.00000 -0.00037 0.00006 -0.00031 0.61729 D39 1.13472 0.00000 -0.00046 0.00005 -0.00040 1.13432 D40 -0.03300 0.00000 -0.00048 0.00005 -0.00043 -0.03343 D41 -2.02487 0.00000 0.00003 0.00002 0.00005 -2.02482 D42 0.09833 0.00000 -0.00006 0.00003 -0.00003 0.09830 D43 -1.29904 0.00000 -0.00012 0.00001 -0.00011 -1.29915 D44 0.82416 0.00000 -0.00021 0.00002 -0.00019 0.82397 D45 -0.25710 0.00000 0.00026 -0.00002 0.00024 -0.25686 D46 -1.46225 0.00000 0.00020 0.00000 0.00020 -1.46205 D47 0.63337 0.00000 0.00042 0.00000 0.00042 0.63380 D48 -0.57178 0.00000 0.00037 0.00002 0.00038 -0.57139 D49 0.55867 0.00000 0.00008 -0.00019 -0.00011 0.55856 D50 -0.62732 0.00000 -0.00018 -0.00016 -0.00033 -0.62765 D51 -0.26444 0.00000 0.00009 -0.00005 0.00004 -0.26440 D52 -1.45043 0.00000 -0.00016 -0.00002 -0.00018 -1.45061 D53 -1.16724 0.00000 -0.00105 0.00036 -0.00068 -1.16793 D54 0.12522 0.00000 -0.00022 0.00028 0.00007 0.12529 D55 -0.44392 0.00000 -0.00070 0.00021 -0.00050 -0.44442 D56 0.84854 0.00000 0.00013 0.00013 0.00025 0.84880 D57 1.95560 0.00000 0.00016 0.00009 0.00026 1.95585 D58 1.24993 0.00000 -0.00004 0.00016 0.00012 1.25005 D59 0.73830 0.00000 0.00013 0.00014 0.00027 0.73857 D60 0.03264 0.00000 -0.00008 0.00020 0.00013 0.03276 D61 0.26071 0.00000 -0.00028 0.00002 -0.00026 0.26045 D62 1.30953 0.00000 -0.00034 0.00006 -0.00028 1.30924 D63 -0.86074 0.00000 -0.00009 -0.00011 -0.00020 -0.86094 D64 0.18808 0.00000 -0.00016 -0.00007 -0.00023 0.18785 D65 -1.00412 0.00000 0.00084 0.00004 0.00087 -1.00325 D66 -0.18360 0.00000 0.00061 0.00006 0.00067 -0.18293 D67 0.05621 0.00000 0.00059 0.00003 0.00062 0.05683 D68 0.87673 0.00000 0.00036 0.00005 0.00042 0.87714 D69 2.38871 0.00000 -0.00013 0.00007 -0.00006 2.38864 D70 0.59893 0.00000 0.00053 -0.00006 0.00047 0.59940 D71 0.59773 0.00000 -0.00066 0.00007 -0.00059 0.59714 D72 -1.19205 0.00000 0.00001 -0.00006 -0.00005 -1.19210 D73 -0.58900 0.00000 0.00031 -0.00017 0.00014 -0.58886 D74 0.64722 0.00000 0.00057 -0.00016 0.00041 0.64763 D75 -1.46336 0.00000 0.00025 -0.00022 0.00003 -1.46333 D76 -0.22714 -0.00001 0.00051 -0.00021 0.00030 -0.22684 D77 -0.87305 0.00000 -0.00035 0.00012 -0.00023 -0.87327 D78 0.16990 0.00000 -0.00019 0.00001 -0.00018 0.16973 D79 0.22561 0.00000 -0.00044 0.00019 -0.00025 0.22536 D80 1.26857 0.00000 -0.00028 0.00008 -0.00020 1.26837 D81 1.29664 0.00000 -0.00016 0.00006 -0.00009 1.29655 D82 0.20572 0.00000 -0.00022 0.00006 -0.00016 0.20556 D83 0.22686 0.00000 -0.00048 0.00020 -0.00028 0.22659 D84 -0.86406 0.00001 -0.00054 0.00020 -0.00034 -0.86440 D85 -0.60700 0.00000 0.00019 -0.00013 0.00006 -0.60694 D86 0.60541 0.00000 0.00041 -0.00028 0.00013 0.60554 D87 -1.43471 0.00000 0.00025 -0.00004 0.00021 -1.43450 D88 -0.22230 0.00000 0.00047 -0.00019 0.00027 -0.22203 D89 -2.08719 -0.00001 0.00030 -0.00001 0.00028 -2.08691 D90 0.12312 -0.00001 -0.00032 -0.00004 -0.00036 0.12276 D91 -1.37740 -0.00001 0.00053 -0.00007 0.00046 -1.37693 D92 0.83292 0.00000 -0.00008 -0.00009 -0.00018 0.83274 D93 0.44193 0.00000 0.00097 -0.00013 0.00084 0.44277 D94 -0.28185 0.00001 0.00110 -0.00002 0.00108 -0.28077 D95 -0.42389 -0.00001 0.00029 -0.00009 0.00021 -0.42368 D96 -1.14767 0.00000 0.00042 0.00002 0.00044 -1.14722 D97 -3.13174 0.00000 -0.00042 -0.00007 -0.00049 -3.13223 D98 0.00870 0.00000 -0.00043 -0.00008 -0.00050 0.00820 D99 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D100 3.14055 0.00000 0.00000 -0.00001 -0.00001 3.14054 D101 3.13163 0.00000 0.00041 0.00007 0.00048 3.13211 D102 -0.00972 0.00000 0.00040 0.00007 0.00046 -0.00926 D103 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D104 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D105 0.00004 0.00000 0.00001 0.00000 0.00001 0.00004 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 -3.14034 0.00000 0.00001 0.00001 0.00002 -3.14032 D108 0.00113 0.00000 0.00000 0.00000 0.00001 0.00114 D109 0.00017 0.00000 0.00001 0.00000 0.00001 0.00017 D110 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D111 3.14151 0.00000 0.00002 0.00000 0.00002 3.14153 D112 -0.00025 0.00000 0.00002 0.00000 0.00002 -0.00023 D113 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D114 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012791 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy=-1.746813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:25:35 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.659896 -0.187403 -0.064796 2 29 0 -0.862683 -0.026884 6.430242 3 29 0 2.292586 0.055467 3.997654 4 29 0 -1.937503 -0.149296 4.224116 5 29 0 0.228484 -1.322501 4.279469 6 29 0 1.425359 -1.321562 2.021781 7 29 0 -0.900011 -0.639073 2.028186 8 29 0 -1.365065 1.744467 2.589537 9 29 0 0.981767 1.089808 2.082875 10 29 0 0.157467 1.224591 4.528207 11 7 0 0.321279 -0.113136 -2.082818 12 6 0 1.363226 -0.079777 -2.958498 13 6 0 -0.948857 -0.085164 -2.573323 14 6 0 1.172878 -0.017497 -4.347606 15 1 0 2.358091 -0.102865 -2.524180 16 6 0 -1.218924 -0.022933 -3.949294 17 1 0 -1.749046 -0.113446 -1.840273 18 6 0 -0.140586 0.011575 -4.853903 19 1 0 2.033132 0.007410 -5.009041 20 1 0 -2.247140 -0.002498 -4.296408 21 1 0 -0.319040 0.059914 -5.924521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673045 0.000000 3 Cu 4.384993 3.984970 0.000000 4 Cu 5.014250 2.457074 4.241093 0.000000 5 Cu 4.510787 2.737717 2.497746 2.463934 0.000000 6 Cu 2.495206 5.132822 2.559760 4.187282 2.555321 7 Cu 2.649130 4.444577 3.814954 2.477576 2.609377 8 Cu 3.857211 4.259235 4.267778 2.566295 3.847280 9 Cu 2.519397 4.852689 2.540568 3.826542 3.348387 10 Cu 4.831339 2.494921 2.491400 2.523675 2.560194 11 N 2.047582 8.595429 6.394265 6.699316 6.476872 12 C 2.979894 9.649140 7.019263 7.905036 7.431027 13 C 2.981820 9.004165 7.328333 6.869258 7.062428 14 C 4.316768 10.968391 8.420359 9.119554 8.776180 15 H 2.989914 9.516345 6.524085 7.999612 7.232730 16 C 4.318141 10.385648 8.688546 8.205910 8.455555 17 H 2.993459 8.318326 7.102445 6.067423 6.543981 18 C 4.859621 11.307291 9.179996 9.255551 9.237665 19 H 5.135103 11.800174 9.010559 10.051949 9.555199 20 H 5.137275 10.815653 9.455366 8.527413 9.023125 21 H 5.946080 12.367023 10.260125 10.279010 10.311754 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423464 0.000000 8 Cu 4.184418 2.492520 0.000000 9 Cu 2.452594 2.555995 2.488555 0.000000 10 Cu 3.791124 3.292660 2.519289 2.584044 0.000000 11 N 4.418939 4.320708 5.303334 4.385923 6.747000 12 C 5.133134 5.504732 6.446094 5.189305 7.694543 13 C 5.317947 4.634984 5.493259 5.175717 7.305555 14 C 6.506414 6.733049 7.594053 6.527921 9.019640 15 H 4.798018 5.623770 6.589737 4.953958 7.506068 16 C 6.658258 6.017607 6.775055 6.516771 8.678640 17 H 5.143137 3.995262 4.818973 4.929123 6.781053 18 C 7.176662 6.954367 7.739966 7.109231 9.464895 19 H 7.181087 7.651394 8.503146 7.250671 9.795853 20 H 7.426082 6.497729 7.158644 7.232858 9.228311 21 H 8.251977 8.004477 8.741915 8.177480 10.528203 11 12 13 14 15 11 N 0.000000 12 C 1.361462 0.000000 13 C 1.361845 2.343953 0.000000 14 C 2.421494 1.403472 2.766663 0.000000 15 H 2.084109 1.085782 3.307361 2.176442 0.000000 16 C 2.421589 2.766298 1.403605 2.424748 3.851283 17 H 2.084485 3.307234 1.085571 3.851437 4.163703 18 C 2.812078 2.421230 2.421510 1.407967 3.418201 19 H 3.392307 2.158958 3.851435 1.085427 2.508444 20 H 3.392492 3.851067 2.159027 3.420434 4.935486 21 H 3.898543 3.412744 3.412953 2.172204 4.330802 16 17 18 19 20 16 C 0.000000 17 H 2.176509 0.000000 18 C 1.407949 3.418295 0.000000 19 H 3.420504 4.935642 2.179251 0.000000 20 H 1.085419 2.508587 2.179121 4.339201 0.000000 21 H 2.172137 4.330826 1.086464 2.524593 2.524325 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3040650 0.0886650 0.0810640 Leave Link 202 at Wed Jul 30 12:25:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.7252178884 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:25:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 12:26:14 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:26:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 12:26:40 2008, MaxMem= 1009254400 cpu: 13.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08222354619 DIIS: error= 3.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08222354619 IErMin= 1 ErrMin= 3.14D-04 ErrMax= 3.14D-04 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 9.66D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.13D-03 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.11D-05 CP: 1.00D+00 E= -2210.08224702360 Delta-E= -0.000023477407 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224702360 IErMin= 2 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.106D+01 Coeff: -0.559D-01 0.106D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=1.90D-04 DE=-2.35D-05 OVMax= 2.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.43D-06 CP: 1.00D+00 1.09D+00 E= -2210.08224709338 Delta-E= -0.000000069782 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224709338 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.734D+00 0.313D+00 Coeff: -0.470D-01 0.734D+00 0.313D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=1.49D-04 DE=-6.98D-08 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.10D+00 5.05D-01 E= -2210.08224742264 Delta-E= -0.000000329260 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224742264 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.147D+00 0.185D+00 0.680D+00 Coeff: -0.123D-01 0.147D+00 0.185D+00 0.680D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.40D-05 DE=-3.29D-07 OVMax= 8.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.10D+00 4.97D-01 6.79D-01 E= -2210.08224743437 Delta-E= -0.000000011726 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224743437 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.330D-01 0.980D-01 0.468D+00 0.405D+00 Coeff: -0.414D-02 0.330D-01 0.980D-01 0.468D+00 0.405D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=1.95D-05 DE=-1.17D-08 OVMax= 6.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 1.00D+00 1.10D+00 5.04D-01 7.71D-01 5.50D-01 E= -2210.08224744360 Delta-E= -0.000000009236 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224744360 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03-0.117D-01 0.423D-01 0.236D+00 0.334D+00 0.400D+00 Coeff: -0.347D-03-0.117D-01 0.423D-01 0.236D+00 0.334D+00 0.400D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=7.05D-06 DE=-9.24D-09 OVMax= 1.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.10D+00 5.16D-01 7.79D-01 6.25D-01 CP: 5.75D-01 E= -2210.08224744600 Delta-E= -0.000000002397 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224744600 IErMin= 7 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.120D-01 0.139D-01 0.778D-01 0.170D+00 0.258D+00 Coeff-Com: 0.491D+00 Coeff: 0.323D-03-0.120D-01 0.139D-01 0.778D-01 0.170D+00 0.258D+00 Coeff: 0.491D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.71D-06 DE=-2.40D-09 OVMax= 7.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 1.00D+00 1.10D+00 5.25D-01 7.78D-01 6.24D-01 CP: 5.52D-01 6.27D-01 E= -2210.08224744616 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224744616 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.658D-02 0.355D-02 0.233D-01 0.707D-01 0.120D+00 Coeff-Com: 0.329D+00 0.460D+00 Coeff: 0.253D-03-0.658D-02 0.355D-02 0.233D-01 0.707D-01 0.120D+00 Coeff: 0.329D+00 0.460D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.27D-06 DE=-1.59D-10 OVMax= 2.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 1.10D+00 5.25D-01 7.78D-01 6.30D-01 CP: 5.68D-01 6.65D-01 6.26D-01 E= -2210.08224744625 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224744625 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 7.77D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.234D-02-0.797D-03 0.498D-03 0.143D-01 0.332D-01 Coeff-Com: 0.146D+00 0.351D+00 0.459D+00 Coeff: 0.123D-03-0.234D-02-0.797D-03 0.498D-03 0.143D-01 0.332D-01 Coeff: 0.146D+00 0.351D+00 0.459D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=6.55D-07 DE=-8.91D-11 OVMax= 9.83D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.10D+00 5.24D-01 7.80D-01 6.34D-01 CP: 5.79D-01 6.70D-01 6.82D-01 6.60D-01 E= -2210.08224744614 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08224744625 IErMin=10 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 7.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.701D-03-0.109D-02-0.290D-02 0.933D-03 0.708D-02 Coeff-Com: 0.552D-01 0.174D+00 0.298D+00 0.469D+00 Coeff: 0.499D-04-0.701D-03-0.109D-02-0.290D-02 0.933D-03 0.708D-02 Coeff: 0.552D-01 0.174D+00 0.298D+00 0.469D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=1.83D-07 DE= 1.06D-10 OVMax= 4.59D-07 SCF Done: E(RB+HF-LYP) = -2210.08224745 A.U. after 10 cycles Convg = 0.9831D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054106675D+03 PE=-1.266918436148D+04 EE= 5.295322789474D+03 Leave Link 502 at Wed Jul 30 12:33:22 2008, MaxMem= 1009254400 cpu: 1526.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26037. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:33:43 2008, MaxMem= 1009254400 cpu: 41.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:33:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 12:36:30 2008, MaxMem= 1009254400 cpu: 579.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.63195843D-02 1.26048848D-02-3.94177652D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000009263 -0.000047125 -0.000041930 2 29 0.000010379 0.000035366 0.000025219 3 29 -0.000018853 0.000012735 0.000018942 4 29 -0.000035073 0.000019450 -0.000037575 5 29 0.000045876 -0.000036968 -0.000017916 6 29 0.000018082 0.000026563 0.000062038 7 29 -0.000035587 0.000026288 0.000014508 8 29 -0.000080439 -0.000000828 0.000005470 9 29 0.000068031 -0.000033677 -0.000039373 10 29 0.000054042 -0.000031480 0.000006631 11 7 -0.000005729 0.000042193 -0.000001977 12 6 -0.000021086 0.000025357 0.000015505 13 6 0.000023936 -0.000024115 -0.000001340 14 6 -0.000002633 0.000000068 -0.000007497 15 1 0.000005638 0.000000806 -0.000002665 16 6 -0.000002722 -0.000002183 -0.000007119 17 1 -0.000006436 -0.000002667 0.000003096 18 6 0.000000649 -0.000002508 0.000012879 19 1 -0.000000829 0.000000091 -0.000002607 20 1 -0.000003972 -0.000004272 0.000000473 21 1 -0.000004011 -0.000003096 -0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080439 RMS 0.000026233 Leave Link 716 at Wed Jul 30 12:36:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045282 RMS 0.000008426 Search for a local minimum. Step number 90 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 Trust test= 1.53D+00 RLast= 1.60D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00030 0.00112 0.00141 0.00247 0.00483 Eigenvalues --- 0.00714 0.00797 0.00844 0.01192 0.01469 Eigenvalues --- 0.01997 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02358 0.02677 Eigenvalues --- 0.03018 0.03155 0.04044 0.05430 0.06232 Eigenvalues --- 0.06874 0.07136 0.07802 0.08023 0.08432 Eigenvalues --- 0.09494 0.09526 0.09869 0.10424 0.10961 Eigenvalues --- 0.11425 0.11858 0.13380 0.16001 0.16003 Eigenvalues --- 0.16006 0.16137 0.17369 0.22021 0.22541 Eigenvalues --- 0.24552 0.33178 0.33629 0.33968 0.33979 Eigenvalues --- 0.36452 0.41029 0.43966 0.45464 0.45921 Eigenvalues --- 0.54591 0.641121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43648899D-07. Quartic linear search produced a step of 1.12956. Iteration 1 RMS(Cart)= 0.00417493 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71526 0.00003 0.00028 0.00039 0.00067 4.71593 R2 5.00613 0.00002 -0.00004 -0.00004 -0.00008 5.00605 R3 7.28907 0.00000 -0.00166 0.00056 -0.00110 7.28797 R4 4.76097 -0.00001 -0.00045 -0.00007 -0.00052 4.76045 R5 3.86937 0.00000 -0.00018 0.00000 -0.00018 3.86919 R6 7.53050 -0.00001 0.00043 -0.00040 0.00003 7.53053 R7 4.64320 0.00002 -0.00102 0.00023 -0.00079 4.64241 R8 5.17354 0.00002 -0.00042 -0.00036 -0.00079 5.17275 R9 4.71472 -0.00001 0.00070 -0.00025 0.00045 4.71516 R10 4.72006 0.00000 -0.00090 -0.00023 -0.00113 4.71893 R11 4.83724 -0.00001 -0.00004 -0.00048 -0.00052 4.83673 R12 4.80098 0.00000 -0.00007 0.00026 0.00018 4.80116 R13 4.70806 -0.00002 0.00095 -0.00019 0.00075 4.70882 R14 4.65616 0.00002 -0.00063 0.00002 -0.00062 4.65554 R15 4.68194 -0.00001 -0.00019 -0.00033 -0.00053 4.68141 R16 4.84959 -0.00001 0.00087 -0.00003 0.00084 4.85043 R17 4.76905 0.00001 0.00056 0.00050 0.00107 4.77012 R18 4.82886 -0.00002 0.00016 -0.00050 -0.00034 4.82852 R19 4.93101 0.00002 -0.00077 0.00056 -0.00022 4.93079 R20 4.57968 0.00002 -0.00063 0.00000 -0.00063 4.57906 R21 4.63473 -0.00002 -0.00026 -0.00021 -0.00047 4.63426 R22 4.71018 -0.00001 0.00009 -0.00007 0.00002 4.71020 R23 4.70269 0.00005 -0.00068 0.00035 -0.00033 4.70236 R24 4.76077 0.00003 -0.00088 0.00000 -0.00088 4.75988 R25 4.88314 0.00000 -0.00028 0.00019 -0.00009 4.88305 R26 2.57279 -0.00001 0.00006 0.00001 0.00007 2.57286 R27 2.57351 -0.00001 0.00000 0.00000 0.00000 2.57352 R28 2.65218 0.00000 -0.00003 0.00000 -0.00003 2.65214 R29 2.05183 0.00001 -0.00001 0.00000 -0.00001 2.05182 R30 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R31 2.05143 0.00001 -0.00001 0.00000 -0.00001 2.05142 R32 2.66067 -0.00001 0.00002 0.00000 0.00002 2.66069 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R34 2.66064 -0.00001 0.00000 0.00000 0.00000 2.66064 R35 2.05114 0.00000 -0.00001 0.00000 -0.00001 2.05114 R36 2.05312 0.00001 -0.00001 0.00000 -0.00001 2.05311 A1 1.38294 0.00000 0.00011 -0.00015 -0.00004 1.38290 A2 2.67118 0.00002 -0.00154 -0.00031 -0.00185 2.66933 A3 1.03348 0.00000 0.00007 -0.00002 0.00005 1.03353 A4 2.32879 0.00000 0.00029 0.00039 0.00068 2.32946 A5 2.18124 -0.00001 0.00122 0.00057 0.00178 2.18302 A6 2.57343 -0.00001 0.00151 0.00026 0.00177 2.57519 A7 1.36872 0.00000 -0.00001 0.00006 0.00006 1.36878 A8 1.01866 0.00000 0.00004 0.00005 0.00009 1.01875 A9 1.76382 0.00000 -0.00006 -0.00007 -0.00013 1.76369 A10 1.63079 0.00000 -0.00014 0.00003 -0.00011 1.63068 A11 1.45379 0.00000 -0.00005 0.00007 0.00002 1.45381 A12 1.07771 0.00000 0.00005 0.00003 0.00008 1.07779 A13 1.69761 0.00000 0.00001 -0.00004 -0.00003 1.69758 A14 2.24269 0.00000 0.00009 -0.00001 0.00007 2.24276 A15 2.02367 0.00000 -0.00010 -0.00026 -0.00036 2.02331 A16 1.74121 0.00000 -0.00034 0.00006 -0.00027 1.74094 A17 1.07784 -0.00001 0.00006 -0.00009 -0.00003 1.07781 A18 1.43720 0.00000 -0.00005 -0.00003 -0.00007 1.43712 A19 2.64795 -0.00001 0.00033 -0.00007 0.00026 2.64821 A20 1.96219 -0.00001 0.00003 -0.00010 -0.00007 1.96212 A21 2.05018 0.00000 0.00051 0.00009 0.00060 2.05078 A22 1.68661 0.00000 0.00022 -0.00004 0.00018 1.68679 A23 1.97330 0.00000 0.00009 -0.00013 -0.00004 1.97326 A24 2.10006 0.00000 -0.00006 0.00010 0.00003 2.10009 A25 2.20845 0.00000 -0.00021 0.00017 -0.00005 2.20840 A26 1.74319 0.00001 -0.00001 0.00016 0.00015 1.74334 A27 1.46423 0.00001 -0.00021 0.00021 -0.00001 1.46423 A28 1.10348 0.00000 0.00014 0.00000 0.00013 1.10361 A29 2.72168 0.00000 -0.00012 0.00021 0.00009 2.72177 A30 2.06194 -0.00001 0.00025 -0.00007 0.00017 2.06212 A31 2.04859 0.00000 0.00023 -0.00019 0.00004 2.04862 A32 1.70807 0.00000 -0.00010 -0.00006 -0.00016 1.70791 A33 2.03636 0.00000 -0.00012 0.00001 -0.00012 2.03624 A34 1.75770 0.00000 0.00014 -0.00017 -0.00003 1.75768 A35 1.67994 -0.00001 0.00040 -0.00010 0.00030 1.68024 A36 1.71723 0.00000 0.00001 -0.00002 -0.00001 1.71722 A37 1.07768 0.00000 0.00009 -0.00007 0.00003 1.07771 A38 1.43358 0.00000 0.00017 0.00002 0.00019 1.43377 A39 2.09671 0.00001 0.00021 -0.00001 0.00021 2.09691 A40 2.48550 0.00000 0.00016 0.00000 0.00016 2.48566 A41 2.02665 0.00000 0.00010 -0.00016 -0.00006 2.02659 A42 2.02004 -0.00001 0.00002 -0.00007 -0.00005 2.01999 A43 1.70374 -0.00001 0.00036 -0.00020 0.00016 1.70390 A44 2.02980 -0.00001 -0.00009 -0.00010 -0.00019 2.02962 A45 2.54226 0.00001 -0.00044 -0.00002 -0.00046 2.54179 A46 2.01561 0.00001 -0.00053 -0.00009 -0.00062 2.01499 A47 2.03856 0.00001 -0.00018 0.00011 -0.00006 2.03849 A48 1.69349 0.00000 0.00000 -0.00011 -0.00011 1.69338 A49 2.10393 -0.00001 -0.00059 -0.00020 -0.00078 2.10314 A50 2.10593 0.00001 0.00058 0.00020 0.00079 2.10672 A51 2.07329 0.00000 0.00001 -0.00001 0.00000 2.07329 A52 2.13400 0.00000 -0.00002 0.00000 -0.00001 2.13399 A53 2.03022 0.00000 -0.00004 0.00000 -0.00004 2.03018 A54 2.11896 -0.00001 0.00005 0.00000 0.00005 2.11902 A55 2.13347 0.00000 -0.00001 0.00000 -0.00001 2.13346 A56 2.03055 0.00000 -0.00002 0.00000 -0.00002 2.03053 A57 2.11917 0.00000 0.00003 0.00000 0.00003 2.11920 A58 2.07528 0.00000 0.00002 0.00000 0.00002 2.07529 A59 2.09055 0.00000 -0.00001 0.00000 -0.00001 2.09055 A60 2.11736 0.00000 -0.00001 0.00000 -0.00001 2.11735 A61 2.07553 0.00000 0.00001 0.00000 0.00002 2.07554 A62 2.09048 0.00000 -0.00001 0.00000 -0.00001 2.09047 A63 2.11718 0.00000 -0.00001 0.00000 -0.00001 2.11717 A64 2.07481 0.00000 -0.00001 0.00000 -0.00001 2.07480 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A66 2.10415 0.00000 0.00001 0.00000 0.00001 2.10415 D1 -0.89798 -0.00001 0.00011 -0.00013 -0.00002 -0.89800 D2 0.34618 0.00000 -0.00030 0.00006 -0.00024 0.34595 D3 2.66261 -0.00001 0.00022 -0.00082 -0.00060 2.66201 D4 -2.37642 0.00000 -0.00019 -0.00063 -0.00081 -2.37723 D5 0.29699 0.00001 0.00100 -0.00032 0.00068 0.29767 D6 -0.98859 0.00001 0.00054 -0.00007 0.00047 -0.98812 D7 -2.17981 0.00002 -0.00123 -0.00077 -0.00200 -2.18181 D8 2.81780 0.00002 -0.00169 -0.00052 -0.00221 2.81559 D9 -0.65603 0.00000 -0.00003 -0.00010 -0.00013 -0.65616 D10 0.39234 0.00000 0.00017 0.00001 0.00018 0.39251 D11 2.25857 0.00001 -0.00098 0.00002 -0.00096 2.25761 D12 -2.97625 0.00001 -0.00078 0.00013 -0.00065 -2.97690 D13 1.43020 0.00000 -0.00032 0.00003 -0.00030 1.42991 D14 0.10764 0.00000 -0.00106 0.00020 -0.00086 0.10677 D15 -2.69515 0.00000 0.00081 0.00083 0.00164 -2.69350 D16 2.26547 -0.00001 0.00008 0.00100 0.00108 2.26655 D17 -1.20724 0.00000 -0.00603 -0.00202 -0.00805 -1.21529 D18 1.94378 0.00000 -0.00659 -0.00214 -0.00873 1.93505 D19 -2.94670 -0.00003 -0.00422 -0.00238 -0.00660 -2.95330 D20 0.20432 -0.00002 -0.00478 -0.00250 -0.00728 0.19704 D21 2.44390 -0.00001 -0.00541 -0.00267 -0.00808 2.43582 D22 -0.68827 -0.00001 -0.00597 -0.00279 -0.00876 -0.69702 D23 1.59176 -0.00001 -0.00674 -0.00336 -0.01010 1.58166 D24 -1.54041 -0.00001 -0.00730 -0.00347 -0.01078 -1.55118 D25 -0.52998 0.00000 0.00030 0.00012 0.00041 -0.52957 D26 0.47398 0.00000 0.00022 0.00010 0.00032 0.47430 D27 0.24622 -0.00001 -0.00017 -0.00029 -0.00047 0.24575 D28 -0.97701 0.00000 -0.00004 -0.00015 -0.00019 -0.97720 D29 0.01475 0.00000 -0.00064 -0.00014 -0.00078 0.01397 D30 -1.01956 0.00000 -0.00032 0.00002 -0.00030 -1.01986 D31 1.52672 0.00001 -0.00021 0.00012 -0.00009 1.52664 D32 0.27542 0.00000 -0.00002 0.00015 0.00014 0.27555 D33 -0.80542 0.00000 0.00010 0.00013 0.00023 -0.80519 D34 0.20159 -0.00001 0.00025 -0.00008 0.00017 0.20177 D35 0.26792 0.00000 -0.00007 0.00015 0.00008 0.26800 D36 1.27494 -0.00001 0.00009 -0.00007 0.00002 1.27496 D37 1.78504 0.00000 -0.00031 0.00013 -0.00018 1.78486 D38 0.61729 0.00000 -0.00035 0.00012 -0.00023 0.61706 D39 1.13432 0.00000 -0.00045 0.00013 -0.00033 1.13399 D40 -0.03343 0.00000 -0.00049 0.00012 -0.00037 -0.03380 D41 -2.02482 0.00000 0.00005 0.00004 0.00009 -2.02473 D42 0.09830 0.00000 -0.00004 0.00005 0.00001 0.09831 D43 -1.29915 0.00001 -0.00012 0.00003 -0.00010 -1.29925 D44 0.82397 0.00000 -0.00021 0.00003 -0.00018 0.82379 D45 -0.25686 0.00000 0.00027 -0.00009 0.00018 -0.25668 D46 -1.46205 0.00000 0.00023 -0.00001 0.00021 -1.46184 D47 0.63380 0.00000 0.00048 -0.00008 0.00040 0.63420 D48 -0.57139 0.00000 0.00043 0.00000 0.00043 -0.57096 D49 0.55856 0.00000 -0.00012 -0.00032 -0.00044 0.55812 D50 -0.62765 0.00001 -0.00038 -0.00026 -0.00063 -0.62829 D51 -0.26440 0.00000 0.00005 -0.00012 -0.00007 -0.26447 D52 -1.45061 0.00000 -0.00020 -0.00006 -0.00027 -1.45088 D53 -1.16793 0.00001 -0.00077 0.00062 -0.00015 -1.16808 D54 0.12529 0.00000 0.00008 0.00042 0.00050 0.12578 D55 -0.44442 0.00000 -0.00056 0.00034 -0.00022 -0.44464 D56 0.84880 -0.00001 0.00029 0.00014 0.00043 0.84922 D57 1.95585 0.00000 0.00029 0.00011 0.00040 1.95625 D58 1.25005 0.00000 0.00013 0.00021 0.00034 1.25039 D59 0.73857 0.00000 0.00030 0.00023 0.00053 0.73910 D60 0.03276 0.00000 0.00014 0.00033 0.00047 0.03324 D61 0.26045 0.00000 -0.00029 0.00009 -0.00019 0.26026 D62 1.30924 0.00000 -0.00032 0.00012 -0.00020 1.30904 D63 -0.86094 0.00000 -0.00022 -0.00012 -0.00034 -0.86128 D64 0.18785 0.00000 -0.00026 -0.00009 -0.00035 0.18751 D65 -1.00325 0.00000 0.00099 0.00005 0.00104 -1.00220 D66 -0.18293 0.00000 0.00075 0.00009 0.00084 -0.18210 D67 0.05683 -0.00001 0.00071 0.00007 0.00077 0.05760 D68 0.87714 0.00000 0.00047 0.00010 0.00057 0.87771 D69 2.38864 0.00000 -0.00007 0.00009 0.00002 2.38866 D70 0.59940 -0.00001 0.00054 -0.00009 0.00045 0.59985 D71 0.59714 0.00000 -0.00067 0.00011 -0.00056 0.59659 D72 -1.19210 0.00000 -0.00006 -0.00007 -0.00013 -1.19223 D73 -0.58886 0.00000 0.00015 -0.00027 -0.00011 -0.58897 D74 0.64763 0.00000 0.00046 -0.00028 0.00018 0.64781 D75 -1.46333 0.00000 0.00003 -0.00033 -0.00029 -1.46363 D76 -0.22684 -0.00001 0.00034 -0.00034 0.00000 -0.22685 D77 -0.87327 0.00000 -0.00026 0.00018 -0.00007 -0.87335 D78 0.16973 0.00000 -0.00020 0.00002 -0.00018 0.16955 D79 0.22536 0.00000 -0.00028 0.00031 0.00003 0.22539 D80 1.26837 0.00000 -0.00023 0.00015 -0.00008 1.26829 D81 1.29655 0.00000 -0.00011 0.00006 -0.00004 1.29651 D82 0.20556 0.00000 -0.00018 0.00008 -0.00010 0.20547 D83 0.22659 0.00000 -0.00031 0.00032 0.00001 0.22659 D84 -0.86440 0.00001 -0.00038 0.00033 -0.00005 -0.86445 D85 -0.60694 0.00000 0.00007 -0.00021 -0.00014 -0.60708 D86 0.60554 0.00000 0.00015 -0.00043 -0.00029 0.60525 D87 -1.43450 0.00000 0.00024 -0.00009 0.00014 -1.43436 D88 -0.22203 0.00000 0.00031 -0.00032 -0.00001 -0.22203 D89 -2.08691 -0.00002 0.00032 -0.00003 0.00029 -2.08662 D90 0.12276 0.00000 -0.00041 -0.00005 -0.00045 0.12231 D91 -1.37693 -0.00001 0.00052 -0.00010 0.00042 -1.37651 D92 0.83274 0.00000 -0.00020 -0.00011 -0.00032 0.83242 D93 0.44277 0.00000 0.00095 -0.00022 0.00074 0.44351 D94 -0.28077 0.00000 0.00122 -0.00008 0.00114 -0.27963 D95 -0.42368 -0.00001 0.00023 -0.00014 0.00009 -0.42359 D96 -1.14722 -0.00001 0.00050 -0.00001 0.00049 -1.14673 D97 -3.13223 0.00000 -0.00056 -0.00012 -0.00067 -3.13291 D98 0.00820 0.00000 -0.00057 -0.00012 -0.00069 0.00751 D99 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00010 D100 3.14054 0.00000 -0.00001 -0.00001 -0.00002 3.14052 D101 3.13211 0.00000 0.00054 0.00011 0.00066 3.13277 D102 -0.00926 0.00000 0.00052 0.00011 0.00064 -0.00863 D103 -0.00022 0.00000 -0.00001 0.00000 0.00000 -0.00022 D104 -3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14157 D105 0.00004 0.00000 0.00001 0.00000 0.00001 0.00006 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 -3.14032 0.00000 0.00002 0.00001 0.00003 -3.14030 D108 0.00114 0.00000 0.00001 0.00000 0.00001 0.00115 D109 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D110 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D111 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D112 -0.00023 0.00000 0.00003 0.00000 0.00003 -0.00020 D113 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00010 D114 3.14141 0.00000 0.00000 0.00000 0.00000 3.14140 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14152 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.020299 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-2.608671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:36:53 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.656917 -0.186671 -0.064837 2 29 0 -0.861122 -0.025170 6.430837 3 29 0 2.293394 0.044914 3.996861 4 29 0 -1.937397 -0.141664 4.225565 5 29 0 0.223627 -1.323395 4.278921 6 29 0 1.418779 -1.326255 2.020525 7 29 0 -0.903271 -0.633731 2.028873 8 29 0 -1.357292 1.751464 2.592260 9 29 0 0.986110 1.086794 2.083624 10 29 0 0.163730 1.223881 4.529426 11 7 0 0.319143 -0.112439 -2.082905 12 6 0 1.362148 -0.074109 -2.957179 13 6 0 -0.950440 -0.090239 -2.575136 14 6 0 1.173393 -0.012459 -4.346515 15 1 0 2.356493 -0.092666 -2.521471 16 6 0 -1.218902 -0.028997 -3.951465 17 1 0 -1.751468 -0.122376 -1.843172 18 6 0 -0.139507 0.010652 -4.854604 19 1 0 2.034418 0.016541 -5.006775 20 1 0 -2.246725 -0.013239 -4.299977 21 1 0 -0.316719 0.058359 -5.925449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.672653 0.000000 3 Cu 4.385098 3.984987 0.000000 4 Cu 5.013985 2.456657 4.241075 0.000000 5 Cu 4.510889 2.737300 2.497150 2.463608 0.000000 6 Cu 2.495560 5.132409 2.559485 4.186810 2.555142 7 Cu 2.649088 4.444031 3.814735 2.477298 2.609263 8 Cu 3.856627 4.258789 4.267638 2.566737 3.846932 9 Cu 2.519120 4.852524 2.540666 3.826737 3.348092 10 Cu 4.831164 2.495157 2.491799 2.524238 2.560264 11 N 2.047486 8.595605 6.394214 6.699971 6.476756 12 C 2.979205 9.647806 7.017127 7.904643 7.430888 13 C 2.982364 9.006650 7.330203 6.872137 7.062379 14 C 4.316233 10.967713 8.418410 9.119993 8.776033 15 H 2.988720 9.513223 6.520090 7.997649 7.232506 16 C 4.318499 10.388465 8.690085 8.209308 8.455508 17 H 2.994482 8.322343 7.105975 6.071615 6.543965 18 C 4.859536 11.308545 9.179794 9.257704 9.237577 19 H 5.134350 11.798510 9.007404 10.051688 9.555027 20 H 5.137861 10.819907 9.457990 8.532118 9.023117 21 H 5.945988 12.368554 10.259878 10.281521 10.311662 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423133 0.000000 8 Cu 4.183994 2.492528 0.000000 9 Cu 2.452344 2.555966 2.488380 0.000000 10 Cu 3.791165 3.292716 2.518822 2.583999 0.000000 11 N 4.418221 4.321198 5.304878 4.386680 6.747801 12 C 5.133090 5.505090 6.443939 5.186405 7.692220 13 C 5.316110 4.636217 5.500853 5.180702 7.310478 14 C 6.505803 6.733802 7.593576 6.526111 9.018331 15 H 4.799039 5.623561 6.583561 4.947320 7.500444 16 C 6.656192 6.019117 6.783032 6.521454 8.683714 17 H 5.140811 3.996706 4.831119 4.937221 6.788991 18 C 7.175163 6.955632 7.743979 7.110844 9.466990 19 H 7.180881 7.652007 8.500529 7.246940 9.792664 20 H 7.423521 6.499555 7.169951 7.239589 9.235752 21 H 8.250309 8.005889 8.746471 8.179259 10.530607 11 12 13 14 15 11 N 0.000000 12 C 1.361501 0.000000 13 C 1.361846 2.343988 0.000000 14 C 2.421502 1.403454 2.766677 0.000000 15 H 2.084113 1.085775 3.307369 2.176452 0.000000 16 C 2.421583 2.766308 1.403604 2.424751 3.851284 17 H 2.084466 3.307257 1.085564 3.851444 4.163690 18 C 2.812086 2.421234 2.421521 1.407976 3.418216 19 H 3.392318 2.158936 3.851447 1.085425 2.508464 20 H 3.392481 3.851074 2.159018 3.420435 4.935484 21 H 3.898543 3.412736 3.412957 2.172207 4.330812 16 17 18 19 20 16 C 0.000000 17 H 2.176521 0.000000 18 C 1.407951 3.418309 0.000000 19 H 3.420504 4.935647 2.179253 0.000000 20 H 1.085416 2.508601 2.179116 4.339197 0.000000 21 H 2.172136 4.330837 1.086457 2.524591 2.524323 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3041371 0.0886428 0.0810644 Leave Link 202 at Wed Jul 30 12:37:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.7616277124 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:37:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 12:37:31 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:37:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.59492801324 Leave Link 401 at Wed Jul 30 12:38:06 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08218558300 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08218558300 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=1.79D-03 OVMax= 2.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.17D-05 CP: 1.00D+00 E= -2210.08224676101 Delta-E= -0.000061178011 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224676101 IErMin= 2 ErrMin= 7.35D-05 ErrMax= 7.35D-05 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.106D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.22D-04 DE=-6.12D-05 OVMax= 3.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.09D+00 E= -2210.08224690404 Delta-E= -0.000000143035 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224690404 IErMin= 3 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.736D+00 0.311D+00 Coeff: -0.468D-01 0.736D+00 0.311D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=2.36D-04 DE=-1.43D-07 OVMax= 1.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 1.10D+00 5.06D-01 E= -2210.08224780702 Delta-E= -0.000000902981 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224780702 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 3.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.147D+00 0.178D+00 0.687D+00 Coeff: -0.123D-01 0.147D+00 0.178D+00 0.687D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=5.42D-05 DE=-9.03D-07 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.10D+00 4.96D-01 6.96D-01 E= -2210.08224783739 Delta-E= -0.000000030370 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224783739 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 9.01D-06 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.237D-01 0.853D-01 0.443D+00 0.451D+00 Coeff: -0.341D-02 0.237D-01 0.853D-01 0.443D+00 0.451D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.25D-05 DE=-3.04D-08 OVMax= 9.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.10D+00 5.05D-01 7.83D-01 5.76D-01 E= -2210.08224785589 Delta-E= -0.000000018499 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224785589 IErMin= 6 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 6.83D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03-0.108D-01 0.412D-01 0.242D+00 0.366D+00 0.362D+00 Coeff: -0.421D-03-0.108D-01 0.412D-01 0.242D+00 0.366D+00 0.362D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.31D-05 DE=-1.85D-08 OVMax= 3.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.10D+00 5.16D-01 7.83D-01 6.69D-01 CP: 5.32D-01 E= -2210.08224786249 Delta-E= -0.000000006594 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224786249 IErMin= 7 ErrMin= 6.66D-07 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 6.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.120D-01 0.128D-01 0.784D-01 0.185D+00 0.249D+00 Coeff-Com: 0.486D+00 Coeff: 0.325D-03-0.120D-01 0.128D-01 0.784D-01 0.185D+00 0.249D+00 Coeff: 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=4.55D-06 DE=-6.59D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.10D+00 5.25D-01 7.86D-01 6.60D-01 CP: 5.26D-01 6.21D-01 E= -2210.08224786296 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224786296 IErMin= 8 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 6.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.655D-02 0.305D-02 0.232D-01 0.763D-01 0.119D+00 Coeff-Com: 0.318D+00 0.467D+00 Coeff: 0.253D-03-0.655D-02 0.305D-02 0.232D-01 0.763D-01 0.119D+00 Coeff: 0.318D+00 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=2.04D-06 DE=-4.74D-10 OVMax= 3.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.10D+00 5.25D-01 7.86D-01 6.66D-01 CP: 5.38D-01 6.59D-01 6.64D-01 E= -2210.08224786312 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224786312 IErMin= 9 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 7.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.228D-02-0.923D-03 0.142D-03 0.146D-01 0.339D-01 Coeff-Com: 0.133D+00 0.362D+00 0.459D+00 Coeff: 0.121D-03-0.228D-02-0.923D-03 0.142D-03 0.146D-01 0.339D-01 Coeff: 0.133D+00 0.362D+00 0.459D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=1.05D-06 DE=-1.57D-10 OVMax= 2.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.10D+00 5.23D-01 7.88D-01 6.70D-01 CP: 5.51D-01 6.65D-01 7.29D-01 6.66D-01 E= -2210.08224786314 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224786314 IErMin=10 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.613D-03-0.109D-02-0.329D-02 0.164D-03 0.681D-02 Coeff-Com: 0.461D-01 0.175D+00 0.291D+00 0.487D+00 Coeff: 0.464D-04-0.613D-03-0.109D-02-0.329D-02 0.164D-03 0.681D-02 Coeff: 0.461D-01 0.175D+00 0.291D+00 0.487D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.90D-07 DE=-2.09D-11 OVMax= 8.91D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.10D+00 5.23D-01 7.88D-01 6.71D-01 CP: 5.52D-01 6.80D-01 7.54D-01 6.82D-01 7.78D-01 E= -2210.08224786311 Delta-E= 0.000000000032 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08224786314 IErMin=11 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05 0.129D-03-0.523D-03-0.255D-02-0.379D-02-0.361D-02 Coeff-Com: 0.261D-02 0.383D-01 0.952D-01 0.359D+00 0.516D+00 Coeff: 0.412D-05 0.129D-03-0.523D-03-0.255D-02-0.379D-02-0.361D-02 Coeff: 0.261D-02 0.383D-01 0.952D-01 0.359D+00 0.516D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=2.14D-07 DE= 3.18D-11 OVMax= 7.37D-07 SCF Done: E(RB+HF-LYP) = -2210.08224786 A.U. after 11 cycles Convg = 0.8837D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521053539904D+03 PE=-1.266925659646D+04 EE= 5.295359180978D+03 Leave Link 502 at Wed Jul 30 12:45:17 2008, MaxMem= 1009254400 cpu: 1660.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:45:39 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:45:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 12:48:28 2008, MaxMem= 1009254400 cpu: 569.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.63024216D-02 1.21768677D-02-3.94282014D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000012861 -0.000064354 -0.000026292 2 29 0.000024809 0.000035588 0.000047160 3 29 -0.000007181 0.000038878 0.000024014 4 29 -0.000046678 0.000047422 -0.000050430 5 29 0.000035438 -0.000057439 -0.000004075 6 29 0.000044841 0.000006080 0.000042521 7 29 -0.000061386 0.000035997 -0.000000954 8 29 -0.000097124 -0.000002207 0.000002771 9 29 0.000070991 -0.000018685 -0.000042998 10 29 0.000054651 -0.000056234 0.000014897 11 7 0.000020811 0.000042915 -0.000028674 12 6 -0.000053546 0.000028344 0.000025623 13 6 0.000044353 -0.000023161 0.000016732 14 6 -0.000003763 0.000000947 -0.000016071 15 1 0.000011655 -0.000000081 -0.000004448 16 6 -0.000004786 -0.000001371 -0.000015607 17 1 -0.000012383 -0.000003034 0.000004094 18 6 0.000002848 -0.000002769 0.000025764 19 1 0.000000256 0.000000342 -0.000004197 20 1 -0.000005887 -0.000004134 -0.000000318 21 1 -0.000005059 -0.000003042 -0.000009511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097124 RMS 0.000032543 Leave Link 716 at Wed Jul 30 12:48:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053015 RMS 0.000010621 Search for a local minimum. Step number 91 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Trust test= 1.60D+00 RLast= 2.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00109 0.00140 0.00218 0.00476 Eigenvalues --- 0.00704 0.00805 0.00845 0.01115 0.01448 Eigenvalues --- 0.01837 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02360 0.02620 Eigenvalues --- 0.02966 0.03151 0.03962 0.05398 0.05627 Eigenvalues --- 0.06669 0.07057 0.07762 0.08017 0.08591 Eigenvalues --- 0.09370 0.09528 0.09764 0.10464 0.10940 Eigenvalues --- 0.11435 0.11940 0.13937 0.16001 0.16003 Eigenvalues --- 0.16008 0.16138 0.17662 0.22024 0.22578 Eigenvalues --- 0.24541 0.33178 0.33629 0.33968 0.33981 Eigenvalues --- 0.36452 0.41029 0.43974 0.45470 0.45923 Eigenvalues --- 0.54591 0.642871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.00876592D-07. Quartic linear search produced a step of 1.35432. Iteration 1 RMS(Cart)= 0.00787623 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71593 0.00002 0.00091 0.00058 0.00148 4.71741 R2 5.00605 0.00002 -0.00011 -0.00013 -0.00024 5.00581 R3 7.28797 0.00001 -0.00149 0.00147 -0.00002 7.28795 R4 4.76045 -0.00001 -0.00071 0.00000 -0.00070 4.75974 R5 3.86919 0.00001 -0.00025 0.00008 -0.00017 3.86902 R6 7.53053 0.00000 0.00004 -0.00074 -0.00070 7.52983 R7 4.64241 0.00004 -0.00107 0.00065 -0.00042 4.64199 R8 5.17275 0.00002 -0.00107 -0.00071 -0.00178 5.17097 R9 4.71516 -0.00001 0.00060 -0.00041 0.00019 4.71536 R10 4.71893 0.00001 -0.00153 -0.00028 -0.00181 4.71712 R11 4.83673 0.00001 -0.00070 -0.00050 -0.00120 4.83552 R12 4.80116 0.00000 0.00025 0.00044 0.00069 4.80185 R13 4.70882 -0.00003 0.00102 -0.00057 0.00046 4.70927 R14 4.65554 0.00003 -0.00084 0.00014 -0.00069 4.65485 R15 4.68141 -0.00001 -0.00071 -0.00058 -0.00129 4.68012 R16 4.85043 -0.00002 0.00113 -0.00014 0.00099 4.85142 R17 4.77012 0.00001 0.00144 0.00089 0.00233 4.77245 R18 4.82852 0.00000 -0.00046 -0.00078 -0.00123 4.82728 R19 4.93079 0.00003 -0.00029 0.00118 0.00089 4.93168 R20 4.57906 0.00004 -0.00085 0.00027 -0.00058 4.57848 R21 4.63426 -0.00001 -0.00064 -0.00017 -0.00081 4.63345 R22 4.71020 -0.00001 0.00002 -0.00005 -0.00003 4.71016 R23 4.70236 0.00005 -0.00045 0.00064 0.00019 4.70254 R24 4.75988 0.00004 -0.00120 0.00007 -0.00112 4.75876 R25 4.88305 0.00001 -0.00012 0.00034 0.00023 4.88328 R26 2.57286 -0.00003 0.00010 -0.00002 0.00008 2.57294 R27 2.57352 -0.00002 0.00000 -0.00001 -0.00001 2.57350 R28 2.65214 0.00001 -0.00005 0.00001 -0.00004 2.65211 R29 2.05182 0.00001 -0.00002 0.00001 -0.00001 2.05181 R30 2.65243 0.00001 0.00000 0.00001 0.00000 2.65243 R31 2.05142 0.00001 -0.00002 0.00001 -0.00001 2.05141 R32 2.66069 -0.00001 0.00002 -0.00001 0.00002 2.66070 R33 2.05116 0.00000 0.00000 0.00000 0.00000 2.05115 R34 2.66064 -0.00001 0.00000 0.00000 0.00000 2.66065 R35 2.05114 0.00000 -0.00001 0.00000 -0.00001 2.05113 R36 2.05311 0.00001 -0.00002 0.00001 -0.00001 2.05309 A1 1.38290 0.00000 -0.00006 -0.00025 -0.00031 1.38259 A2 2.66933 0.00002 -0.00250 -0.00065 -0.00314 2.66619 A3 1.03353 0.00000 0.00007 -0.00009 -0.00002 1.03351 A4 2.32946 0.00000 0.00092 0.00055 0.00146 2.33092 A5 2.18302 -0.00002 0.00242 0.00102 0.00343 2.18645 A6 2.57519 -0.00002 0.00239 0.00057 0.00295 2.57814 A7 1.36878 0.00000 0.00008 0.00012 0.00020 1.36897 A8 1.01875 -0.00001 0.00012 0.00006 0.00019 1.01894 A9 1.76369 0.00000 -0.00017 -0.00014 -0.00031 1.76338 A10 1.63068 0.00000 -0.00015 0.00007 -0.00009 1.63059 A11 1.45381 0.00000 0.00002 0.00007 0.00009 1.45390 A12 1.07779 0.00000 0.00011 0.00003 0.00014 1.07793 A13 1.69758 -0.00001 -0.00004 -0.00005 -0.00009 1.69750 A14 2.24276 0.00000 0.00010 -0.00005 0.00005 2.24282 A15 2.02331 0.00000 -0.00048 -0.00045 -0.00093 2.02238 A16 1.74094 0.00001 -0.00037 0.00014 -0.00023 1.74071 A17 1.07781 -0.00001 -0.00004 -0.00021 -0.00025 1.07756 A18 1.43712 0.00000 -0.00010 -0.00004 -0.00015 1.43698 A19 2.64821 -0.00001 0.00035 -0.00003 0.00032 2.64853 A20 1.96212 -0.00001 -0.00009 -0.00015 -0.00024 1.96188 A21 2.05078 -0.00001 0.00081 0.00011 0.00092 2.05170 A22 1.68679 0.00000 0.00024 -0.00009 0.00015 1.68694 A23 1.97326 0.00000 -0.00005 -0.00022 -0.00027 1.97299 A24 2.10009 0.00000 0.00004 0.00011 0.00015 2.10024 A25 2.20840 0.00000 -0.00006 0.00027 0.00021 2.20861 A26 1.74334 0.00000 0.00021 0.00019 0.00040 1.74374 A27 1.46423 0.00001 -0.00001 0.00028 0.00028 1.46450 A28 1.10361 0.00000 0.00018 -0.00013 0.00005 1.10366 A29 2.72177 0.00000 0.00012 0.00046 0.00058 2.72235 A30 2.06212 -0.00001 0.00024 -0.00019 0.00004 2.06216 A31 2.04862 0.00000 0.00005 -0.00035 -0.00030 2.04833 A32 1.70791 0.00000 -0.00021 -0.00014 -0.00035 1.70756 A33 2.03624 0.00000 -0.00016 0.00007 -0.00008 2.03616 A34 1.75768 0.00000 -0.00004 -0.00039 -0.00042 1.75726 A35 1.68024 -0.00001 0.00041 -0.00025 0.00016 1.68041 A36 1.71722 0.00000 -0.00001 -0.00007 -0.00008 1.71714 A37 1.07771 0.00000 0.00004 -0.00018 -0.00015 1.07756 A38 1.43377 -0.00001 0.00026 0.00001 0.00027 1.43404 A39 2.09691 0.00001 0.00028 -0.00003 0.00025 2.09716 A40 2.48566 0.00000 0.00021 0.00002 0.00024 2.48590 A41 2.02659 0.00000 -0.00008 -0.00028 -0.00036 2.02623 A42 2.01999 -0.00001 -0.00007 -0.00002 -0.00008 2.01991 A43 1.70390 -0.00001 0.00021 -0.00035 -0.00014 1.70376 A44 2.02962 0.00000 -0.00026 -0.00017 -0.00042 2.02920 A45 2.54179 0.00001 -0.00063 -0.00004 -0.00067 2.54112 A46 2.01499 0.00002 -0.00084 -0.00005 -0.00089 2.01409 A47 2.03849 0.00001 -0.00008 0.00025 0.00017 2.03866 A48 1.69338 0.00000 -0.00015 -0.00024 -0.00039 1.69298 A49 2.10314 0.00002 -0.00106 -0.00005 -0.00111 2.10203 A50 2.10672 -0.00002 0.00107 0.00006 0.00113 2.10785 A51 2.07329 0.00000 0.00000 -0.00001 0.00000 2.07329 A52 2.13399 0.00001 -0.00002 0.00001 -0.00001 2.13398 A53 2.03018 0.00000 -0.00005 0.00002 -0.00004 2.03015 A54 2.11902 -0.00001 0.00007 -0.00003 0.00005 2.11906 A55 2.13346 0.00001 -0.00001 0.00001 0.00000 2.13346 A56 2.03053 0.00000 -0.00003 0.00001 -0.00002 2.03051 A57 2.11920 -0.00001 0.00004 -0.00002 0.00002 2.11922 A58 2.07529 -0.00001 0.00002 -0.00001 0.00001 2.07531 A59 2.09055 0.00000 -0.00001 0.00000 -0.00001 2.09053 A60 2.11735 0.00000 -0.00001 0.00001 0.00000 2.11734 A61 2.07554 -0.00001 0.00002 -0.00001 0.00001 2.07556 A62 2.09047 0.00000 -0.00001 0.00000 -0.00001 2.09046 A63 2.11717 0.00000 -0.00001 0.00001 0.00000 2.11717 A64 2.07480 0.00000 -0.00001 0.00000 -0.00001 2.07479 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.10415 0.00000 0.00001 0.00000 0.00001 2.10416 D1 -0.89800 0.00000 -0.00003 -0.00017 -0.00020 -0.89820 D2 0.34595 0.00000 -0.00032 0.00009 -0.00023 0.34572 D3 2.66201 -0.00001 -0.00081 -0.00112 -0.00191 2.66010 D4 -2.37723 0.00000 -0.00110 -0.00085 -0.00194 -2.37917 D5 0.29767 0.00000 0.00092 -0.00082 0.00010 0.29777 D6 -0.98812 0.00001 0.00063 -0.00022 0.00041 -0.98771 D7 -2.18181 0.00002 -0.00271 -0.00168 -0.00439 -2.18619 D8 2.81559 0.00003 -0.00300 -0.00109 -0.00408 2.81151 D9 -0.65616 0.00000 -0.00017 -0.00021 -0.00039 -0.65655 D10 0.39251 0.00000 0.00024 -0.00003 0.00021 0.39272 D11 2.25761 0.00002 -0.00130 -0.00018 -0.00148 2.25613 D12 -2.97690 0.00002 -0.00088 0.00000 -0.00088 -2.97778 D13 1.42991 0.00000 -0.00040 0.00020 -0.00020 1.42970 D14 0.10677 0.00000 -0.00117 0.00060 -0.00057 0.10620 D15 -2.69350 -0.00001 0.00223 0.00129 0.00354 -2.68997 D16 2.26655 -0.00001 0.00146 0.00169 0.00317 2.26972 D17 -1.21529 0.00000 -0.01091 -0.00393 -0.01484 -1.23013 D18 1.93505 0.00000 -0.01182 -0.00411 -0.01594 1.91912 D19 -2.95330 -0.00003 -0.00894 -0.00432 -0.01325 -2.96655 D20 0.19704 -0.00003 -0.00985 -0.00450 -0.01435 0.18270 D21 2.43582 -0.00001 -0.01094 -0.00474 -0.01568 2.42014 D22 -0.69702 -0.00001 -0.01186 -0.00492 -0.01678 -0.71380 D23 1.58166 -0.00001 -0.01368 -0.00580 -0.01949 1.56217 D24 -1.55118 -0.00001 -0.01460 -0.00598 -0.02059 -1.57177 D25 -0.52957 0.00000 0.00056 0.00006 0.00062 -0.52895 D26 0.47430 0.00000 0.00044 0.00005 0.00049 0.47479 D27 0.24575 0.00000 -0.00063 -0.00045 -0.00108 0.24468 D28 -0.97720 0.00000 -0.00026 -0.00023 -0.00048 -0.97769 D29 0.01397 0.00001 -0.00106 -0.00020 -0.00126 0.01271 D30 -1.01986 0.00000 -0.00041 0.00004 -0.00037 -1.02023 D31 1.52664 0.00001 -0.00012 0.00027 0.00015 1.52679 D32 0.27555 0.00000 0.00019 0.00032 0.00050 0.27606 D33 -0.80519 0.00000 0.00031 0.00021 0.00053 -0.80467 D34 0.20177 -0.00001 0.00024 -0.00020 0.00003 0.20180 D35 0.26800 0.00000 0.00010 0.00029 0.00040 0.26840 D36 1.27496 -0.00001 0.00003 -0.00013 -0.00010 1.27486 D37 1.78486 0.00000 -0.00025 0.00029 0.00005 1.78490 D38 0.61706 0.00000 -0.00031 0.00037 0.00006 0.61712 D39 1.13399 0.00000 -0.00044 0.00029 -0.00015 1.13384 D40 -0.03380 0.00000 -0.00050 0.00036 -0.00014 -0.03395 D41 -2.02473 0.00000 0.00012 0.00006 0.00018 -2.02455 D42 0.09831 0.00000 0.00001 0.00024 0.00026 0.09856 D43 -1.29925 0.00001 -0.00013 0.00003 -0.00011 -1.29936 D44 0.82379 0.00000 -0.00024 0.00021 -0.00004 0.82376 D45 -0.25668 0.00000 0.00024 -0.00022 0.00003 -0.25666 D46 -1.46184 0.00000 0.00029 -0.00010 0.00019 -1.46165 D47 0.63420 0.00000 0.00054 -0.00027 0.00027 0.63447 D48 -0.57096 0.00000 0.00059 -0.00016 0.00043 -0.57053 D49 0.55812 0.00000 -0.00060 -0.00061 -0.00121 0.55691 D50 -0.62829 0.00001 -0.00086 -0.00056 -0.00142 -0.62971 D51 -0.26447 0.00000 -0.00010 -0.00024 -0.00034 -0.26481 D52 -1.45088 0.00000 -0.00036 -0.00019 -0.00056 -1.45143 D53 -1.16808 0.00001 -0.00021 0.00127 0.00106 -1.16702 D54 0.12578 0.00000 0.00067 0.00078 0.00145 0.12724 D55 -0.44464 0.00000 -0.00030 0.00077 0.00047 -0.44417 D56 0.84922 -0.00001 0.00058 0.00028 0.00086 0.85008 D57 1.95625 -0.00001 0.00054 0.00017 0.00072 1.95697 D58 1.25039 -0.00001 0.00047 0.00041 0.00087 1.25127 D59 0.73910 0.00000 0.00072 0.00044 0.00116 0.74026 D60 0.03324 0.00000 0.00064 0.00068 0.00132 0.03455 D61 0.26026 0.00000 -0.00026 0.00023 -0.00003 0.26022 D62 1.30904 0.00001 -0.00027 0.00026 -0.00001 1.30903 D63 -0.86128 0.00000 -0.00046 -0.00018 -0.00064 -0.86192 D64 0.18751 0.00000 -0.00047 -0.00014 -0.00062 0.18689 D65 -1.00220 -0.00001 0.00141 0.00005 0.00146 -1.00074 D66 -0.18210 -0.00001 0.00113 0.00006 0.00120 -0.18090 D67 0.05760 -0.00001 0.00104 0.00015 0.00120 0.05880 D68 0.87771 0.00000 0.00077 0.00016 0.00093 0.87864 D69 2.38866 -0.00001 0.00003 0.00030 0.00033 2.38899 D70 0.59985 -0.00001 0.00061 -0.00016 0.00045 0.60030 D71 0.59659 0.00000 -0.00075 0.00036 -0.00039 0.59620 D72 -1.19223 0.00000 -0.00017 -0.00009 -0.00027 -1.19249 D73 -0.58897 0.00000 -0.00015 -0.00060 -0.00075 -0.58972 D74 0.64781 0.00000 0.00025 -0.00064 -0.00040 0.64741 D75 -1.46363 0.00000 -0.00040 -0.00061 -0.00101 -1.46464 D76 -0.22685 -0.00001 0.00000 -0.00066 -0.00066 -0.22750 D77 -0.87335 0.00000 -0.00010 0.00035 0.00025 -0.87310 D78 0.16955 0.00000 -0.00024 0.00008 -0.00016 0.16939 D79 0.22539 0.00000 0.00003 0.00061 0.00064 0.22603 D80 1.26829 0.00000 -0.00010 0.00033 0.00023 1.26852 D81 1.29651 -0.00001 -0.00006 0.00012 0.00006 1.29657 D82 0.20547 0.00000 -0.00013 0.00015 0.00002 0.20549 D83 0.22659 0.00000 0.00001 0.00062 0.00063 0.22722 D84 -0.86445 0.00001 -0.00007 0.00066 0.00059 -0.86386 D85 -0.60708 0.00000 -0.00019 -0.00055 -0.00075 -0.60782 D86 0.60525 0.00000 -0.00039 -0.00084 -0.00123 0.60402 D87 -1.43436 0.00000 0.00019 -0.00033 -0.00014 -1.43450 D88 -0.22203 0.00000 -0.00001 -0.00062 -0.00063 -0.22266 D89 -2.08662 -0.00002 0.00039 -0.00004 0.00035 -2.08627 D90 0.12231 0.00000 -0.00061 0.00007 -0.00054 0.12177 D91 -1.37651 -0.00002 0.00057 -0.00024 0.00033 -1.37618 D92 0.83242 0.00000 -0.00043 -0.00013 -0.00056 0.83186 D93 0.44351 0.00000 0.00100 -0.00061 0.00039 0.44389 D94 -0.27963 0.00000 0.00154 -0.00039 0.00115 -0.27848 D95 -0.42359 0.00000 0.00012 -0.00034 -0.00022 -0.42381 D96 -1.14673 -0.00001 0.00067 -0.00012 0.00055 -1.14618 D97 -3.13291 0.00000 -0.00091 -0.00018 -0.00110 -3.13400 D98 0.00751 0.00000 -0.00093 -0.00019 -0.00112 0.00638 D99 0.00010 0.00000 -0.00001 -0.00001 -0.00001 0.00009 D100 3.14052 0.00000 -0.00003 -0.00001 -0.00004 3.14048 D101 3.13277 0.00000 0.00089 0.00018 0.00108 3.13384 D102 -0.00863 0.00000 0.00086 0.00018 0.00104 -0.00759 D103 -0.00022 0.00000 -0.00001 0.00001 0.00000 -0.00022 D104 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 D105 0.00006 0.00000 0.00002 0.00000 0.00002 0.00008 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14030 0.00000 0.00004 0.00001 0.00005 -3.14025 D108 0.00115 0.00000 0.00002 0.00000 0.00002 0.00117 D109 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D110 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14158 D111 3.14156 0.00000 0.00004 0.00001 0.00005 -3.14158 D112 -0.00020 0.00000 0.00004 0.00001 0.00004 -0.00016 D113 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D114 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D115 -3.14154 0.00000 0.00001 0.00001 0.00001 -3.14153 D116 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00025 0.00000 -0.00001 -0.00001 -0.00001 0.00024 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.038109 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-4.524360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:48:54 2008, MaxMem= 1009254400 cpu: 12.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.651181 -0.185904 -0.064936 2 29 0 -0.857635 -0.021752 6.432169 3 29 0 2.294667 0.025324 3.995379 4 29 0 -1.937314 -0.127171 4.228252 5 29 0 0.214437 -1.325099 4.278195 6 29 0 1.406018 -1.335055 2.018671 7 29 0 -0.909816 -0.623111 2.030091 8 29 0 -1.343080 1.764867 2.597941 9 29 0 0.993936 1.081079 2.084799 10 29 0 0.175735 1.222209 4.531898 11 7 0 0.315437 -0.111559 -2.083248 12 6 0 1.360230 -0.063619 -2.954975 13 6 0 -0.953079 -0.100133 -2.578572 14 6 0 1.174323 -0.002810 -4.344712 15 1 0 2.353613 -0.073732 -2.516814 16 6 0 -1.218697 -0.040415 -3.955522 17 1 0 -1.755567 -0.139722 -1.848582 18 6 0 -0.137491 0.009168 -4.856004 19 1 0 2.036670 0.034090 -5.002846 20 1 0 -2.245762 -0.033406 -4.306533 21 1 0 -0.312497 0.055948 -5.927246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.672019 0.000000 3 Cu 4.385410 3.984617 0.000000 4 Cu 5.013503 2.456435 4.241126 0.000000 5 Cu 4.511241 2.736358 2.496194 2.463241 0.000000 6 Cu 2.496346 5.131068 2.558848 4.185583 2.554489 7 Cu 2.648962 4.443270 3.814647 2.476614 2.609732 8 Cu 3.856617 4.257813 4.267558 2.567262 3.846687 9 Cu 2.518747 4.852235 2.541031 3.827073 3.347880 10 Cu 4.831119 2.495260 2.492040 2.525471 2.560203 11 N 2.047397 8.596307 6.394200 6.701504 6.476946 12 C 2.978260 9.645681 7.013452 7.904213 7.431213 13 C 2.983182 9.011588 7.333514 6.877667 7.062499 14 C 4.315517 10.966785 8.415051 9.121045 8.776352 15 H 2.987066 9.507845 6.513213 7.994425 7.232851 16 C 4.319060 10.393982 8.692806 8.215723 8.455672 17 H 2.995991 8.330128 7.112209 6.079564 6.543961 18 C 4.859464 11.311164 9.179468 9.261839 9.237841 19 H 5.133317 11.795749 9.001927 10.051454 9.555399 20 H 5.138744 10.828055 9.462595 8.540872 9.023226 21 H 5.945911 12.371676 10.259470 10.286287 10.311934 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422825 0.000000 8 Cu 4.183612 2.492510 0.000000 9 Cu 2.451915 2.555686 2.488479 0.000000 10 Cu 3.790713 3.292820 2.518227 2.584118 0.000000 11 N 4.417244 4.322324 5.308971 4.388093 6.749712 12 C 5.133790 5.506090 6.440972 5.181103 7.688280 13 C 5.312722 4.638443 5.516032 5.189717 7.319945 14 C 6.505475 6.735468 7.593578 6.522727 9.016211 15 H 4.802030 5.623712 6.573181 4.935296 7.490458 16 C 6.652534 6.021837 6.798705 6.529853 8.693386 17 H 5.136155 3.999133 4.854809 4.951930 6.804065 18 C 7.172901 6.958058 7.752240 7.113639 9.471129 19 H 7.181503 7.653490 8.496486 7.240041 9.787035 20 H 7.418760 6.502716 7.191689 7.251679 9.249762 21 H 8.247774 8.008566 8.755645 8.182330 10.535285 11 12 13 14 15 11 N 0.000000 12 C 1.361543 0.000000 13 C 1.361840 2.344016 0.000000 14 C 2.421515 1.403434 2.766688 0.000000 15 H 2.084124 1.085771 3.307374 2.176457 0.000000 16 C 2.421578 2.766315 1.403607 2.424754 3.851285 17 H 2.084447 3.307279 1.085561 3.851451 4.163683 18 C 2.812098 2.421234 2.421534 1.407984 3.418228 19 H 3.392332 2.158911 3.851457 1.085424 2.508473 20 H 3.392470 3.851078 2.159012 3.420436 4.935481 21 H 3.898549 3.412727 3.412964 2.172211 4.330821 16 17 18 19 20 16 C 0.000000 17 H 2.176532 0.000000 18 C 1.407953 3.418323 0.000000 19 H 3.420505 4.935652 2.179257 0.000000 20 H 1.085413 2.508610 2.179114 4.339198 0.000000 21 H 2.172137 4.330848 1.086451 2.524595 2.524323 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3042639 0.0885957 0.0810602 Leave Link 202 at Wed Jul 30 12:49:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.7439113319 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:49:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 12:49:33 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:49:44 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.62706591234 Leave Link 401 at Wed Jul 30 12:50:09 2008, MaxMem= 1009254400 cpu: 50.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08202654759 DIIS: error= 9.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08202654759 IErMin= 1 ErrMin= 9.53D-04 ErrMax= 9.53D-04 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 9.05D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=3.48D-03 OVMax= 4.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2210.08224460923 Delta-E= -0.000218061642 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08224460923 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 9.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.542D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=6.32D-04 DE=-2.18D-04 OVMax= 7.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.09D+00 E= -2210.08224493286 Delta-E= -0.000000323624 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224493286 IErMin= 3 ErrMin= 6.43D-05 ErrMax= 6.43D-05 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.739D+00 0.308D+00 Coeff: -0.469D-01 0.739D+00 0.308D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=4.18D-04 DE=-3.24D-07 OVMax= 2.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.26D-06 CP: 1.00D+00 1.10D+00 5.08D-01 E= -2210.08224838191 Delta-E= -0.000003449054 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224838191 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.146D+00 0.172D+00 0.694D+00 Coeff: -0.122D-01 0.146D+00 0.172D+00 0.694D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.92D-06 MaxDP=1.01D-04 DE=-3.45D-06 OVMax= 2.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.10D+00 4.96D-01 6.97D-01 E= -2210.08224849423 Delta-E= -0.000000112314 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224849423 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.198D-01 0.778D-01 0.430D+00 0.475D+00 Coeff: -0.311D-02 0.198D-01 0.778D-01 0.430D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=6.46D-05 DE=-1.12D-07 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.10D+00 5.06D-01 7.85D-01 5.97D-01 E= -2210.08224855299 Delta-E= -0.000000058766 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224855299 IErMin= 6 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 4.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03-0.106D-01 0.388D-01 0.242D+00 0.377D+00 0.353D+00 Coeff: -0.435D-03-0.106D-01 0.388D-01 0.242D+00 0.377D+00 0.353D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.74D-05 DE=-5.88D-08 OVMax= 5.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.10D+00 5.16D-01 7.82D-01 6.90D-01 CP: 5.15D-01 E= -2210.08224857669 Delta-E= -0.000000023703 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224857669 IErMin= 7 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.121D-01 0.117D-01 0.787D-01 0.192D+00 0.253D+00 Coeff-Com: 0.477D+00 Coeff: 0.330D-03-0.121D-01 0.117D-01 0.787D-01 0.192D+00 0.253D+00 Coeff: 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=7.97D-06 DE=-2.37D-08 OVMax= 1.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.10D+00 5.24D-01 7.87D-01 6.78D-01 CP: 5.24D-01 6.29D-01 E= -2210.08224857848 Delta-E= -0.000000001788 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224857848 IErMin= 8 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.635D-02 0.238D-02 0.216D-01 0.749D-01 0.118D+00 Coeff-Com: 0.302D+00 0.488D+00 Coeff: 0.248D-03-0.635D-02 0.238D-02 0.216D-01 0.749D-01 0.118D+00 Coeff: 0.302D+00 0.488D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=3.61D-06 DE=-1.79D-09 OVMax= 7.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.10D+00 5.24D-01 7.87D-01 6.85D-01 CP: 5.34D-01 6.63D-01 7.07D-01 E= -2210.08224857870 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224857870 IErMin= 9 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.219D-02-0.101D-02-0.414D-03 0.139D-01 0.334D-01 Coeff-Com: 0.123D+00 0.386D+00 0.447D+00 Coeff: 0.118D-03-0.219D-02-0.101D-02-0.414D-03 0.139D-01 0.334D-01 Coeff: 0.123D+00 0.386D+00 0.447D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=1.88D-06 DE=-2.19D-10 OVMax= 4.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.10D+00 5.23D-01 7.88D-01 6.90D-01 CP: 5.48D-01 6.69D-01 7.79D-01 6.61D-01 E= -2210.08224857883 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224857883 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-04-0.515D-03-0.105D-02-0.364D-02-0.880D-03 0.541D-02 Coeff-Com: 0.394D-01 0.180D+00 0.280D+00 0.501D+00 Coeff: 0.425D-04-0.515D-03-0.105D-02-0.364D-02-0.880D-03 0.541D-02 Coeff: 0.394D-01 0.180D+00 0.280D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=5.06D-07 DE=-1.27D-10 OVMax= 2.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.10D+00 5.23D-01 7.89D-01 6.90D-01 CP: 5.49D-01 6.85D-01 8.10D-01 6.78D-01 8.08D-01 E= -2210.08224857880 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08224857883 IErMin=11 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-05 0.172D-03-0.502D-03-0.272D-02-0.445D-02-0.443D-02 Coeff-Com: 0.662D-04 0.389D-01 0.971D-01 0.374D+00 0.501D+00 Coeff: 0.269D-05 0.172D-03-0.502D-03-0.272D-02-0.445D-02-0.443D-02 Coeff: 0.662D-04 0.389D-01 0.971D-01 0.374D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.76D-07 DE= 2.55D-11 OVMax= 1.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.10D+00 5.23D-01 7.88D-01 6.91D-01 CP: 5.49D-01 6.90D-01 8.27D-01 7.09D-01 8.97D-01 CP: 6.73D-01 E= -2210.08224857892 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08224857892 IErMin=12 ErrMin= 5.43D-08 ErrMax= 5.43D-08 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-05 0.266D-03-0.117D-03-0.113D-02-0.306D-02-0.435D-02 Coeff-Com: -0.109D-01-0.166D-01 0.629D-02 0.157D+00 0.386D+00 0.487D+00 Coeff: -0.876D-05 0.266D-03-0.117D-03-0.113D-02-0.306D-02-0.435D-02 Coeff: -0.109D-01-0.166D-01 0.629D-02 0.157D+00 0.386D+00 0.487D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.44D-07 DE=-1.20D-10 OVMax= 9.47D-07 SCF Done: E(RB+HF-LYP) = -2210.08224858 A.U. after 12 cycles Convg = 0.8162D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052765371D+03 PE=-1.266922114504D+04 EE= 5.295342219759D+03 Leave Link 502 at Wed Jul 30 12:58:10 2008, MaxMem= 1009254400 cpu: 1843.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26038. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 12:58:30 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:58:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 13:01:14 2008, MaxMem= 1009254400 cpu: 566.3 (Enter /share/apps//g03/l716.exe) Dipole = 3.63026338D-02 1.14677671D-02-3.94488753D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000011707 -0.000092026 0.000003081 2 29 0.000035927 0.000027582 0.000071335 3 29 0.000028929 0.000075579 0.000027138 4 29 -0.000044557 0.000094729 -0.000041331 5 29 0.000000630 -0.000087783 0.000015737 6 29 0.000069602 -0.000027706 -0.000002771 7 29 -0.000077515 0.000038815 -0.000026365 8 29 -0.000102632 -0.000006584 0.000000909 9 29 0.000061690 0.000014956 -0.000043525 10 29 0.000029938 -0.000080334 0.000012401 11 7 0.000054258 0.000043471 -0.000056708 12 6 -0.000083966 0.000033517 0.000030890 13 6 0.000060503 -0.000021172 0.000041103 14 6 -0.000004733 0.000001950 -0.000023024 15 1 0.000016377 -0.000001531 -0.000005925 16 6 -0.000006397 -0.000000333 -0.000024531 17 1 -0.000017379 -0.000004042 0.000004326 18 6 0.000003644 -0.000002912 0.000037260 19 1 0.000000806 0.000000563 -0.000005612 20 1 -0.000007566 -0.000003854 -0.000000914 21 1 -0.000005853 -0.000002885 -0.000013472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102632 RMS 0.000041414 Leave Link 716 at Wed Jul 30 13:01:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064640 RMS 0.000014280 Search for a local minimum. Step number 92 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 Trust test= 1.58D+00 RLast= 4.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00108 0.00141 0.00198 0.00472 Eigenvalues --- 0.00701 0.00815 0.00849 0.01062 0.01352 Eigenvalues --- 0.01781 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02363 0.02566 Eigenvalues --- 0.02945 0.03150 0.03831 0.04948 0.05453 Eigenvalues --- 0.06646 0.07116 0.07740 0.08065 0.08726 Eigenvalues --- 0.09228 0.09527 0.09830 0.10612 0.10934 Eigenvalues --- 0.11448 0.12040 0.14919 0.16001 0.16003 Eigenvalues --- 0.16020 0.16142 0.18325 0.22029 0.22645 Eigenvalues --- 0.24528 0.33178 0.33629 0.33968 0.33982 Eigenvalues --- 0.36446 0.41030 0.43979 0.45473 0.45926 Eigenvalues --- 0.54590 0.643001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.80332527D-07. Quartic linear search produced a step of 0.95214. Iteration 1 RMS(Cart)= 0.00881180 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71741 0.00001 0.00141 0.00028 0.00169 4.71910 R2 5.00581 0.00002 -0.00023 -0.00009 -0.00032 5.00549 R3 7.28795 0.00001 -0.00002 0.00105 0.00104 7.28899 R4 4.75974 -0.00001 -0.00067 0.00012 -0.00055 4.75919 R5 3.86902 0.00001 -0.00016 0.00005 -0.00011 3.86891 R6 7.52983 0.00000 -0.00067 -0.00009 -0.00076 7.52908 R7 4.64199 0.00004 -0.00040 0.00073 0.00033 4.64232 R8 5.17097 0.00003 -0.00169 0.00098 -0.00072 5.17025 R9 4.71536 -0.00001 0.00018 -0.00058 -0.00039 4.71496 R10 4.71712 0.00004 -0.00172 -0.00035 -0.00207 4.71505 R11 4.83552 0.00003 -0.00115 0.00019 -0.00096 4.83456 R12 4.80185 0.00001 0.00066 0.00022 0.00088 4.80273 R13 4.70927 -0.00002 0.00043 -0.00072 -0.00029 4.70898 R14 4.65485 0.00004 -0.00066 0.00031 -0.00034 4.65451 R15 4.68012 0.00000 -0.00123 -0.00043 -0.00166 4.67846 R16 4.85142 -0.00003 0.00094 -0.00039 0.00056 4.85198 R17 4.77245 -0.00001 0.00222 0.00074 0.00296 4.77541 R18 4.82728 0.00002 -0.00117 -0.00038 -0.00155 4.82573 R19 4.93168 0.00004 0.00084 0.00087 0.00171 4.93339 R20 4.57848 0.00005 -0.00055 0.00057 0.00002 4.57849 R21 4.63345 0.00001 -0.00077 -0.00012 -0.00089 4.63256 R22 4.71016 -0.00001 -0.00003 -0.00003 -0.00006 4.71010 R23 4.70254 0.00005 0.00018 0.00070 0.00088 4.70342 R24 4.75876 0.00003 -0.00107 0.00046 -0.00061 4.75815 R25 4.88328 0.00001 0.00021 0.00011 0.00033 4.88360 R26 2.57294 -0.00004 0.00008 -0.00002 0.00005 2.57300 R27 2.57350 -0.00004 -0.00001 0.00000 -0.00001 2.57349 R28 2.65211 0.00002 -0.00004 0.00001 -0.00003 2.65208 R29 2.05181 0.00001 -0.00001 0.00001 0.00000 2.05181 R30 2.65243 0.00002 0.00000 0.00000 0.00001 2.65244 R31 2.05141 0.00001 -0.00001 0.00001 0.00000 2.05142 R32 2.66070 -0.00001 0.00002 -0.00001 0.00001 2.66071 R33 2.05115 0.00001 0.00000 0.00000 0.00000 2.05115 R34 2.66065 -0.00002 0.00000 0.00000 0.00000 2.66065 R35 2.05113 0.00001 -0.00001 0.00000 0.00000 2.05113 R36 2.05309 0.00001 -0.00001 0.00001 0.00000 2.05309 A1 1.38259 0.00000 -0.00030 -0.00008 -0.00038 1.38221 A2 2.66619 0.00002 -0.00299 0.00025 -0.00273 2.66345 A3 1.03351 0.00001 -0.00002 -0.00005 -0.00007 1.03345 A4 2.33092 -0.00001 0.00139 0.00027 0.00165 2.33256 A5 2.18645 -0.00002 0.00327 0.00005 0.00330 2.18976 A6 2.57814 -0.00002 0.00281 -0.00029 0.00250 2.58065 A7 1.36897 0.00000 0.00019 -0.00004 0.00015 1.36912 A8 1.01894 0.00000 0.00018 -0.00012 0.00006 1.01900 A9 1.76338 0.00000 -0.00030 0.00008 -0.00021 1.76317 A10 1.63059 0.00001 -0.00008 -0.00004 -0.00012 1.63047 A11 1.45390 0.00000 0.00009 -0.00002 0.00006 1.45397 A12 1.07793 0.00000 0.00014 0.00009 0.00022 1.07815 A13 1.69750 -0.00001 -0.00008 0.00003 -0.00005 1.69744 A14 2.24282 0.00000 0.00005 0.00020 0.00025 2.24307 A15 2.02238 0.00000 -0.00088 -0.00044 -0.00133 2.02105 A16 1.74071 0.00001 -0.00022 0.00013 -0.00010 1.74061 A17 1.07756 -0.00001 -0.00024 -0.00019 -0.00042 1.07713 A18 1.43698 0.00000 -0.00014 0.00004 -0.00009 1.43688 A19 2.64853 -0.00001 0.00030 -0.00019 0.00012 2.64865 A20 1.96188 0.00000 -0.00023 -0.00030 -0.00053 1.96135 A21 2.05170 -0.00001 0.00088 0.00003 0.00091 2.05261 A22 1.68694 0.00000 0.00014 0.00007 0.00022 1.68716 A23 1.97299 0.00000 -0.00026 -0.00013 -0.00039 1.97260 A24 2.10024 -0.00001 0.00014 0.00006 0.00020 2.10044 A25 2.20861 0.00000 0.00020 0.00009 0.00028 2.20890 A26 1.74374 0.00000 0.00038 0.00002 0.00040 1.74414 A27 1.46450 0.00000 0.00026 0.00005 0.00031 1.46482 A28 1.10366 0.00000 0.00005 -0.00011 -0.00006 1.10360 A29 2.72235 -0.00001 0.00055 0.00023 0.00079 2.72314 A30 2.06216 -0.00001 0.00004 -0.00022 -0.00018 2.06198 A31 2.04833 0.00000 -0.00028 -0.00021 -0.00050 2.04783 A32 1.70756 0.00000 -0.00034 -0.00010 -0.00044 1.70712 A33 2.03616 0.00000 -0.00008 0.00007 -0.00001 2.03615 A34 1.75726 0.00001 -0.00040 -0.00025 -0.00066 1.75660 A35 1.68041 -0.00001 0.00016 -0.00022 -0.00007 1.68034 A36 1.71714 0.00000 -0.00008 -0.00012 -0.00020 1.71693 A37 1.07756 0.00000 -0.00014 -0.00014 -0.00028 1.07727 A38 1.43404 0.00000 0.00026 0.00002 0.00028 1.43432 A39 2.09716 0.00001 0.00024 0.00010 0.00034 2.09751 A40 2.48590 -0.00001 0.00023 0.00008 0.00031 2.48621 A41 2.02623 0.00000 -0.00034 -0.00017 -0.00050 2.02573 A42 2.01991 -0.00001 -0.00008 0.00005 -0.00002 2.01989 A43 1.70376 -0.00001 -0.00013 -0.00010 -0.00023 1.70353 A44 2.02920 0.00000 -0.00040 -0.00030 -0.00070 2.02850 A45 2.54112 0.00002 -0.00064 0.00024 -0.00040 2.54073 A46 2.01409 0.00002 -0.00085 0.00001 -0.00084 2.01325 A47 2.03866 0.00001 0.00016 0.00024 0.00040 2.03906 A48 1.69298 0.00001 -0.00038 -0.00024 -0.00062 1.69236 A49 2.10203 0.00006 -0.00106 0.00016 -0.00090 2.10113 A50 2.10785 -0.00006 0.00107 -0.00015 0.00092 2.10877 A51 2.07329 0.00000 0.00000 -0.00001 -0.00002 2.07327 A52 2.13398 0.00001 -0.00001 0.00001 0.00000 2.13398 A53 2.03015 0.00001 -0.00003 0.00002 -0.00002 2.03013 A54 2.11906 -0.00002 0.00004 -0.00003 0.00002 2.11908 A55 2.13346 0.00001 0.00000 0.00001 0.00001 2.13346 A56 2.03051 0.00000 -0.00002 0.00001 -0.00001 2.03050 A57 2.11922 -0.00001 0.00002 -0.00002 0.00000 2.11922 A58 2.07531 -0.00001 0.00001 0.00000 0.00001 2.07532 A59 2.09053 0.00001 -0.00001 0.00000 -0.00001 2.09052 A60 2.11734 0.00000 0.00000 0.00001 0.00000 2.11735 A61 2.07556 -0.00001 0.00001 -0.00001 0.00000 2.07556 A62 2.09046 0.00001 -0.00001 0.00000 -0.00001 2.09045 A63 2.11717 0.00000 0.00000 0.00001 0.00000 2.11717 A64 2.07479 0.00000 -0.00001 0.00000 -0.00001 2.07478 A65 2.10424 0.00000 0.00000 0.00000 0.00001 2.10424 A66 2.10416 0.00000 0.00001 0.00000 0.00000 2.10416 D1 -0.89820 0.00000 -0.00019 0.00001 -0.00018 -0.89838 D2 0.34572 0.00000 -0.00022 -0.00001 -0.00022 0.34550 D3 2.66010 -0.00001 -0.00182 -0.00082 -0.00262 2.65748 D4 -2.37917 -0.00001 -0.00185 -0.00083 -0.00266 -2.38183 D5 0.29777 -0.00001 0.00010 -0.00054 -0.00044 0.29733 D6 -0.98771 0.00000 0.00039 -0.00006 0.00033 -0.98739 D7 -2.18619 0.00002 -0.00418 -0.00017 -0.00434 -2.19053 D8 2.81151 0.00003 -0.00389 0.00032 -0.00356 2.80795 D9 -0.65655 0.00001 -0.00037 -0.00012 -0.00049 -0.65704 D10 0.39272 0.00000 0.00020 0.00001 0.00021 0.39293 D11 2.25613 0.00002 -0.00141 0.00041 -0.00099 2.25515 D12 -2.97778 0.00002 -0.00084 0.00055 -0.00028 -2.97807 D13 1.42970 0.00000 -0.00019 0.00019 0.00000 1.42970 D14 0.10620 0.00001 -0.00055 0.00039 -0.00015 0.10605 D15 -2.68997 -0.00001 0.00337 0.00052 0.00392 -2.68605 D16 2.26972 0.00000 0.00302 0.00073 0.00377 2.27348 D17 -1.23013 0.00000 -0.01413 -0.00229 -0.01642 -1.24655 D18 1.91912 0.00000 -0.01517 -0.00233 -0.01751 1.90160 D19 -2.96655 -0.00004 -0.01261 -0.00347 -0.01608 -2.98262 D20 0.18270 -0.00003 -0.01366 -0.00352 -0.01717 0.16553 D21 2.42014 -0.00002 -0.01493 -0.00332 -0.01823 2.40191 D22 -0.71380 -0.00001 -0.01597 -0.00336 -0.01933 -0.73312 D23 1.56217 -0.00001 -0.01855 -0.00348 -0.02205 1.54012 D24 -1.57177 0.00000 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0.00026 0.09882 D43 -1.29936 0.00001 -0.00010 0.00009 -0.00001 -1.29937 D44 0.82376 0.00000 -0.00004 0.00023 0.00020 0.82396 D45 -0.25666 -0.00001 0.00003 -0.00012 -0.00009 -0.25675 D46 -1.46165 0.00000 0.00018 0.00009 0.00027 -1.46139 D47 0.63447 -0.00001 0.00026 -0.00019 0.00007 0.63454 D48 -0.57053 -0.00001 0.00041 0.00002 0.00043 -0.57010 D49 0.55691 0.00001 -0.00115 -0.00026 -0.00141 0.55551 D50 -0.62971 0.00001 -0.00135 -0.00037 -0.00172 -0.63143 D51 -0.26481 0.00000 -0.00033 -0.00010 -0.00043 -0.26524 D52 -1.45143 0.00001 -0.00053 -0.00022 -0.00075 -1.45218 D53 -1.16702 0.00001 0.00101 0.00122 0.00223 -1.16479 D54 0.12724 -0.00001 0.00138 0.00078 0.00217 0.12940 D55 -0.44417 0.00000 0.00044 0.00051 0.00095 -0.44322 D56 0.85008 -0.00002 0.00082 0.00007 0.00089 0.85098 D57 1.95697 -0.00001 0.00068 0.00041 0.00110 1.95807 D58 1.25127 -0.00001 0.00083 0.00055 0.00139 1.25265 D59 0.74026 -0.00001 0.00110 0.00024 0.00135 0.74160 D60 0.03455 -0.00001 0.00125 0.00038 0.00164 0.03619 D61 0.26022 0.00001 -0.00003 0.00012 0.00009 0.26031 D62 1.30903 0.00001 -0.00001 0.00014 0.00013 1.30916 D63 -0.86192 0.00000 -0.00061 -0.00010 -0.00071 -0.86263 D64 0.18689 0.00001 -0.00059 -0.00008 -0.00067 0.18622 D65 -1.00074 -0.00001 0.00139 0.00024 0.00163 -0.99911 D66 -0.18090 -0.00001 0.00114 0.00023 0.00137 -0.17953 D67 0.05880 -0.00001 0.00114 0.00013 0.00127 0.06006 D68 0.87864 -0.00001 0.00088 0.00012 0.00101 0.87964 D69 2.38899 -0.00001 0.00031 0.00006 0.00038 2.38937 D70 0.60030 -0.00001 0.00043 -0.00023 0.00020 0.60050 D71 0.59620 0.00001 -0.00037 0.00031 -0.00007 0.59613 D72 -1.19249 0.00000 -0.00025 0.00001 -0.00024 -1.19274 D73 -0.58972 0.00000 -0.00072 -0.00028 -0.00099 -0.59072 D74 0.64741 -0.00001 -0.00038 -0.00037 -0.00075 0.64666 D75 -1.46464 0.00000 -0.00096 -0.00025 -0.00121 -1.46584 D76 -0.22750 0.00000 -0.00062 -0.00034 -0.00097 -0.22847 D77 -0.87310 0.00000 0.00024 0.00012 0.00036 -0.87274 D78 0.16939 0.00000 -0.00015 0.00008 -0.00007 0.16932 D79 0.22603 0.00000 0.00061 0.00030 0.00091 0.22694 D80 1.26852 0.00000 0.00022 0.00027 0.00049 1.26900 D81 1.29657 0.00000 0.00006 -0.00006 -0.00001 1.29656 D82 0.20549 0.00000 0.00002 0.00010 0.00012 0.20561 D83 0.22722 0.00000 0.00060 0.00030 0.00090 0.22813 D84 -0.86386 0.00001 0.00056 0.00047 0.00103 -0.86283 D85 -0.60782 0.00000 -0.00071 -0.00039 -0.00110 -0.60892 D86 0.60402 0.00001 -0.00117 -0.00039 -0.00156 0.60246 D87 -1.43450 0.00000 -0.00014 -0.00033 -0.00047 -1.43497 D88 -0.22266 0.00000 -0.00060 -0.00033 -0.00093 -0.22359 D89 -2.08627 -0.00002 0.00034 -0.00046 -0.00012 -2.08639 D90 0.12177 0.00001 -0.00051 -0.00001 -0.00053 0.12124 D91 -1.37618 -0.00002 0.00032 -0.00058 -0.00026 -1.37644 D92 0.83186 0.00001 -0.00053 -0.00014 -0.00067 0.83119 D93 0.44389 0.00000 0.00037 -0.00076 -0.00039 0.44350 D94 -0.27848 -0.00001 0.00110 -0.00026 0.00084 -0.27764 D95 -0.42381 0.00000 -0.00021 -0.00066 -0.00087 -0.42467 D96 -1.14618 -0.00001 0.00052 -0.00015 0.00037 -1.14581 D97 -3.13400 0.00000 -0.00104 -0.00005 -0.00110 -3.13510 D98 0.00638 0.00001 -0.00107 -0.00004 -0.00111 0.00527 D99 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D100 3.14048 0.00000 -0.00004 0.00000 -0.00004 3.14044 D101 3.13384 0.00000 0.00102 0.00006 0.00108 3.13492 D102 -0.00759 0.00000 0.00099 0.00005 0.00104 -0.00655 D103 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D104 3.14153 0.00000 -0.00004 0.00000 -0.00003 3.14150 D105 0.00008 0.00000 0.00002 0.00000 0.00002 0.00010 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14025 0.00000 0.00004 0.00000 0.00004 -3.14021 D108 0.00117 0.00000 0.00002 -0.00001 0.00001 0.00119 D109 0.00019 0.00000 0.00001 -0.00001 0.00000 0.00019 D110 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D111 -3.14158 0.00000 0.00005 0.00000 0.00005 -3.14153 D112 -0.00016 0.00000 0.00004 0.00000 0.00005 -0.00011 D113 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D114 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D115 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D116 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14153 0.00000 -0.00002 -0.00001 -0.00002 -3.14156 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00024 0.00000 -0.00001 -0.00001 -0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.042240 0.001800 NO RMS Displacement 0.008818 0.001200 NO Predicted change in Energy=-5.324026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 13:01:37 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.645117 -0.186536 -0.065058 2 29 0 -0.854149 -0.016183 6.433692 3 29 0 2.295720 0.003633 3.994038 4 29 0 -1.937322 -0.110698 4.230800 5 29 0 0.204072 -1.326791 4.277759 6 29 0 1.391768 -1.345432 2.017173 7 29 0 -0.917184 -0.611492 2.031304 8 29 0 -1.327316 1.779458 2.603671 9 29 0 1.002675 1.073967 2.085733 10 29 0 0.189226 1.220315 4.534291 11 7 0 0.311772 -0.111292 -2.083673 12 6 0 1.358206 -0.052047 -2.952778 13 6 0 -0.955559 -0.111773 -2.582136 14 6 0 1.175133 0.008532 -4.342887 15 1 0 2.350552 -0.052858 -2.512156 16 6 0 -1.218354 -0.053068 -3.959675 17 1 0 -1.759420 -0.160148 -1.854185 18 6 0 -0.135471 0.008198 -4.857421 19 1 0 2.038700 0.054694 -4.998834 20 1 0 -2.244570 -0.055758 -4.313215 21 1 0 -0.308286 0.054478 -5.929039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671624 0.000000 3 Cu 4.385991 3.984216 0.000000 4 Cu 5.012897 2.456610 4.241199 0.000000 5 Cu 4.511625 2.735978 2.495098 2.463059 0.000000 6 Cu 2.497241 5.129980 2.558340 4.184204 2.553668 7 Cu 2.648793 4.442903 3.814898 2.475734 2.610637 8 Cu 3.857167 4.256440 4.267677 2.567557 3.846623 9 Cu 2.518455 4.851905 2.541497 3.827314 3.347594 10 Cu 4.831261 2.495052 2.491887 2.527036 2.560035 11 N 2.047337 8.597321 6.394359 6.703059 6.477411 12 C 2.977501 9.643735 7.010013 7.903654 7.432204 13 C 2.983862 9.016905 7.336907 6.883310 7.062519 14 C 4.314949 10.966004 8.411900 9.121935 8.777333 15 H 2.985744 9.502613 6.506670 7.991037 7.234170 16 C 4.319535 10.399812 8.695601 8.222172 8.455825 17 H 2.997243 8.338414 7.118475 6.087786 6.543477 18 C 4.859422 11.313988 9.179272 9.265882 9.238452 19 H 5.132485 11.793059 8.996689 10.050982 9.556648 20 H 5.139478 10.836552 9.467218 8.549715 9.023093 21 H 5.945867 12.374978 10.259185 10.290936 10.312571 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422834 0.000000 8 Cu 4.183580 2.492480 0.000000 9 Cu 2.451445 2.555307 2.488944 0.000000 10 Cu 3.790126 3.293115 2.517903 2.584290 0.000000 11 N 4.416608 4.323606 5.313449 4.389320 6.751715 12 C 5.135599 5.507400 6.437435 5.175026 7.683855 13 C 5.309002 4.640585 5.532409 5.199005 7.329975 14 C 6.506190 6.737398 7.592964 6.518592 9.013585 15 H 4.806748 5.624340 6.561691 4.922101 7.479620 16 C 6.648733 6.024481 6.815243 6.538359 8.703462 17 H 5.130525 4.001262 4.880704 4.967410 6.820229 18 C 7.171110 6.960577 7.760525 7.116082 9.475174 19 H 7.183538 7.655318 8.491346 7.232105 9.780577 20 H 7.413503 6.505669 7.214755 7.264118 9.264454 21 H 8.245739 8.011325 8.764766 8.185019 10.539828 11 12 13 14 15 11 N 0.000000 12 C 1.361572 0.000000 13 C 1.361835 2.344024 0.000000 14 C 2.421528 1.403420 2.766688 0.000000 15 H 2.084139 1.085771 3.307376 2.176454 0.000000 16 C 2.421582 2.766316 1.403610 2.424753 3.851285 17 H 2.084439 3.307292 1.085562 3.851453 4.163688 18 C 2.812113 2.421232 2.421541 1.407988 3.418231 19 H 3.392343 2.158891 3.851457 1.085423 2.508463 20 H 3.392466 3.851078 2.159010 3.420436 4.935480 21 H 3.898562 3.412722 3.412969 2.172216 4.330823 16 17 18 19 20 16 C 0.000000 17 H 2.176535 0.000000 18 C 1.407955 3.418330 0.000000 19 H 3.420506 4.935654 2.179261 0.000000 20 H 1.085411 2.508605 2.179117 4.339202 0.000000 21 H 2.172138 4.330853 1.086449 2.524604 2.524328 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3043752 0.0885445 0.0810535 Leave Link 202 at Wed Jul 30 13:01:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.6456782393 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 13:01:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 13:02:15 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 13:02:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.62001358511 Leave Link 401 at Wed Jul 30 13:02:50 2008, MaxMem= 1009254400 cpu: 52.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08196914471 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08196914471 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.74D-04 MaxDP=3.96D-03 OVMax= 4.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.70D-05 CP: 1.00D+00 E= -2210.08210085899 Delta-E= -0.000131714273 Rises=F Damp=T DIIS: error= 6.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08210085899 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.14D-04 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.19D-03 DE=-1.32D-04 OVMax= 8.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 2.17D+00 E= -2210.08224466197 Delta-E= -0.000143802981 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224466197 IErMin= 3 ErrMin= 7.07D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 3.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D+00 0.148D+01 0.306D+00 Coeff: -0.789D+00 0.148D+01 0.306D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=4.51D-04 DE=-1.44D-04 OVMax= 3.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 2.19D+00 5.13D-01 E= -2210.08224916730 Delta-E= -0.000004505338 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224916730 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 6.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D+00 0.280D+00 0.168D+00 0.704D+00 Coeff: -0.152D+00 0.280D+00 0.168D+00 0.704D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.16D-04 DE=-4.51D-06 OVMax= 2.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.34D-06 CP: 1.00D+00 2.20D+00 4.95D-01 7.06D-01 E= -2210.08224931073 Delta-E= -0.000000143423 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08224931073 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.345D-01 0.754D-01 0.425D+00 0.486D+00 Coeff: -0.202D-01 0.345D-01 0.754D-01 0.425D+00 0.486D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=6.89D-05 DE=-1.43D-07 OVMax= 2.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 2.20D+00 5.09D-01 7.85D-01 6.29D-01 E= -2210.08224937507 Delta-E= -0.000000064342 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08224937507 IErMin= 6 ErrMin= 7.99D-06 ErrMax= 7.99D-06 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.211D-01 0.374D-01 0.235D+00 0.378D+00 0.360D+00 Coeff: 0.101D-01-0.211D-01 0.374D-01 0.235D+00 0.378D+00 0.360D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.87D-05 DE=-6.43D-08 OVMax= 6.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 2.20D+00 5.19D-01 7.82D-01 7.13D-01 CP: 4.99D-01 E= -2210.08224940081 Delta-E= -0.000000025741 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08224940081 IErMin= 7 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.240D-01 0.113D-01 0.776D-01 0.195D+00 0.268D+00 Coeff-Com: 0.460D+00 Coeff: 0.124D-01-0.240D-01 0.113D-01 0.776D-01 0.195D+00 0.268D+00 Coeff: 0.460D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=8.58D-06 DE=-2.57D-08 OVMax= 2.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 2.20D+00 5.26D-01 7.89D-01 6.97D-01 CP: 5.31D-01 6.00D-01 E= -2210.08224940328 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08224940328 IErMin= 8 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-02-0.121D-01 0.203D-02 0.199D-01 0.737D-01 0.122D+00 Coeff-Com: 0.283D+00 0.505D+00 Coeff: 0.631D-02-0.121D-01 0.203D-02 0.199D-01 0.737D-01 0.122D+00 Coeff: 0.283D+00 0.505D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.51D-06 DE=-2.47D-09 OVMax= 7.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 2.20D+00 5.26D-01 7.90D-01 7.03D-01 CP: 5.37D-01 6.38D-01 7.43D-01 E= -2210.08224940346 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08224940346 IErMin= 9 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.420D-02-0.103D-02-0.751D-03 0.141D-01 0.347D-01 Coeff-Com: 0.115D+00 0.408D+00 0.431D+00 Coeff: 0.222D-02-0.420D-02-0.103D-02-0.751D-03 0.141D-01 0.347D-01 Coeff: 0.115D+00 0.408D+00 0.431D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=2.09D-06 DE=-1.81D-10 OVMax= 4.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 2.20D+00 5.25D-01 7.90D-01 7.09D-01 CP: 5.51D-01 6.42D-01 8.10D-01 6.24D-01 E= -2210.08224940362 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08224940362 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 9.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.901D-03-0.953D-03-0.356D-02-0.847D-03 0.512D-02 Coeff-Com: 0.349D-01 0.181D+00 0.258D+00 0.527D+00 Coeff: 0.489D-03-0.901D-03-0.953D-03-0.356D-02-0.847D-03 0.512D-02 Coeff: 0.349D-01 0.181D+00 0.258D+00 0.527D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=4.82D-07 DE=-1.60D-10 OVMax= 2.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 2.20D+00 5.25D-01 7.90D-01 7.09D-01 CP: 5.52D-01 6.57D-01 8.38D-01 6.43D-01 8.30D-01 E= -2210.08224940358 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08224940362 IErMin=11 ErrMin= 5.17D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 6.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.323D-03-0.439D-03-0.253D-02-0.410D-02-0.409D-02 Coeff-Com: -0.233D-04 0.384D-01 0.894D-01 0.388D+00 0.495D+00 Coeff: -0.159D-03 0.323D-03-0.439D-03-0.253D-02-0.410D-02-0.409D-02 Coeff: -0.233D-04 0.384D-01 0.894D-01 0.388D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=3.82D-07 DE= 4.46D-11 OVMax= 1.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 2.20D+00 5.25D-01 7.90D-01 7.10D-01 CP: 5.52D-01 6.61D-01 8.57D-01 6.72D-01 9.08D-01 CP: 6.64D-01 E= -2210.08224940360 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2210.08224940362 IErMin=12 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 7.43D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-03 0.507D-03-0.109D-03-0.110D-02-0.301D-02-0.442D-02 Coeff-Com: -0.100D-01-0.166D-01 0.764D-02 0.177D+00 0.394D+00 0.457D+00 Coeff: -0.262D-03 0.507D-03-0.109D-03-0.110D-02-0.301D-02-0.442D-02 Coeff: -0.100D-01-0.166D-01 0.764D-02 0.177D+00 0.394D+00 0.457D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=1.63D-07 DE=-2.27D-11 OVMax= 8.78D-07 SCF Done: E(RB+HF-LYP) = -2210.08224940 A.U. after 12 cycles Convg = 0.8236D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052294181D+03 PE=-1.266902568075D+04 EE= 5.295245458923D+03 Leave Link 502 at Wed Jul 30 13:10:33 2008, MaxMem= 1009254400 cpu: 1791.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26036. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 13:10:55 2008, MaxMem= 1009254400 cpu: 41.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 13:11:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 13:13:39 2008, MaxMem= 1009254400 cpu: 565.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.64948038D-02 1.07992504D-02-3.94734599D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001525 -0.000119407 0.000036199 2 29 0.000038025 0.000009712 0.000078702 3 29 0.000084375 0.000103659 0.000019338 4 29 -0.000020211 0.000142941 -0.000002044 5 29 -0.000056291 -0.000114156 0.000034753 6 29 0.000071964 -0.000055843 -0.000054813 7 29 -0.000062894 0.000030489 -0.000050993 8 29 -0.000082598 -0.000014957 -0.000000025 9 29 0.000035320 0.000058171 -0.000036452 10 29 -0.000025683 -0.000088718 -0.000002392 11 7 0.000074904 0.000042148 -0.000077235 12 6 -0.000098482 0.000038145 0.000032023 13 6 0.000067407 -0.000019288 0.000062293 14 6 -0.000004804 0.000002833 -0.000025907 15 1 0.000017624 -0.000002702 -0.000006525 16 6 -0.000007143 0.000000631 -0.000030049 17 1 -0.000018992 -0.000005257 0.000003156 18 6 0.000002342 -0.000003033 0.000042036 19 1 0.000000617 0.000000685 -0.000006152 20 1 -0.000008032 -0.000003466 -0.000001169 21 1 -0.000005924 -0.000002589 -0.000014743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142941 RMS 0.000050242 Leave Link 716 at Wed Jul 30 13:13:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094168 RMS 0.000017503 Search for a local minimum. Step number 93 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 Trust test= 1.55D+00 RLast= 5.54D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00104 0.00146 0.00180 0.00468 Eigenvalues --- 0.00694 0.00821 0.00860 0.01007 0.01276 Eigenvalues --- 0.01753 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02366 0.02519 Eigenvalues --- 0.02956 0.03149 0.03566 0.04503 0.05446 Eigenvalues --- 0.06599 0.07152 0.07717 0.08122 0.08797 Eigenvalues --- 0.09100 0.09526 0.09839 0.10743 0.10930 Eigenvalues --- 0.11456 0.12108 0.15545 0.16001 0.16003 Eigenvalues --- 0.16047 0.16150 0.18919 0.22032 0.22669 Eigenvalues --- 0.24514 0.33178 0.33628 0.33968 0.33977 Eigenvalues --- 0.36425 0.41030 0.43977 0.45461 0.45928 Eigenvalues --- 0.54591 0.638221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.26729145D-07. Quartic linear search produced a step of 0.96868. Iteration 1 RMS(Cart)= 0.00987628 RMS(Int)= 0.00006690 Iteration 2 RMS(Cart)= 0.00005564 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71910 -0.00001 0.00164 0.00020 0.00184 4.72094 R2 5.00549 0.00001 -0.00031 -0.00025 -0.00056 5.00493 R3 7.28899 0.00001 0.00101 0.00162 0.00263 7.29162 R4 4.75919 -0.00001 -0.00054 0.00005 -0.00048 4.75871 R5 3.86891 0.00002 -0.00011 0.00007 -0.00004 3.86887 R6 7.52908 0.00002 -0.00073 -0.00010 -0.00083 7.52824 R7 4.64232 0.00004 0.00032 0.00062 0.00094 4.64326 R8 5.17025 0.00002 -0.00070 0.00027 -0.00042 5.16983 R9 4.71496 0.00000 -0.00038 -0.00005 -0.00043 4.71454 R10 4.71505 0.00006 -0.00201 0.00014 -0.00187 4.71318 R11 4.83456 0.00005 -0.00093 0.00004 -0.00089 4.83367 R12 4.80273 0.00001 0.00085 0.00054 0.00140 4.80413 R13 4.70898 -0.00001 -0.00028 -0.00065 -0.00093 4.70805 R14 4.65451 0.00004 -0.00033 0.00019 -0.00014 4.65436 R15 4.67846 0.00003 -0.00161 -0.00004 -0.00165 4.67681 R16 4.85198 -0.00003 0.00054 -0.00029 0.00025 4.85223 R17 4.77541 -0.00003 0.00287 0.00037 0.00323 4.77864 R18 4.82573 0.00004 -0.00150 -0.00041 -0.00191 4.82382 R19 4.93339 0.00004 0.00166 0.00106 0.00271 4.93610 R20 4.57849 0.00004 0.00002 0.00060 0.00062 4.57911 R21 4.63256 0.00003 -0.00086 0.00026 -0.00061 4.63195 R22 4.71010 -0.00001 -0.00006 0.00011 0.00006 4.71016 R23 4.70342 0.00004 0.00085 0.00074 0.00159 4.70501 R24 4.75815 0.00002 -0.00059 -0.00005 -0.00064 4.75751 R25 4.88360 0.00001 0.00032 0.00008 0.00039 4.88400 R26 2.57300 -0.00005 0.00005 -0.00004 0.00001 2.57301 R27 2.57349 -0.00004 -0.00001 -0.00001 -0.00002 2.57348 R28 2.65208 0.00002 -0.00003 0.00002 -0.00001 2.65207 R29 2.05181 0.00002 0.00000 0.00001 0.00001 2.05182 R30 2.65244 0.00002 0.00001 0.00001 0.00001 2.65245 R31 2.05142 0.00002 0.00000 0.00001 0.00001 2.05143 R32 2.66071 -0.00001 0.00001 -0.00001 0.00000 2.66071 R33 2.05115 0.00001 0.00000 0.00000 0.00000 2.05115 R34 2.66065 -0.00002 0.00000 0.00000 0.00000 2.66065 R35 2.05113 0.00001 0.00000 0.00000 0.00000 2.05113 R36 2.05309 0.00002 0.00000 0.00001 0.00001 2.05310 A1 1.38221 0.00001 -0.00037 -0.00013 -0.00050 1.38171 A2 2.66345 0.00002 -0.00265 0.00019 -0.00245 2.66100 A3 1.03345 0.00001 -0.00007 -0.00002 -0.00009 1.03335 A4 2.33256 -0.00001 0.00159 0.00000 0.00159 2.33415 A5 2.18976 -0.00003 0.00320 0.00002 0.00321 2.19296 A6 2.58065 -0.00003 0.00243 -0.00025 0.00216 2.58281 A7 1.36912 0.00000 0.00014 0.00001 0.00016 1.36928 A8 1.01900 0.00000 0.00006 -0.00011 -0.00005 1.01894 A9 1.76317 0.00000 -0.00020 -0.00004 -0.00024 1.76293 A10 1.63047 0.00000 -0.00012 0.00004 -0.00008 1.63039 A11 1.45397 0.00000 0.00006 0.00000 0.00006 1.45403 A12 1.07815 -0.00001 0.00021 -0.00002 0.00020 1.07835 A13 1.69744 -0.00001 -0.00005 -0.00009 -0.00014 1.69730 A14 2.24307 0.00000 0.00024 0.00010 0.00035 2.24341 A15 2.02105 0.00001 -0.00129 -0.00030 -0.00158 2.01947 A16 1.74061 0.00001 -0.00009 0.00016 0.00007 1.74068 A17 1.07713 0.00000 -0.00041 -0.00015 -0.00057 1.07657 A18 1.43688 0.00000 -0.00009 -0.00008 -0.00017 1.43671 A19 2.64865 -0.00001 0.00011 -0.00007 0.00004 2.64869 A20 1.96135 0.00000 -0.00052 -0.00013 -0.00065 1.96070 A21 2.05261 -0.00002 0.00088 -0.00003 0.00086 2.05347 A22 1.68716 -0.00001 0.00021 -0.00006 0.00015 1.68731 A23 1.97260 0.00000 -0.00038 -0.00006 -0.00044 1.97216 A24 2.10044 -0.00001 0.00019 0.00004 0.00023 2.10067 A25 2.20890 0.00000 0.00028 0.00013 0.00040 2.20930 A26 1.74414 -0.00001 0.00039 0.00008 0.00047 1.74461 A27 1.46482 0.00000 0.00030 0.00017 0.00047 1.46528 A28 1.10360 0.00000 -0.00006 -0.00017 -0.00023 1.10336 A29 2.72314 -0.00001 0.00076 0.00031 0.00107 2.72421 A30 2.06198 -0.00001 -0.00018 -0.00024 -0.00041 2.06157 A31 2.04783 0.00000 -0.00048 -0.00034 -0.00082 2.04700 A32 1.70712 0.00000 -0.00043 -0.00015 -0.00058 1.70654 A33 2.03615 0.00000 -0.00001 0.00010 0.00009 2.03624 A34 1.75660 0.00001 -0.00064 -0.00032 -0.00096 1.75564 A35 1.68034 -0.00001 -0.00006 -0.00036 -0.00042 1.67992 A36 1.71693 0.00001 -0.00019 -0.00004 -0.00024 1.71670 A37 1.07727 0.00000 -0.00027 -0.00016 -0.00043 1.07684 A38 1.43432 0.00000 0.00027 -0.00003 0.00024 1.43456 A39 2.09751 0.00000 0.00033 -0.00010 0.00024 2.09774 A40 2.48621 -0.00001 0.00030 -0.00008 0.00023 2.48643 A41 2.02573 0.00000 -0.00049 -0.00028 -0.00076 2.02497 A42 2.01989 -0.00001 -0.00002 0.00000 -0.00002 2.01987 A43 1.70353 -0.00001 -0.00022 -0.00032 -0.00053 1.70300 A44 2.02850 0.00001 -0.00067 -0.00016 -0.00084 2.02766 A45 2.54073 0.00002 -0.00038 0.00025 -0.00013 2.54060 A46 2.01325 0.00003 -0.00081 0.00018 -0.00063 2.01262 A47 2.03906 0.00001 0.00039 0.00040 0.00079 2.03985 A48 1.69236 0.00001 -0.00060 -0.00004 -0.00064 1.69172 A49 2.10113 0.00009 -0.00087 0.00042 -0.00045 2.10068 A50 2.10877 -0.00009 0.00089 -0.00042 0.00048 2.10924 A51 2.07327 0.00000 -0.00002 0.00000 -0.00002 2.07325 A52 2.13398 0.00001 0.00000 0.00001 0.00001 2.13399 A53 2.03013 0.00001 -0.00002 0.00002 0.00001 2.03014 A54 2.11908 -0.00002 0.00002 -0.00003 -0.00001 2.11906 A55 2.13346 0.00001 0.00001 0.00001 0.00002 2.13348 A56 2.03050 0.00001 -0.00001 0.00002 0.00001 2.03052 A57 2.11922 -0.00002 0.00000 -0.00003 -0.00003 2.11919 A58 2.07532 -0.00001 0.00001 -0.00001 0.00000 2.07532 A59 2.09052 0.00001 -0.00001 0.00000 -0.00001 2.09051 A60 2.11735 0.00000 0.00000 0.00000 0.00001 2.11735 A61 2.07556 -0.00001 0.00000 -0.00001 -0.00001 2.07555 A62 2.09045 0.00001 -0.00001 0.00000 0.00000 2.09045 A63 2.11717 0.00001 0.00000 0.00001 0.00001 2.11718 A64 2.07478 0.00000 -0.00001 0.00000 0.00000 2.07478 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10425 A66 2.10416 0.00000 0.00000 0.00000 0.00000 2.10416 D1 -0.89838 0.00000 -0.00017 -0.00007 -0.00025 -0.89862 D2 0.34550 0.00000 -0.00021 0.00009 -0.00012 0.34538 D3 2.65748 0.00000 -0.00254 -0.00032 -0.00284 2.65464 D4 -2.38183 -0.00001 -0.00257 -0.00015 -0.00271 -2.38454 D5 0.29733 -0.00001 -0.00043 -0.00104 -0.00148 0.29585 D6 -0.98739 0.00000 0.00032 -0.00029 0.00003 -0.98735 D7 -2.19053 0.00002 -0.00420 -0.00068 -0.00487 -2.19540 D8 2.80795 0.00004 -0.00345 0.00008 -0.00337 2.80458 D9 -0.65704 0.00001 -0.00048 -0.00012 -0.00060 -0.65764 D10 0.39293 0.00000 0.00020 -0.00005 0.00015 0.39308 D11 2.25515 0.00002 -0.00096 0.00009 -0.00085 2.25429 D12 -2.97807 0.00002 -0.00028 0.00017 -0.00010 -2.97817 D13 1.42970 0.00001 0.00000 0.00023 0.00022 1.42992 D14 0.10605 0.00001 -0.00015 0.00073 0.00058 0.10663 D15 -2.68605 -0.00001 0.00380 0.00010 0.00392 -2.68213 D16 2.27348 0.00000 0.00365 0.00061 0.00428 2.27776 D17 -1.24655 -0.00001 -0.01591 -0.00305 -0.01897 -1.26551 D18 1.90160 0.00000 -0.01697 -0.00294 -0.01992 1.88169 D19 -2.98262 -0.00004 -0.01557 -0.00367 -0.01923 -3.00185 D20 0.16553 -0.00004 -0.01663 -0.00356 -0.02018 0.14535 D21 2.40191 -0.00002 -0.01766 -0.00337 -0.02102 2.38089 D22 -0.73312 -0.00001 -0.01872 -0.00326 -0.02197 -0.75510 D23 1.54012 -0.00001 -0.02136 -0.00330 -0.02466 1.51546 D24 -1.59491 0.00000 -0.02241 -0.00319 -0.02562 -1.62053 D25 -0.52801 -0.00001 0.00091 0.00004 0.00095 -0.52706 D26 0.47551 -0.00001 0.00070 0.00005 0.00074 0.47625 D27 0.24306 0.00002 -0.00157 -0.00035 -0.00192 0.24114 D28 -0.97860 0.00001 -0.00089 -0.00026 -0.00115 -0.97975 D29 0.01111 0.00002 -0.00155 0.00002 -0.00153 0.00958 D30 -1.02067 0.00001 -0.00043 0.00009 -0.00034 -1.02100 D31 1.52730 0.00001 0.00050 0.00041 0.00091 1.52821 D32 0.27712 -0.00001 0.00103 0.00032 0.00135 0.27847 D33 -0.80414 -0.00001 0.00051 0.00001 0.00052 -0.80362 D34 0.20160 -0.00001 -0.00019 -0.00020 -0.00039 0.20121 D35 0.26892 0.00000 0.00051 0.00004 0.00055 0.26948 D36 1.27467 -0.00001 -0.00019 -0.00017 -0.00036 1.27431 D37 1.78481 0.00000 -0.00009 0.00015 0.00005 1.78486 D38 0.61719 0.00001 0.00007 0.00030 0.00037 0.61756 D39 1.13371 0.00001 -0.00012 0.00019 0.00007 1.13378 D40 -0.03391 0.00001 0.00004 0.00035 0.00038 -0.03352 D41 -2.02451 0.00000 0.00004 0.00002 0.00006 -2.02445 D42 0.09882 0.00000 0.00025 0.00016 0.00041 0.09922 D43 -1.29937 0.00001 -0.00001 0.00009 0.00008 -1.29929 D44 0.82396 0.00000 0.00019 0.00023 0.00043 0.82438 D45 -0.25675 -0.00001 -0.00009 -0.00005 -0.00014 -0.25689 D46 -1.46139 -0.00001 0.00026 -0.00011 0.00015 -1.46124 D47 0.63454 -0.00001 0.00007 -0.00015 -0.00008 0.63446 D48 -0.57010 -0.00001 0.00041 -0.00021 0.00021 -0.56989 D49 0.55551 0.00001 -0.00136 -0.00028 -0.00165 0.55386 D50 -0.63143 0.00002 -0.00167 -0.00030 -0.00197 -0.63340 D51 -0.26524 0.00000 -0.00042 0.00000 -0.00042 -0.26566 D52 -1.45218 0.00001 -0.00072 -0.00002 -0.00074 -1.45292 D53 -1.16479 0.00000 0.00216 0.00136 0.00352 -1.16127 D54 0.12940 -0.00002 0.00210 0.00062 0.00272 0.13213 D55 -0.44322 0.00001 0.00092 0.00091 0.00184 -0.44138 D56 0.85098 -0.00001 0.00086 0.00018 0.00104 0.85202 D57 1.95807 -0.00002 0.00106 0.00019 0.00125 1.95932 D58 1.25265 -0.00002 0.00134 0.00043 0.00177 1.25443 D59 0.74160 -0.00002 0.00131 0.00017 0.00148 0.74308 D60 0.03619 -0.00002 0.00159 0.00041 0.00200 0.03819 D61 0.26031 0.00001 0.00009 0.00007 0.00016 0.26047 D62 1.30916 0.00001 0.00013 0.00025 0.00037 1.30954 D63 -0.86263 0.00001 -0.00069 -0.00024 -0.00093 -0.86356 D64 0.18622 0.00001 -0.00065 -0.00006 -0.00071 0.18551 D65 -0.99911 -0.00001 0.00158 -0.00015 0.00143 -0.99767 D66 -0.17953 -0.00002 0.00133 -0.00014 0.00119 -0.17834 D67 0.06006 -0.00001 0.00123 -0.00003 0.00120 0.06126 D68 0.87964 -0.00001 0.00098 -0.00002 0.00095 0.88060 D69 2.38937 -0.00001 0.00036 0.00021 0.00058 2.38995 D70 0.60050 -0.00002 0.00019 -0.00026 -0.00007 0.60043 D71 0.59613 0.00001 -0.00006 0.00041 0.00035 0.59648 D72 -1.19274 0.00000 -0.00024 -0.00007 -0.00031 -1.19304 D73 -0.59072 0.00000 -0.00096 -0.00046 -0.00142 -0.59214 D74 0.64666 -0.00001 -0.00073 -0.00064 -0.00137 0.64530 D75 -1.46584 0.00001 -0.00117 -0.00041 -0.00158 -1.46742 D76 -0.22847 0.00000 -0.00094 -0.00059 -0.00153 -0.22999 D77 -0.87274 0.00000 0.00034 0.00037 0.00072 -0.87202 D78 0.16932 0.00000 -0.00007 0.00010 0.00004 0.16936 D79 0.22694 0.00000 0.00088 0.00055 0.00143 0.22837 D80 1.26900 0.00000 0.00047 0.00028 0.00075 1.26975 D81 1.29656 0.00000 -0.00001 0.00013 0.00012 1.29668 D82 0.20561 0.00000 0.00012 0.00021 0.00033 0.20594 D83 0.22813 0.00000 0.00088 0.00057 0.00144 0.22957 D84 -0.86283 0.00000 0.00100 0.00065 0.00165 -0.86118 D85 -0.60892 0.00001 -0.00107 -0.00042 -0.00149 -0.61041 D86 0.60246 0.00001 -0.00151 -0.00062 -0.00213 0.60032 D87 -1.43497 0.00000 -0.00045 -0.00036 -0.00081 -1.43578 D88 -0.22359 0.00000 -0.00090 -0.00056 -0.00146 -0.22505 D89 -2.08639 -0.00002 -0.00012 -0.00031 -0.00042 -2.08681 D90 0.12124 0.00001 -0.00051 0.00017 -0.00035 0.12090 D91 -1.37644 -0.00002 -0.00025 -0.00053 -0.00079 -1.37722 D92 0.83119 0.00001 -0.00065 -0.00006 -0.00071 0.83049 D93 0.44350 0.00000 -0.00038 -0.00081 -0.00119 0.44231 D94 -0.27764 -0.00002 0.00081 -0.00061 0.00021 -0.27743 D95 -0.42467 0.00001 -0.00084 -0.00040 -0.00124 -0.42591 D96 -1.14581 -0.00001 0.00036 -0.00020 0.00016 -1.14565 D97 -3.13510 0.00001 -0.00106 0.00010 -0.00097 -3.13607 D98 0.00527 0.00001 -0.00108 0.00011 -0.00097 0.00430 D99 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00003 D100 3.14044 0.00000 -0.00004 0.00000 -0.00003 3.14040 D101 3.13492 -0.00001 0.00105 -0.00010 0.00095 3.13588 D102 -0.00655 -0.00001 0.00101 -0.00011 0.00090 -0.00565 D103 -0.00021 0.00000 0.00001 0.00001 0.00002 -0.00020 D104 3.14150 0.00000 -0.00003 0.00000 -0.00004 3.14146 D105 0.00010 0.00000 0.00002 0.00001 0.00003 0.00013 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 -3.14021 0.00000 0.00004 -0.00001 0.00003 -3.14018 D108 0.00119 0.00000 0.00001 -0.00001 0.00000 0.00119 D109 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D110 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D111 -3.14153 0.00000 0.00005 0.00001 0.00005 -3.14147 D112 -0.00011 0.00000 0.00004 0.00001 0.00006 -0.00006 D113 -0.00012 0.00000 -0.00001 0.00000 -0.00002 -0.00014 D114 3.14142 0.00000 0.00001 0.00000 0.00001 3.14143 D115 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14150 D116 0.00003 0.00000 0.00004 0.00001 0.00004 0.00007 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14156 0.00000 -0.00002 0.00000 -0.00003 -3.14158 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00021 0.00000 -0.00002 -0.00001 -0.00003 0.00019 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.047191 0.001800 NO RMS Displacement 0.009886 0.001200 NO Predicted change in Energy=-6.181473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 13:14:02 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.639169 -0.188329 -0.065182 2 29 0 -0.851001 -0.009136 6.435206 3 29 0 2.296365 -0.020545 3.992990 4 29 0 -1.937624 -0.091802 4.232983 5 29 0 0.191886 -1.328531 4.277445 6 29 0 1.375775 -1.357389 2.016111 7 29 0 -0.925356 -0.598281 2.032134 8 29 0 -1.309573 1.795792 2.609540 9 29 0 1.012553 1.065653 2.086432 10 29 0 0.204077 1.217994 4.536492 11 7 0 0.308591 -0.111663 -2.084179 12 6 0 1.356261 -0.039242 -2.950803 13 6 0 -0.957513 -0.125390 -2.585540 14 6 0 1.175672 0.021687 -4.341216 15 1 0 2.347565 -0.029735 -2.507929 16 6 0 -1.217839 -0.067227 -3.963578 17 1 0 -1.762450 -0.184028 -1.859526 18 6 0 -0.133676 0.007651 -4.858743 19 1 0 2.040159 0.078613 -4.995102 20 1 0 -2.243162 -0.080730 -4.319453 21 1 0 -0.304570 0.053837 -5.930675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671414 0.000000 3 Cu 4.386709 3.983775 0.000000 4 Cu 5.012325 2.457106 4.241384 0.000000 5 Cu 4.512043 2.735754 2.494108 2.462984 0.000000 6 Cu 2.498214 5.128813 2.557868 4.182684 2.552657 7 Cu 2.648497 4.442934 3.815524 2.474862 2.612072 8 Cu 3.858558 4.254853 4.267998 2.567689 3.846776 9 Cu 2.518200 4.851788 2.542236 3.827653 3.347560 10 Cu 4.831403 2.494825 2.491394 2.528747 2.559696 11 N 2.047317 8.598551 6.394648 6.704655 6.478012 12 C 2.977121 9.642099 7.007168 7.903114 7.434084 13 C 2.984218 9.022124 7.340012 6.888687 7.061815 14 C 4.314673 10.965382 8.409323 9.122629 8.779079 15 H 2.985093 9.497943 6.501128 7.987903 7.237066 16 C 4.319795 10.405414 8.698206 8.228140 8.455334 17 H 2.997909 8.346490 7.124089 6.095724 6.541538 18 C 4.859415 11.316718 9.179274 9.269498 9.239118 19 H 5.132069 11.790608 8.992289 10.050340 9.559094 20 H 5.139867 10.844627 9.471412 8.557899 9.021814 21 H 5.945864 12.378108 10.259119 10.295048 10.313250 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423161 0.000000 8 Cu 4.183994 2.492510 0.000000 9 Cu 2.451124 2.554823 2.489783 0.000000 10 Cu 3.789168 3.293369 2.517564 2.584499 0.000000 11 N 4.416230 4.324748 5.318631 4.390402 6.753679 12 C 5.138883 5.508898 6.433617 5.168429 7.679046 13 C 5.304456 4.641937 5.550112 5.208365 7.340117 14 C 6.508263 6.739307 7.591897 6.513918 9.010485 15 H 4.813936 5.625605 6.549481 4.908185 7.468282 16 C 6.644398 6.026286 6.832651 6.546807 8.713485 17 H 5.123065 4.002167 4.908903 4.983264 6.836807 18 C 7.169755 6.962621 7.768875 7.118192 9.478894 19 H 7.187532 7.657317 8.485280 7.223457 9.773467 20 H 7.407155 6.507467 7.239051 7.276623 9.279193 21 H 8.244182 8.013549 8.773808 8.187343 10.543982 11 12 13 14 15 11 N 0.000000 12 C 1.361578 0.000000 13 C 1.361826 2.344011 0.000000 14 C 2.421534 1.403415 2.766677 0.000000 15 H 2.084153 1.085776 3.307372 2.176445 0.000000 16 C 2.421591 2.766314 1.403616 2.424750 3.851289 17 H 2.084446 3.307296 1.085569 3.851450 4.163707 18 C 2.812124 2.421228 2.421540 1.407986 3.418227 19 H 3.392345 2.158880 3.851446 1.085424 2.508438 20 H 3.392470 3.851075 2.159014 3.420437 4.935483 21 H 3.898576 3.412721 3.412973 2.172219 4.330819 16 17 18 19 20 16 C 0.000000 17 H 2.176529 0.000000 18 C 1.407955 3.418325 0.000000 19 H 3.420506 4.935651 2.179263 0.000000 20 H 1.085411 2.508585 2.179123 4.339208 0.000000 21 H 2.172140 4.330849 1.086452 2.524612 2.524338 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3044539 0.0884906 0.0810470 Leave Link 202 at Wed Jul 30 13:14:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.4667646582 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 13:14:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26033. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 13:14:41 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 13:14:52 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.57106348471 Leave Link 401 at Wed Jul 30 13:15:15 2008, MaxMem= 1009254400 cpu: 50.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08189509127 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08189509127 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.96D-04 MaxDP=4.52D-03 OVMax= 5.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.82D-05 CP: 1.00D+00 E= -2210.08206200945 Delta-E= -0.000166918185 Rises=F Damp=T DIIS: error= 6.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08206200945 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 6.89D-04 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.49D-03 DE=-1.67D-04 OVMax= 9.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 2.17D+00 E= -2210.08224394297 Delta-E= -0.000181933517 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08224394297 IErMin= 3 ErrMin= 8.79D-05 ErrMax= 8.79D-05 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D+00 0.149D+01 0.301D+00 Coeff: -0.794D+00 0.149D+01 0.301D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=5.17D-04 DE=-1.82D-04 OVMax= 3.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 2.19D+00 5.10D-01 E= -2210.08225006482 Delta-E= -0.000006121848 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08225006482 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D+00 0.264D+00 0.159D+00 0.721D+00 Coeff: -0.143D+00 0.264D+00 0.159D+00 0.721D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=1.44D-04 DE=-6.12D-06 OVMax= 2.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 2.20D+00 4.88D-01 7.14D-01 E= -2210.08225023889 Delta-E= -0.000000174078 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08225023889 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.346D-01 0.724D-01 0.429D+00 0.485D+00 Coeff: -0.203D-01 0.346D-01 0.724D-01 0.429D+00 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=7.72D-05 DE=-1.74D-07 OVMax= 2.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 2.20D+00 5.04D-01 7.90D-01 6.38D-01 E= -2210.08225031424 Delta-E= -0.000000075343 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08225031424 IErMin= 6 ErrMin= 9.33D-06 ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.214D-01 0.350D-01 0.233D+00 0.380D+00 0.363D+00 Coeff: 0.103D-01-0.214D-01 0.350D-01 0.233D+00 0.380D+00 0.363D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.07D-05 DE=-7.53D-08 OVMax= 6.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 2.20D+00 5.14D-01 7.87D-01 7.17D-01 CP: 4.94D-01 E= -2210.08225034603 Delta-E= -0.000000031790 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08225034603 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.239D-01 0.105D-01 0.776D-01 0.198D+00 0.268D+00 Coeff-Com: 0.457D+00 Coeff: 0.123D-01-0.239D-01 0.105D-01 0.776D-01 0.198D+00 0.268D+00 Coeff: 0.457D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=9.43D-06 DE=-3.18D-08 OVMax= 2.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 2.20D+00 5.20D-01 7.95D-01 7.01D-01 CP: 5.31D-01 6.02D-01 E= -2210.08225034911 Delta-E= -0.000000003082 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08225034911 IErMin= 8 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-02-0.115D-01 0.154D-02 0.179D-01 0.713D-01 0.115D+00 Coeff-Com: 0.271D+00 0.528D+00 Coeff: 0.596D-02-0.115D-01 0.154D-02 0.179D-01 0.713D-01 0.115D+00 Coeff: 0.271D+00 0.528D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=3.05D-06 DE=-3.08D-09 OVMax= 8.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 2.20D+00 5.20D-01 7.96D-01 7.08D-01 CP: 5.33D-01 6.43D-01 7.78D-01 E= -2210.08225034921 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08225034921 IErMin= 9 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.404D-02-0.106D-02-0.122D-02 0.142D-01 0.327D-01 Coeff-Com: 0.113D+00 0.432D+00 0.412D+00 Coeff: 0.213D-02-0.404D-02-0.106D-02-0.122D-02 0.142D-01 0.327D-01 Coeff: 0.113D+00 0.432D+00 0.412D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.12D-06 DE=-1.01D-10 OVMax= 4.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 2.20D+00 5.19D-01 7.96D-01 7.13D-01 CP: 5.47D-01 6.47D-01 8.34D-01 5.90D-01 E= -2210.08225034933 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08225034933 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.701D-03-0.832D-03-0.353D-02-0.124D-02 0.344D-02 Coeff-Com: 0.298D-01 0.173D+00 0.229D+00 0.571D+00 Coeff: 0.384D-03-0.701D-03-0.832D-03-0.353D-02-0.124D-02 0.344D-02 Coeff: 0.298D-01 0.173D+00 0.229D+00 0.571D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=5.34D-07 DE=-1.21D-10 OVMax= 2.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 2.20D+00 5.19D-01 7.96D-01 7.14D-01 CP: 5.48D-01 6.60D-01 8.60D-01 6.17D-01 8.53D-01 E= -2210.08225034932 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08225034933 IErMin=11 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 5.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.330D-03-0.380D-03-0.243D-02-0.393D-02-0.393D-02 Coeff-Com: -0.838D-03 0.362D-01 0.827D-01 0.423D+00 0.470D+00 Coeff: -0.163D-03 0.330D-03-0.380D-03-0.243D-02-0.393D-02-0.393D-02 Coeff: -0.838D-03 0.362D-01 0.827D-01 0.423D+00 0.470D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=3.32D-07 DE= 1.73D-11 OVMax= 1.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 2.20D+00 5.19D-01 7.96D-01 7.14D-01 CP: 5.48D-01 6.64D-01 8.80D-01 6.39D-01 9.26D-01 CP: 6.51D-01 E= -2210.08225034946 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08225034946 IErMin=12 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 9.25D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03 0.493D-03-0.948D-04-0.108D-02-0.302D-02-0.428D-02 Coeff-Com: -0.965D-02-0.175D-01 0.916D-02 0.206D+00 0.385D+00 0.436D+00 Coeff: -0.255D-03 0.493D-03-0.948D-04-0.108D-02-0.302D-02-0.428D-02 Coeff: -0.965D-02-0.175D-01 0.916D-02 0.206D+00 0.385D+00 0.436D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.70D-07 DE=-1.41D-10 OVMax= 8.43D-07 SCF Done: E(RB+HF-LYP) = -2210.08225035 A.U. after 12 cycles Convg = 0.8118D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052208641D+03 PE=-1.266867003173D+04 EE= 5.295068808082D+03 Leave Link 502 at Wed Jul 30 13:23:01 2008, MaxMem= 1009254400 cpu: 1787.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26033. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 13:23:22 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 13:23:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 13:26:06 2008, MaxMem= 1009254400 cpu: 568.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.68203699D-02 1.01899998D-02-3.94988686D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000020312 -0.000144570 0.000066119 2 29 0.000034631 -0.000010969 0.000066256 3 29 0.000144758 0.000119890 0.000000363 4 29 0.000019085 0.000188125 0.000053261 5 29 -0.000121324 -0.000135240 0.000049014 6 29 0.000048580 -0.000067045 -0.000107198 7 29 -0.000019674 0.000014349 -0.000061867 8 29 -0.000044923 -0.000029809 -0.000006259 9 29 -0.000000798 0.000098994 -0.000019970 10 29 -0.000100142 -0.000085401 -0.000015609 11 7 0.000076661 0.000040727 -0.000083599 12 6 -0.000092965 0.000041944 0.000028220 13 6 0.000061053 -0.000018117 0.000070577 14 6 -0.000004208 0.000003342 -0.000024160 15 1 0.000015204 -0.000003417 -0.000006261 16 6 -0.000007158 0.000001148 -0.000029479 17 1 -0.000016734 -0.000006417 0.000001536 18 6 0.000000548 -0.000002921 0.000038548 19 1 -0.000000303 0.000000641 -0.000005531 20 1 -0.000007165 -0.000003036 -0.000000970 21 1 -0.000005437 -0.000002218 -0.000012992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188125 RMS 0.000060801 Leave Link 716 at Wed Jul 30 13:26:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106203 RMS 0.000020035 Search for a local minimum. Step number 94 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 Trust test= 1.53D+00 RLast= 6.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00097 0.00152 0.00172 0.00459 Eigenvalues --- 0.00679 0.00817 0.00874 0.00972 0.01259 Eigenvalues --- 0.01720 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02363 0.02444 Eigenvalues --- 0.02989 0.03145 0.03371 0.04331 0.05467 Eigenvalues --- 0.06566 0.07182 0.07695 0.08217 0.08795 Eigenvalues --- 0.09046 0.09526 0.09844 0.10908 0.10957 Eigenvalues --- 0.11459 0.12247 0.15854 0.16001 0.16003 Eigenvalues --- 0.16095 0.16193 0.19291 0.22032 0.22647 Eigenvalues --- 0.24518 0.33178 0.33627 0.33968 0.33970 Eigenvalues --- 0.36406 0.41030 0.43968 0.45445 0.45926 Eigenvalues --- 0.54591 0.632221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.65721010D-07. Quartic linear search produced a step of 1.14069. Iteration 1 RMS(Cart)= 0.01480843 RMS(Int)= 0.00015153 Iteration 2 RMS(Cart)= 0.00012612 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72094 -0.00004 0.00210 0.00015 0.00226 4.72320 R2 5.00493 0.00000 -0.00064 -0.00015 -0.00079 5.00414 R3 7.29162 0.00001 0.00300 0.00156 0.00455 7.29617 R4 4.75871 -0.00001 -0.00055 -0.00036 -0.00090 4.75780 R5 3.86887 0.00002 -0.00004 0.00000 -0.00004 3.86883 R6 7.52824 0.00003 -0.00095 -0.00021 -0.00116 7.52708 R7 4.64326 0.00001 0.00107 0.00021 0.00128 4.64454 R8 5.16983 0.00002 -0.00048 -0.00064 -0.00112 5.16870 R9 4.71454 0.00000 -0.00049 0.00039 -0.00010 4.71444 R10 4.71318 0.00009 -0.00214 0.00010 -0.00204 4.71114 R11 4.83367 0.00006 -0.00102 -0.00009 -0.00111 4.83256 R12 4.80413 0.00001 0.00159 0.00068 0.00227 4.80640 R13 4.70805 0.00001 -0.00106 -0.00018 -0.00124 4.70681 R14 4.65436 0.00003 -0.00016 -0.00015 -0.00030 4.65406 R15 4.67681 0.00005 -0.00188 0.00019 -0.00169 4.67512 R16 4.85223 -0.00003 0.00028 0.00009 0.00037 4.85260 R17 4.77864 -0.00006 0.00369 0.00037 0.00405 4.78269 R18 4.82382 0.00006 -0.00218 -0.00041 -0.00258 4.82124 R19 4.93610 0.00003 0.00309 0.00095 0.00404 4.94014 R20 4.57911 0.00003 0.00070 0.00032 0.00103 4.58014 R21 4.63195 0.00005 -0.00069 0.00031 -0.00038 4.63157 R22 4.71016 0.00000 0.00006 0.00016 0.00022 4.71038 R23 4.70501 0.00001 0.00181 0.00057 0.00237 4.70738 R24 4.75751 0.00000 -0.00073 -0.00081 -0.00154 4.75597 R25 4.88400 0.00001 0.00045 0.00021 0.00066 4.88465 R26 2.57301 -0.00005 0.00001 0.00001 0.00002 2.57303 R27 2.57348 -0.00004 -0.00002 0.00002 0.00000 2.57348 R28 2.65207 0.00002 -0.00001 -0.00001 -0.00002 2.65205 R29 2.05182 0.00001 0.00001 0.00000 0.00001 2.05183 R30 2.65245 0.00002 0.00001 0.00000 0.00001 2.65246 R31 2.05143 0.00001 0.00001 0.00000 0.00001 2.05144 R32 2.66071 -0.00001 0.00000 0.00000 0.00000 2.66070 R33 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R34 2.66065 -0.00002 0.00000 0.00000 0.00000 2.66065 R35 2.05113 0.00001 0.00000 0.00000 0.00000 2.05113 R36 2.05310 0.00001 0.00001 0.00000 0.00000 2.05310 A1 1.38171 0.00001 -0.00057 -0.00018 -0.00074 1.38097 A2 2.66100 0.00002 -0.00280 -0.00081 -0.00359 2.65741 A3 1.03335 0.00001 -0.00011 0.00001 -0.00010 1.03325 A4 2.33415 -0.00001 0.00181 -0.00010 0.00170 2.33585 A5 2.19296 -0.00003 0.00366 0.00078 0.00442 2.19739 A6 2.58281 -0.00004 0.00246 0.00073 0.00317 2.58598 A7 1.36928 0.00000 0.00018 0.00009 0.00027 1.36955 A8 1.01894 0.00000 -0.00006 -0.00003 -0.00009 1.01885 A9 1.76293 0.00000 -0.00028 -0.00016 -0.00044 1.76249 A10 1.63039 0.00000 -0.00009 0.00010 0.00001 1.63040 A11 1.45403 0.00000 0.00007 0.00002 0.00009 1.45412 A12 1.07835 -0.00001 0.00023 -0.00007 0.00016 1.07851 A13 1.69730 -0.00001 -0.00016 -0.00015 -0.00031 1.69699 A14 2.24341 0.00000 0.00040 0.00000 0.00039 2.24381 A15 2.01947 0.00002 -0.00181 -0.00028 -0.00209 2.01738 A16 1.74068 0.00001 0.00008 0.00002 0.00010 1.74077 A17 1.07657 0.00001 -0.00065 -0.00011 -0.00075 1.07581 A18 1.43671 0.00000 -0.00019 -0.00017 -0.00037 1.43635 A19 2.64869 -0.00001 0.00005 0.00015 0.00020 2.64889 A20 1.96070 0.00000 -0.00074 0.00004 -0.00070 1.96001 A21 2.05347 -0.00003 0.00098 0.00014 0.00112 2.05459 A22 1.68731 -0.00001 0.00018 -0.00008 0.00010 1.68741 A23 1.97216 0.00000 -0.00050 0.00001 -0.00049 1.97167 A24 2.10067 -0.00002 0.00026 -0.00005 0.00022 2.10089 A25 2.20930 0.00000 0.00046 0.00017 0.00062 2.20992 A26 1.74461 -0.00001 0.00053 0.00013 0.00066 1.74527 A27 1.46528 0.00000 0.00053 0.00019 0.00072 1.46601 A28 1.10336 0.00000 -0.00026 -0.00014 -0.00040 1.10296 A29 2.72421 -0.00002 0.00122 0.00031 0.00153 2.72574 A30 2.06157 0.00000 -0.00047 -0.00022 -0.00068 2.06089 A31 2.04700 0.00000 -0.00094 -0.00036 -0.00130 2.04571 A32 1.70654 0.00000 -0.00066 -0.00026 -0.00092 1.70563 A33 2.03624 0.00001 0.00010 0.00007 0.00017 2.03641 A34 1.75564 0.00001 -0.00109 -0.00029 -0.00138 1.75426 A35 1.67992 -0.00001 -0.00048 -0.00029 -0.00077 1.67915 A36 1.71670 0.00001 -0.00027 0.00006 -0.00021 1.71648 A37 1.07684 0.00001 -0.00050 -0.00014 -0.00064 1.07620 A38 1.43456 0.00000 0.00028 0.00005 0.00033 1.43489 A39 2.09774 -0.00001 0.00027 -0.00014 0.00013 2.09787 A40 2.48643 -0.00001 0.00026 -0.00007 0.00019 2.48662 A41 2.02497 0.00000 -0.00087 -0.00038 -0.00125 2.02372 A42 2.01987 -0.00001 -0.00002 -0.00007 -0.00009 2.01978 A43 1.70300 0.00000 -0.00061 -0.00034 -0.00095 1.70206 A44 2.02766 0.00001 -0.00095 -0.00004 -0.00099 2.02667 A45 2.54060 0.00002 -0.00015 0.00002 -0.00013 2.54046 A46 2.01262 0.00003 -0.00072 0.00006 -0.00066 2.01196 A47 2.03985 0.00000 0.00090 0.00038 0.00128 2.04113 A48 1.69172 0.00002 -0.00073 0.00008 -0.00066 1.69106 A49 2.10068 0.00010 -0.00052 0.00022 -0.00030 2.10038 A50 2.10924 -0.00011 0.00054 -0.00022 0.00032 2.10957 A51 2.07325 0.00000 -0.00002 0.00000 -0.00002 2.07323 A52 2.13399 0.00001 0.00001 -0.00001 0.00000 2.13399 A53 2.03014 0.00001 0.00001 -0.00001 0.00000 2.03013 A54 2.11906 -0.00001 -0.00002 0.00002 0.00000 2.11906 A55 2.13348 0.00001 0.00002 0.00000 0.00002 2.13350 A56 2.03052 0.00001 0.00002 -0.00001 0.00001 2.03053 A57 2.11919 -0.00002 -0.00003 0.00000 -0.00003 2.11916 A58 2.07532 -0.00001 0.00000 0.00001 0.00001 2.07533 A59 2.09051 0.00001 -0.00001 0.00000 -0.00001 2.09050 A60 2.11735 0.00000 0.00001 -0.00001 0.00000 2.11735 A61 2.07555 -0.00001 -0.00001 0.00000 -0.00001 2.07554 A62 2.09045 0.00001 0.00000 0.00000 0.00000 2.09045 A63 2.11718 0.00001 0.00001 0.00000 0.00001 2.11720 A64 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A65 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A66 2.10416 0.00000 0.00000 0.00000 0.00000 2.10416 D1 -0.89862 0.00000 -0.00028 -0.00019 -0.00047 -0.89909 D2 0.34538 -0.00001 -0.00014 -0.00005 -0.00018 0.34520 D3 2.65464 -0.00001 -0.00324 0.00025 -0.00296 2.65168 D4 -2.38454 -0.00001 -0.00309 0.00039 -0.00268 -2.38721 D5 0.29585 -0.00002 -0.00168 -0.00118 -0.00287 0.29298 D6 -0.98735 -0.00001 0.00004 -0.00024 -0.00020 -0.98756 D7 -2.19540 0.00003 -0.00556 -0.00218 -0.00774 -2.20314 D8 2.80458 0.00003 -0.00384 -0.00125 -0.00508 2.79950 D9 -0.65764 0.00001 -0.00068 -0.00007 -0.00075 -0.65839 D10 0.39308 0.00000 0.00017 0.00006 0.00023 0.39331 D11 2.25429 0.00003 -0.00097 -0.00079 -0.00176 2.25253 D12 -2.97817 0.00002 -0.00012 -0.00067 -0.00078 -2.97895 D13 1.42992 0.00001 0.00025 0.00019 0.00044 1.43037 D14 0.10663 0.00002 0.00067 0.00061 0.00127 0.10790 D15 -2.68213 -0.00001 0.00447 0.00028 0.00478 -2.67735 D16 2.27776 0.00000 0.00488 0.00071 0.00561 2.28337 D17 -1.26551 -0.00001 -0.02163 -0.00844 -0.03008 -1.29560 D18 1.88169 0.00000 -0.02272 -0.00854 -0.03127 1.85042 D19 -3.00185 -0.00005 -0.02193 -0.00739 -0.02931 -3.03116 D20 0.14535 -0.00004 -0.02302 -0.00748 -0.03049 0.11485 D21 2.38089 -0.00002 -0.02398 -0.00760 -0.03157 2.34932 D22 -0.75510 -0.00002 -0.02507 -0.00770 -0.03275 -0.78785 D23 1.51546 0.00000 -0.02813 -0.00817 -0.03632 1.47914 D24 -1.62053 0.00001 -0.02922 -0.00827 -0.03750 -1.65803 D25 -0.52706 -0.00002 0.00108 -0.00008 0.00100 -0.52606 D26 0.47625 -0.00001 0.00085 -0.00005 0.00080 0.47705 D27 0.24114 0.00002 -0.00219 -0.00026 -0.00246 0.23868 D28 -0.97975 0.00002 -0.00131 -0.00008 -0.00139 -0.98115 D29 0.00958 0.00003 -0.00174 0.00013 -0.00162 0.00796 D30 -1.02100 0.00002 -0.00038 0.00013 -0.00026 -1.02126 D31 1.52821 0.00000 0.00103 0.00028 0.00131 1.52952 D32 0.27847 -0.00002 0.00154 -0.00002 0.00152 0.27999 D33 -0.80362 0.00000 0.00060 0.00002 0.00061 -0.80301 D34 0.20121 0.00000 -0.00044 -0.00012 -0.00057 0.20065 D35 0.26948 -0.00001 0.00063 -0.00002 0.00061 0.27009 D36 1.27431 -0.00001 -0.00041 -0.00016 -0.00057 1.27374 D37 1.78486 0.00001 0.00006 0.00037 0.00043 1.78530 D38 0.61756 0.00001 0.00042 0.00042 0.00084 0.61840 D39 1.13378 0.00001 0.00008 0.00028 0.00035 1.13413 D40 -0.03352 0.00001 0.00044 0.00032 0.00076 -0.03276 D41 -2.02445 0.00000 0.00007 0.00009 0.00016 -2.02429 D42 0.09922 0.00000 0.00046 0.00028 0.00075 0.09997 D43 -1.29929 0.00000 0.00009 -0.00003 0.00006 -1.29923 D44 0.82438 0.00000 0.00048 0.00016 0.00065 0.82503 D45 -0.25689 -0.00001 -0.00016 0.00006 -0.00010 -0.25700 D46 -1.46124 -0.00002 0.00017 -0.00016 0.00000 -1.46124 D47 0.63446 -0.00001 -0.00009 0.00002 -0.00008 0.63438 D48 -0.56989 -0.00002 0.00024 -0.00021 0.00003 -0.56987 D49 0.55386 0.00002 -0.00188 -0.00039 -0.00227 0.55159 D50 -0.63340 0.00003 -0.00225 -0.00045 -0.00270 -0.63610 D51 -0.26566 0.00001 -0.00048 0.00005 -0.00043 -0.26609 D52 -1.45292 0.00002 -0.00085 -0.00001 -0.00086 -1.45378 D53 -1.16127 0.00000 0.00402 0.00136 0.00538 -1.15589 D54 0.13213 -0.00002 0.00311 0.00059 0.00370 0.13583 D55 -0.44138 0.00001 0.00210 0.00116 0.00327 -0.43812 D56 0.85202 -0.00001 0.00119 0.00040 0.00158 0.85360 D57 1.95932 -0.00002 0.00143 0.00004 0.00146 1.96078 D58 1.25443 -0.00002 0.00202 0.00035 0.00238 1.25680 D59 0.74308 -0.00003 0.00168 0.00022 0.00191 0.74499 D60 0.03819 -0.00002 0.00228 0.00054 0.00282 0.04101 D61 0.26047 0.00001 0.00018 -0.00004 0.00014 0.26061 D62 1.30954 0.00001 0.00043 0.00016 0.00059 1.31012 D63 -0.86356 0.00001 -0.00106 -0.00039 -0.00145 -0.86501 D64 0.18551 0.00001 -0.00081 -0.00019 -0.00100 0.18451 D65 -0.99767 -0.00001 0.00163 0.00000 0.00163 -0.99604 D66 -0.17834 -0.00002 0.00136 -0.00015 0.00121 -0.17713 D67 0.06126 -0.00002 0.00137 0.00025 0.00161 0.06287 D68 0.88060 -0.00002 0.00109 0.00010 0.00119 0.88179 D69 2.38995 -0.00001 0.00066 0.00026 0.00093 2.39088 D70 0.60043 -0.00002 -0.00008 -0.00010 -0.00018 0.60025 D71 0.59648 0.00001 0.00040 0.00021 0.00061 0.59709 D72 -1.19304 0.00000 -0.00035 -0.00014 -0.00049 -1.19354 D73 -0.59214 0.00000 -0.00162 -0.00057 -0.00219 -0.59433 D74 0.64530 -0.00001 -0.00156 -0.00070 -0.00226 0.64304 D75 -1.46742 0.00001 -0.00180 -0.00057 -0.00237 -1.46979 D76 -0.22999 0.00000 -0.00174 -0.00070 -0.00244 -0.23243 D77 -0.87202 0.00000 0.00082 0.00048 0.00130 -0.87072 D78 0.16936 0.00000 0.00004 0.00001 0.00005 0.16941 D79 0.22837 0.00000 0.00163 0.00065 0.00228 0.23065 D80 1.26975 -0.00001 0.00085 0.00018 0.00104 1.27079 D81 1.29668 0.00001 0.00014 0.00025 0.00039 1.29707 D82 0.20594 0.00001 0.00038 0.00020 0.00058 0.20651 D83 0.22957 0.00000 0.00164 0.00068 0.00233 0.23189 D84 -0.86118 0.00000 0.00188 0.00063 0.00251 -0.85867 D85 -0.61041 0.00001 -0.00170 -0.00046 -0.00216 -0.61257 D86 0.60032 0.00002 -0.00244 -0.00078 -0.00322 0.59710 D87 -1.43578 0.00000 -0.00093 -0.00033 -0.00126 -1.43705 D88 -0.22505 0.00000 -0.00167 -0.00065 -0.00232 -0.22737 D89 -2.08681 -0.00001 -0.00048 -0.00004 -0.00052 -2.08734 D90 0.12090 0.00002 -0.00039 0.00010 -0.00030 0.12060 D91 -1.37722 -0.00001 -0.00090 -0.00023 -0.00112 -1.37835 D92 0.83049 0.00002 -0.00081 -0.00009 -0.00090 0.82959 D93 0.44231 0.00000 -0.00136 -0.00035 -0.00171 0.44060 D94 -0.27743 -0.00003 0.00024 -0.00038 -0.00014 -0.27757 D95 -0.42591 0.00002 -0.00141 0.00004 -0.00138 -0.42729 D96 -1.14565 -0.00001 0.00018 0.00001 0.00019 -1.14547 D97 -3.13607 0.00001 -0.00110 -0.00011 -0.00122 -3.13728 D98 0.00430 0.00001 -0.00110 -0.00009 -0.00120 0.00311 D99 0.00003 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 D100 3.14040 0.00000 -0.00004 0.00000 -0.00004 3.14037 D101 3.13588 -0.00001 0.00109 0.00011 0.00119 3.13707 D102 -0.00565 -0.00001 0.00103 0.00006 0.00109 -0.00456 D103 -0.00020 0.00000 0.00002 0.00001 0.00003 -0.00017 D104 3.14146 0.00000 -0.00004 -0.00003 -0.00007 3.14139 D105 0.00013 0.00000 0.00004 0.00002 0.00006 0.00019 D106 3.14150 0.00000 0.00000 0.00001 0.00001 3.14152 D107 -3.14018 0.00000 0.00004 0.00000 0.00004 -3.14014 D108 0.00119 0.00000 0.00000 -0.00001 -0.00001 0.00119 D109 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D111 -3.14147 0.00000 0.00006 0.00004 0.00010 -3.14137 D112 -0.00006 0.00000 0.00006 0.00004 0.00011 0.00005 D113 -0.00014 0.00000 -0.00002 -0.00001 -0.00003 -0.00017 D114 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D115 -3.14150 0.00000 0.00002 0.00000 0.00001 -3.14149 D116 0.00007 0.00000 0.00005 0.00001 0.00005 0.00012 D117 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D118 -3.14158 0.00000 -0.00003 -0.00001 -0.00004 3.14156 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00019 0.00000 -0.00003 -0.00001 -0.00004 0.00014 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.071128 0.001800 NO RMS Displacement 0.014831 0.001200 NO Predicted change in Energy=-7.653340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 13:26:29 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.631582 -0.190966 -0.065340 2 29 0 -0.847230 0.000926 6.437046 3 29 0 2.296486 -0.056929 3.991793 4 29 0 -1.938252 -0.062852 4.235613 5 29 0 0.172605 -1.330959 4.276693 6 29 0 1.351647 -1.375166 2.014617 7 29 0 -0.937129 -0.577973 2.032681 8 29 0 -1.282259 1.820308 2.617768 9 29 0 1.027598 1.053149 2.087396 10 29 0 0.225656 1.214107 4.539418 11 7 0 0.304786 -0.112400 -2.084856 12 6 0 1.353550 -0.020025 -2.948273 13 6 0 -0.959470 -0.146060 -2.589923 14 6 0 1.175910 0.041552 -4.339028 15 1 0 2.343296 0.004990 -2.502518 16 6 0 -1.216830 -0.088589 -3.968551 17 1 0 -1.765385 -0.220261 -1.866410 18 6 0 -0.131534 0.006902 -4.860378 19 1 0 2.041177 0.114767 -4.990254 20 1 0 -2.240768 -0.118370 -4.327410 21 1 0 -0.300127 0.053047 -5.932679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671187 0.000000 3 Cu 4.387504 3.983160 0.000000 4 Cu 5.011852 2.457784 4.241756 0.000000 5 Cu 4.512593 2.735161 2.493029 2.462823 0.000000 6 Cu 2.499408 5.127043 2.557282 4.180721 2.551291 7 Cu 2.648078 4.443157 3.816526 2.473966 2.614209 8 Cu 3.860968 4.252798 4.268416 2.567887 3.846966 9 Cu 2.517721 4.851970 2.543438 3.828389 3.347836 10 Cu 4.831438 2.494772 2.490735 2.530893 2.559140 11 N 2.047294 8.600163 6.394967 6.706862 6.478554 12 C 2.976872 9.639922 7.003928 7.902279 7.437293 13 C 2.984457 9.028863 7.343580 6.895859 7.059461 14 C 4.314484 10.964421 8.406424 9.123233 8.781860 15 H 2.984661 9.491854 6.494775 7.983650 7.242539 16 C 4.319974 10.412545 8.701234 8.235863 8.453288 17 H 2.998361 8.356993 7.130499 6.106501 6.536603 18 C 4.859413 11.320073 9.179340 9.273950 9.239505 19 H 5.131784 11.787241 8.987314 10.049081 9.563368 20 H 5.140128 10.854939 9.476264 8.568545 9.018056 21 H 5.945863 12.381928 10.259124 10.300051 10.313594 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423703 0.000000 8 Cu 4.184770 2.492628 0.000000 9 Cu 2.450921 2.554155 2.491037 0.000000 10 Cu 3.787718 3.293531 2.516749 2.584846 0.000000 11 N 4.415447 4.325877 5.326231 4.391884 6.756247 12 C 5.144578 5.510755 6.427685 5.159061 7.672076 13 C 5.296579 4.642791 5.575916 5.221480 7.354051 14 C 6.512049 6.741470 7.589702 6.507246 9.005813 15 H 4.826252 5.627527 6.531260 4.888457 7.452196 16 C 6.637067 6.027646 6.857680 6.558622 8.727160 17 H 5.109997 4.002109 4.950272 5.005489 6.859759 18 C 7.167670 6.964576 7.780442 7.121080 9.483728 19 H 7.194690 7.659753 8.475618 7.211174 9.763161 20 H 7.396370 6.508568 7.274112 7.294135 9.299429 21 H 8.241824 8.015667 8.786236 8.190522 10.549375 11 12 13 14 15 11 N 0.000000 12 C 1.361591 0.000000 13 C 1.361825 2.344005 0.000000 14 C 2.421539 1.403405 2.766662 0.000000 15 H 2.084166 1.085781 3.307374 2.176441 0.000000 16 C 2.421609 2.766319 1.403622 2.424746 3.851299 17 H 2.084457 3.307307 1.085576 3.851442 4.163728 18 C 2.812140 2.421228 2.421537 1.407984 3.418229 19 H 3.392344 2.158862 3.851429 1.085423 2.508417 20 H 3.392482 3.851080 2.159017 3.420439 4.935493 21 H 3.898594 3.412721 3.412975 2.172220 4.330819 16 17 18 19 20 16 C 0.000000 17 H 2.176522 0.000000 18 C 1.407956 3.418320 0.000000 19 H 3.420503 4.935642 2.179261 0.000000 20 H 1.085411 2.508563 2.179132 4.339214 0.000000 21 H 2.172142 4.330845 1.086454 2.524615 2.524354 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3045353 0.0884150 0.0810437 Leave Link 202 at Wed Jul 30 13:26:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3642.1968314375 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 13:26:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26028. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 13:27:08 2008, MaxMem= 1009254400 cpu: 23.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 13:27:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.48705843345 Leave Link 401 at Wed Jul 30 13:27:43 2008, MaxMem= 1009254400 cpu: 50.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08144857329 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08144857329 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.96D-04 MaxDP=6.81D-03 OVMax= 8.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -2210.08182578443 Delta-E= -0.000377211136 Rises=F Damp=T DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08182578443 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=3.76D-03 DE=-3.77D-04 OVMax= 1.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.06D-05 CP: 1.00D+00 2.18D+00 E= -2210.08223679676 Delta-E= -0.000411012333 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08223679676 IErMin= 3 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.797D+00 0.150D+01 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.796D+00 0.150D+01 0.301D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=7.86D-04 DE=-4.11D-04 OVMax= 5.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 2.19D+00 5.05D-01 E= -2210.08225092085 Delta-E= -0.000014124083 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08225092085 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D+00 0.255D+00 0.158D+00 0.726D+00 Coeff: -0.139D+00 0.255D+00 0.158D+00 0.726D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=2.22D-04 DE=-1.41D-05 OVMax= 4.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.45D-06 CP: 1.00D+00 2.20D+00 4.85D-01 7.13D-01 E= -2210.08225130815 Delta-E= -0.000000387299 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08225130815 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.395D-01 0.748D-01 0.440D+00 0.468D+00 Coeff: -0.229D-01 0.395D-01 0.748D-01 0.440D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.17D-04 DE=-3.87D-07 OVMax= 3.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 2.20D+00 4.99D-01 7.92D-01 6.23D-01 E= -2210.08225148343 Delta-E= -0.000000175281 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08225148343 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.218D-01 0.352D-01 0.234D+00 0.378D+00 0.364D+00 Coeff: 0.105D-01-0.218D-01 0.352D-01 0.234D+00 0.378D+00 0.364D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=4.55D-05 DE=-1.75D-07 OVMax= 1.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 2.20D+00 5.10D-01 7.89D-01 7.00D-01 CP: 5.02D-01 E= -2210.08225155995 Delta-E= -0.000000076518 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08225155995 IErMin= 7 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.239D-01 0.107D-01 0.782D-01 0.198D+00 0.258D+00 Coeff-Com: 0.467D+00 Coeff: 0.123D-01-0.239D-01 0.107D-01 0.782D-01 0.198D+00 0.258D+00 Coeff: 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.83D-07 MaxDP=1.44D-05 DE=-7.65D-08 OVMax= 3.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 2.20D+00 5.16D-01 7.96D-01 6.88D-01 CP: 5.28D-01 6.23D-01 E= -2210.08225156650 Delta-E= -0.000000006556 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08225156650 IErMin= 8 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 7.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-02-0.114D-01 0.158D-02 0.180D-01 0.716D-01 0.109D+00 Coeff-Com: 0.278D+00 0.527D+00 Coeff: 0.594D-02-0.114D-01 0.158D-02 0.180D-01 0.716D-01 0.109D+00 Coeff: 0.278D+00 0.527D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=4.60D-06 DE=-6.56D-09 OVMax= 1.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 2.20D+00 5.16D-01 7.97D-01 6.95D-01 CP: 5.29D-01 6.59D-01 7.56D-01 E= -2210.08225156680 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08225156680 IErMin= 9 ErrMin= 5.42D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 6.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.410D-02-0.105D-02-0.106D-02 0.151D-01 0.314D-01 Coeff-Com: 0.117D+00 0.430D+00 0.410D+00 Coeff: 0.216D-02-0.410D-02-0.105D-02-0.106D-02 0.151D-01 0.314D-01 Coeff: 0.117D+00 0.430D+00 0.410D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.18D-06 DE=-2.95D-10 OVMax= 7.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.94D-08 CP: 1.00D+00 2.20D+00 5.15D-01 7.97D-01 7.00D-01 CP: 5.43D-01 6.63D-01 8.13D-01 5.88D-01 E= -2210.08225156704 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08225156704 IErMin=10 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.783D-03-0.829D-03-0.340D-02-0.525D-03 0.391D-02 Coeff-Com: 0.324D-01 0.176D+00 0.228D+00 0.565D+00 Coeff: 0.426D-03-0.783D-03-0.829D-03-0.340D-02-0.525D-03 0.391D-02 Coeff: 0.324D-01 0.176D+00 0.228D+00 0.565D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=8.49D-07 DE=-2.46D-10 OVMax= 3.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 2.20D+00 5.15D-01 7.97D-01 7.01D-01 CP: 5.44D-01 6.77D-01 8.37D-01 6.04D-01 8.33D-01 E= -2210.08225156707 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08225156707 IErMin=11 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.283D-03-0.397D-03-0.246D-02-0.362D-02-0.340D-02 Coeff-Com: 0.465D-03 0.400D-01 0.862D-01 0.434D+00 0.449D+00 Coeff: -0.138D-03 0.283D-03-0.397D-03-0.246D-02-0.362D-02-0.340D-02 Coeff: 0.465D-03 0.400D-01 0.862D-01 0.434D+00 0.449D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=5.05D-07 DE=-2.64D-11 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 2.20D+00 5.15D-01 7.97D-01 7.01D-01 CP: 5.44D-01 6.80D-01 8.55D-01 6.24D-01 9.02D-01 CP: 6.47D-01 E= -2210.08225156710 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08225156710 IErMin=12 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 6.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.467D-03-0.998D-04-0.108D-02-0.290D-02-0.383D-02 Coeff-Com: -0.909D-02-0.160D-01 0.103D-01 0.205D+00 0.356D+00 0.461D+00 Coeff: -0.241D-03 0.467D-03-0.998D-04-0.108D-02-0.290D-02-0.383D-02 Coeff: -0.909D-02-0.160D-01 0.103D-01 0.205D+00 0.356D+00 0.461D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.36D-07 DE=-3.46D-11 OVMax= 1.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 2.20D+00 5.15D-01 7.97D-01 7.02D-01 CP: 5.45D-01 6.81D-01 8.58D-01 6.36D-01 9.38D-01 CP: 7.58D-01 6.77D-01 E= -2210.08225156710 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08225156710 IErMin=13 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.257D-03-0.214D-04-0.398D-03-0.136D-02-0.189D-02 Coeff-Com: -0.557D-02-0.153D-01-0.407D-02 0.789D-01 0.174D+00 0.307D+00 Coeff-Com: 0.468D+00 Coeff: -0.133D-03 0.257D-03-0.214D-04-0.398D-03-0.136D-02-0.189D-02 Coeff: -0.557D-02-0.153D-01-0.407D-02 0.789D-01 0.174D+00 0.307D+00 Coeff: 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.11D-07 DE= 9.09D-13 OVMax= 4.86D-07 SCF Done: E(RB+HF-LYP) = -2210.08225157 A.U. after 13 cycles Convg = 0.4545D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052265750D+03 PE=-1.266813376833D+04 EE= 5.294802419572D+03 Leave Link 502 at Wed Jul 30 13:36:16 2008, MaxMem= 1009254400 cpu: 1978.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26028. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 13:36:37 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 13:36:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 13:39:23 2008, MaxMem= 1009254400 cpu: 572.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.72001783D-02 9.23053489D-03-3.95300455D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000048780 -0.000178277 0.000092090 2 29 0.000030720 -0.000033102 0.000041831 3 29 0.000212500 0.000128964 -0.000028007 4 29 0.000068265 0.000242508 0.000114914 5 29 -0.000194773 -0.000160266 0.000060763 6 29 0.000006353 -0.000064211 -0.000160026 7 29 0.000047974 -0.000006035 -0.000057141 8 29 0.000000927 -0.000052523 -0.000025346 9 29 -0.000045838 0.000146728 0.000011191 10 29 -0.000189629 -0.000081757 -0.000021964 11 7 0.000068103 0.000044994 -0.000096828 12 6 -0.000092395 0.000044736 0.000033907 13 6 0.000062624 -0.000018675 0.000078390 14 6 -0.000003265 0.000003886 -0.000026375 15 1 0.000014877 -0.000003988 -0.000007013 16 6 -0.000008122 0.000001229 -0.000030001 17 1 -0.000015406 -0.000007991 -0.000000308 18 6 0.000000810 -0.000003126 0.000037912 19 1 -0.000001055 0.000000592 -0.000004765 20 1 -0.000006278 -0.000002027 -0.000001075 21 1 -0.000005174 -0.000001659 -0.000012148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242508 RMS 0.000079758 Leave Link 716 at Wed Jul 30 13:39:41 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113515 RMS 0.000024292 Search for a local minimum. Step number 95 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 Trust test= 1.59D+00 RLast= 9.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00093 0.00153 0.00178 0.00444 Eigenvalues --- 0.00674 0.00809 0.00891 0.00964 0.01288 Eigenvalues --- 0.01677 0.02057 0.02064 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02309 0.02395 Eigenvalues --- 0.02992 0.03132 0.03279 0.04262 0.05504 Eigenvalues --- 0.06539 0.07212 0.07671 0.08350 0.08696 Eigenvalues --- 0.09057 0.09526 0.09838 0.10918 0.11133 Eigenvalues --- 0.11454 0.12505 0.15951 0.16001 0.16003 Eigenvalues --- 0.16116 0.16312 0.19744 0.22029 0.22653 Eigenvalues --- 0.24538 0.33179 0.33627 0.33967 0.33968 Eigenvalues --- 0.36399 0.41029 0.43961 0.45435 0.45921 Eigenvalues --- 0.54590 0.628181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60966422D-06. Quartic linear search produced a step of 1.55642. Iteration 1 RMS(Cart)= 0.03317899 RMS(Int)= 0.00076721 Iteration 2 RMS(Cart)= 0.00064321 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72320 -0.00007 0.00351 0.00080 0.00434 4.72753 R2 5.00414 -0.00001 -0.00123 -0.00020 -0.00143 5.00271 R3 7.29617 0.00001 0.00709 0.00202 0.00911 7.30528 R4 4.75780 0.00000 -0.00141 -0.00097 -0.00237 4.75544 R5 3.86883 0.00003 -0.00007 -0.00002 -0.00009 3.86874 R6 7.52708 0.00004 -0.00181 -0.00109 -0.00290 7.52418 R7 4.64454 -0.00001 0.00199 0.00019 0.00219 4.64673 R8 5.16870 0.00001 -0.00174 -0.00281 -0.00455 5.16415 R9 4.71444 -0.00001 -0.00016 0.00065 0.00049 4.71493 R10 4.71114 0.00011 -0.00317 -0.00048 -0.00366 4.70748 R11 4.83256 0.00007 -0.00172 -0.00059 -0.00231 4.83025 R12 4.80640 0.00000 0.00353 0.00146 0.00500 4.81140 R13 4.70681 0.00004 -0.00194 0.00029 -0.00164 4.70517 R14 4.65406 0.00002 -0.00047 -0.00052 -0.00098 4.65309 R15 4.67512 0.00007 -0.00264 -0.00010 -0.00273 4.67239 R16 4.85260 -0.00003 0.00058 0.00071 0.00130 4.85390 R17 4.78269 -0.00009 0.00631 0.00157 0.00786 4.79055 R18 4.82124 0.00008 -0.00402 -0.00098 -0.00498 4.81626 R19 4.94014 0.00001 0.00629 0.00170 0.00796 4.94809 R20 4.58014 0.00000 0.00160 -0.00003 0.00156 4.58170 R21 4.63157 0.00007 -0.00060 0.00012 -0.00049 4.63108 R22 4.71038 0.00000 0.00035 0.00008 0.00044 4.71082 R23 4.70738 -0.00002 0.00369 0.00063 0.00431 4.71169 R24 4.75597 -0.00002 -0.00240 -0.00208 -0.00449 4.75148 R25 4.88465 0.00001 0.00102 0.00046 0.00147 4.88612 R26 2.57303 -0.00005 0.00004 0.00005 0.00009 2.57312 R27 2.57348 -0.00005 0.00000 0.00002 0.00002 2.57350 R28 2.65205 0.00002 -0.00003 -0.00002 -0.00005 2.65200 R29 2.05183 0.00001 0.00001 0.00000 0.00001 2.05184 R30 2.65246 0.00002 0.00002 -0.00001 0.00001 2.65247 R31 2.05144 0.00001 0.00002 0.00000 0.00002 2.05146 R32 2.66070 -0.00001 -0.00001 0.00000 0.00000 2.66070 R33 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05114 R34 2.66065 -0.00002 0.00000 0.00001 0.00001 2.66066 R35 2.05113 0.00000 0.00000 0.00000 0.00000 2.05112 R36 2.05310 0.00001 0.00001 -0.00001 0.00000 2.05310 A1 1.38097 0.00001 -0.00116 -0.00044 -0.00159 1.37937 A2 2.65741 0.00002 -0.00558 -0.00322 -0.00874 2.64867 A3 1.03325 0.00000 -0.00016 0.00002 -0.00015 1.03310 A4 2.33585 -0.00001 0.00265 0.00029 0.00291 2.33876 A5 2.19739 -0.00003 0.00689 0.00310 0.00992 2.20731 A6 2.58598 -0.00004 0.00493 0.00305 0.00790 2.59388 A7 1.36955 0.00000 0.00042 0.00041 0.00083 1.37038 A8 1.01885 0.00001 -0.00014 0.00014 0.00000 1.01885 A9 1.76249 0.00000 -0.00068 -0.00047 -0.00115 1.76134 A10 1.63040 0.00000 0.00001 0.00015 0.00016 1.63056 A11 1.45412 0.00000 0.00015 0.00005 0.00019 1.45431 A12 1.07851 -0.00001 0.00024 -0.00015 0.00009 1.07860 A13 1.69699 -0.00001 -0.00048 -0.00038 -0.00086 1.69614 A14 2.24381 -0.00001 0.00061 -0.00028 0.00032 2.24412 A15 2.01738 0.00003 -0.00325 -0.00081 -0.00406 2.01332 A16 1.74077 0.00001 0.00015 -0.00021 -0.00007 1.74070 A17 1.07581 0.00002 -0.00117 -0.00032 -0.00149 1.07432 A18 1.43635 0.00000 -0.00057 -0.00040 -0.00098 1.43537 A19 2.64889 -0.00002 0.00031 0.00049 0.00081 2.64970 A20 1.96001 0.00001 -0.00108 0.00017 -0.00091 1.95909 A21 2.05459 -0.00004 0.00174 0.00073 0.00247 2.05706 A22 1.68741 -0.00002 0.00015 -0.00005 0.00010 1.68751 A23 1.97167 0.00000 -0.00077 -0.00010 -0.00088 1.97079 A24 2.10089 -0.00002 0.00034 -0.00002 0.00032 2.10121 A25 2.20992 0.00000 0.00097 0.00038 0.00134 2.21127 A26 1.74527 -0.00001 0.00102 0.00042 0.00143 1.74670 A27 1.46601 0.00000 0.00113 0.00041 0.00153 1.46754 A28 1.10296 -0.00001 -0.00063 -0.00013 -0.00077 1.10218 A29 2.72574 -0.00002 0.00239 0.00070 0.00309 2.72883 A30 2.06089 0.00000 -0.00106 -0.00025 -0.00129 2.05960 A31 2.04571 0.00001 -0.00202 -0.00058 -0.00260 2.04310 A32 1.70563 0.00001 -0.00143 -0.00059 -0.00201 1.70362 A33 2.03641 0.00001 0.00026 0.00002 0.00028 2.03669 A34 1.75426 0.00001 -0.00215 -0.00049 -0.00264 1.75162 A35 1.67915 0.00000 -0.00119 -0.00026 -0.00145 1.67771 A36 1.71648 0.00001 -0.00033 0.00020 -0.00015 1.71633 A37 1.07620 0.00001 -0.00100 -0.00020 -0.00122 1.07498 A38 1.43489 0.00000 0.00051 0.00024 0.00075 1.43564 A39 2.09787 -0.00002 0.00021 -0.00012 0.00009 2.09796 A40 2.48662 -0.00001 0.00030 -0.00003 0.00028 2.48691 A41 2.02372 0.00001 -0.00194 -0.00072 -0.00266 2.02106 A42 2.01978 -0.00001 -0.00014 -0.00022 -0.00035 2.01943 A43 1.70206 0.00000 -0.00147 -0.00059 -0.00205 1.70000 A44 2.02667 0.00002 -0.00155 -0.00003 -0.00158 2.02510 A45 2.54046 0.00002 -0.00020 -0.00038 -0.00060 2.53987 A46 2.01196 0.00003 -0.00103 -0.00025 -0.00129 2.01067 A47 2.04113 -0.00001 0.00199 0.00060 0.00259 2.04372 A48 1.69106 0.00002 -0.00103 0.00004 -0.00100 1.69006 A49 2.10038 0.00010 -0.00046 -0.00019 -0.00065 2.09973 A50 2.10957 -0.00011 0.00050 0.00020 0.00070 2.11027 A51 2.07323 0.00001 -0.00004 -0.00001 -0.00005 2.07318 A52 2.13399 0.00000 0.00001 -0.00001 -0.00001 2.13398 A53 2.03013 0.00001 0.00000 -0.00002 -0.00003 2.03011 A54 2.11906 -0.00001 0.00000 0.00003 0.00003 2.11910 A55 2.13350 0.00001 0.00003 0.00001 0.00004 2.13354 A56 2.03053 0.00001 0.00001 -0.00002 -0.00001 2.03052 A57 2.11916 -0.00002 -0.00005 0.00002 -0.00003 2.11913 A58 2.07533 -0.00001 0.00002 0.00002 0.00004 2.07538 A59 2.09050 0.00001 -0.00002 -0.00001 -0.00003 2.09046 A60 2.11735 0.00000 0.00000 -0.00001 -0.00001 2.11735 A61 2.07554 -0.00001 -0.00002 0.00000 -0.00002 2.07552 A62 2.09045 0.00001 -0.00001 -0.00001 -0.00001 2.09044 A63 2.11720 0.00001 0.00002 0.00000 0.00003 2.11722 A64 2.07478 0.00000 -0.00001 0.00000 -0.00001 2.07477 A65 2.10425 0.00000 0.00000 0.00000 0.00001 2.10426 A66 2.10416 0.00000 0.00000 0.00000 0.00000 2.10416 D1 -0.89909 -0.00001 -0.00072 -0.00047 -0.00119 -0.90028 D2 0.34520 0.00000 -0.00028 -0.00025 -0.00053 0.34466 D3 2.65168 -0.00001 -0.00461 0.00019 -0.00434 2.64735 D4 -2.38721 0.00000 -0.00417 0.00041 -0.00369 -2.39090 D5 0.29298 -0.00003 -0.00446 -0.00156 -0.00605 0.28693 D6 -0.98756 -0.00003 -0.00032 -0.00013 -0.00044 -0.98800 D7 -2.20314 0.00003 -0.01204 -0.00599 -0.01800 -2.22114 D8 2.79950 0.00003 -0.00790 -0.00455 -0.01240 2.78711 D9 -0.65839 0.00002 -0.00117 -0.00028 -0.00145 -0.65984 D10 0.39331 0.00000 0.00036 0.00021 0.00057 0.39388 D11 2.25253 0.00003 -0.00274 -0.00260 -0.00533 2.24720 D12 -2.97895 0.00002 -0.00121 -0.00211 -0.00332 -2.98227 D13 1.43037 0.00001 0.00069 0.00017 0.00087 1.43123 D14 0.10790 0.00002 0.00198 0.00057 0.00254 0.11045 D15 -2.67735 -0.00001 0.00744 0.00196 0.00951 -2.66784 D16 2.28337 0.00000 0.00873 0.00236 0.01118 2.29455 D17 -1.29560 -0.00002 -0.04682 -0.02314 -0.06999 -1.36559 D18 1.85042 -0.00001 -0.04866 -0.02394 -0.07263 1.77779 D19 -3.03116 -0.00005 -0.04562 -0.01945 -0.06504 -3.09620 D20 0.11485 -0.00004 -0.04746 -0.02025 -0.06769 0.04717 D21 2.34932 -0.00003 -0.04913 -0.02111 -0.07018 2.27914 D22 -0.78785 -0.00002 -0.05097 -0.02192 -0.07283 -0.86068 D23 1.47914 0.00001 -0.05653 -0.02404 -0.08062 1.39852 D24 -1.65803 0.00002 -0.05837 -0.02484 -0.08327 -1.74130 D25 -0.52606 -0.00003 0.00155 0.00000 0.00155 -0.52452 D26 0.47705 -0.00002 0.00124 -0.00001 0.00122 0.47827 D27 0.23868 0.00003 -0.00382 -0.00069 -0.00452 0.23417 D28 -0.98115 0.00002 -0.00217 -0.00001 -0.00217 -0.98332 D29 0.00796 0.00003 -0.00252 -0.00007 -0.00260 0.00536 D30 -1.02126 0.00003 -0.00040 0.00013 -0.00026 -1.02152 D31 1.52952 0.00000 0.00204 0.00029 0.00233 1.53184 D32 0.27999 -0.00003 0.00237 -0.00024 0.00213 0.28212 D33 -0.80301 0.00000 0.00096 0.00031 0.00127 -0.80173 D34 0.20065 0.00000 -0.00088 -0.00008 -0.00096 0.19969 D35 0.27009 -0.00001 0.00095 0.00013 0.00108 0.27117 D36 1.27374 0.00000 -0.00089 -0.00026 -0.00115 1.27259 D37 1.78530 0.00001 0.00067 0.00077 0.00143 1.78673 D38 0.61840 0.00001 0.00131 0.00072 0.00203 0.62042 D39 1.13413 0.00002 0.00055 0.00044 0.00098 1.13511 D40 -0.03276 0.00002 0.00118 0.00039 0.00157 -0.03119 D41 -2.02429 -0.00001 0.00025 0.00028 0.00052 -2.02376 D42 0.09997 0.00000 0.00116 0.00058 0.00174 0.10171 D43 -1.29923 -0.00001 0.00009 -0.00019 -0.00011 -1.29934 D44 0.82503 0.00000 0.00101 0.00010 0.00111 0.82614 D45 -0.25700 -0.00001 -0.00016 0.00013 -0.00004 -0.25703 D46 -1.46124 -0.00002 0.00000 -0.00024 -0.00023 -1.46147 D47 0.63438 -0.00001 -0.00012 0.00020 0.00008 0.63445 D48 -0.56987 -0.00003 0.00004 -0.00017 -0.00012 -0.56998 D49 0.55159 0.00002 -0.00353 -0.00115 -0.00470 0.54690 D50 -0.63610 0.00004 -0.00420 -0.00133 -0.00554 -0.64164 D51 -0.26609 0.00001 -0.00067 -0.00008 -0.00076 -0.26685 D52 -1.45378 0.00002 -0.00134 -0.00026 -0.00160 -1.45538 D53 -1.15589 -0.00002 0.00837 0.00215 0.01055 -1.14535 D54 0.13583 -0.00003 0.00576 0.00134 0.00708 0.14291 D55 -0.43812 0.00001 0.00508 0.00180 0.00691 -0.43121 D56 0.85360 -0.00001 0.00247 0.00098 0.00344 0.85704 D57 1.96078 -0.00003 0.00228 0.00003 0.00230 1.96309 D58 1.25680 -0.00003 0.00370 0.00054 0.00424 1.26104 D59 0.74499 -0.00003 0.00297 0.00089 0.00386 0.74885 D60 0.04101 -0.00003 0.00439 0.00140 0.00579 0.04680 D61 0.26061 0.00001 0.00021 -0.00010 0.00012 0.26072 D62 1.31012 0.00001 0.00091 0.00024 0.00115 1.31128 D63 -0.86501 0.00001 -0.00225 -0.00087 -0.00312 -0.86812 D64 0.18451 0.00001 -0.00155 -0.00052 -0.00208 0.18243 D65 -0.99604 -0.00001 0.00254 0.00054 0.00309 -0.99295 D66 -0.17713 -0.00002 0.00189 0.00014 0.00203 -0.17509 D67 0.06287 -0.00002 0.00251 0.00105 0.00356 0.06643 D68 0.88179 -0.00003 0.00185 0.00066 0.00250 0.88429 D69 2.39088 -0.00002 0.00145 0.00050 0.00195 2.39283 D70 0.60025 -0.00003 -0.00028 0.00014 -0.00015 0.60010 D71 0.59709 0.00001 0.00096 -0.00002 0.00094 0.59803 D72 -1.19354 0.00000 -0.00077 -0.00038 -0.00116 -1.19470 D73 -0.59433 0.00000 -0.00341 -0.00118 -0.00459 -0.59892 D74 0.64304 -0.00001 -0.00352 -0.00117 -0.00468 0.63835 D75 -1.46979 0.00002 -0.00369 -0.00131 -0.00499 -1.47479 D76 -0.23243 0.00001 -0.00379 -0.00130 -0.00509 -0.23752 D77 -0.87072 0.00000 0.00202 0.00082 0.00285 -0.86788 D78 0.16941 -0.00001 0.00008 -0.00014 -0.00005 0.16937 D79 0.23065 -0.00001 0.00355 0.00123 0.00478 0.23543 D80 1.27079 -0.00001 0.00161 0.00027 0.00188 1.27267 D81 1.29707 0.00002 0.00061 0.00046 0.00107 1.29814 D82 0.20651 0.00001 0.00090 0.00027 0.00117 0.20768 D83 0.23189 0.00000 0.00362 0.00128 0.00489 0.23679 D84 -0.85867 -0.00001 0.00391 0.00109 0.00499 -0.85367 D85 -0.61257 0.00002 -0.00336 -0.00097 -0.00434 -0.61691 D86 0.59710 0.00003 -0.00501 -0.00169 -0.00670 0.59040 D87 -1.43705 0.00000 -0.00197 -0.00049 -0.00246 -1.43951 D88 -0.22737 0.00001 -0.00361 -0.00122 -0.00483 -0.23220 D89 -2.08734 0.00000 -0.00081 0.00034 -0.00047 -2.08780 D90 0.12060 0.00002 -0.00046 -0.00007 -0.00053 0.12007 D91 -1.37835 0.00000 -0.00175 0.00011 -0.00164 -1.37999 D92 0.82959 0.00002 -0.00140 -0.00030 -0.00170 0.82789 D93 0.44060 0.00000 -0.00266 0.00012 -0.00253 0.43808 D94 -0.27757 -0.00004 -0.00023 -0.00002 -0.00024 -0.27782 D95 -0.42729 0.00003 -0.00214 0.00046 -0.00169 -0.42897 D96 -1.14547 0.00000 0.00029 0.00032 0.00060 -1.14487 D97 -3.13728 0.00001 -0.00189 -0.00082 -0.00271 -3.13999 D98 0.00311 0.00001 -0.00186 -0.00078 -0.00264 0.00047 D99 -0.00002 0.00000 -0.00009 -0.00003 -0.00012 -0.00014 D100 3.14037 0.00000 -0.00006 0.00001 -0.00005 3.14032 D101 3.13707 -0.00001 0.00186 0.00080 0.00266 3.13973 D102 -0.00456 -0.00001 0.00170 0.00067 0.00237 -0.00219 D103 -0.00017 0.00000 0.00004 0.00001 0.00005 -0.00012 D104 3.14139 0.00000 -0.00012 -0.00012 -0.00023 3.14116 D105 0.00019 0.00000 0.00009 0.00004 0.00013 0.00032 D106 3.14152 0.00000 0.00002 0.00002 0.00004 3.14156 D107 -3.14014 0.00000 0.00006 0.00000 0.00006 -3.14008 D108 0.00119 0.00000 -0.00001 -0.00003 -0.00003 0.00116 D109 0.00018 0.00000 -0.00001 0.00000 0.00000 0.00018 D110 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D111 -3.14137 0.00000 0.00016 0.00013 0.00030 -3.14107 D112 0.00005 0.00000 0.00017 0.00014 0.00031 0.00036 D113 -0.00017 0.00000 -0.00005 -0.00003 -0.00008 -0.00024 D114 3.14144 0.00000 0.00002 0.00000 0.00001 3.14146 D115 -3.14149 0.00000 0.00002 0.00000 0.00002 -3.14147 D116 0.00012 0.00000 0.00009 0.00002 0.00011 0.00023 D117 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 D118 3.14156 0.00000 -0.00006 -0.00002 -0.00008 3.14149 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00014 0.00000 -0.00006 -0.00003 -0.00009 0.00005 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.160832 0.001800 NO RMS Displacement 0.033325 0.001200 NO Predicted change in Energy=-1.094748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 13:39:53 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.616023 -0.194809 -0.065634 2 29 0 -0.839329 0.021111 6.440472 3 29 0 2.294245 -0.139188 3.989277 4 29 0 -1.938709 0.002934 4.241053 5 29 0 0.127840 -1.335432 4.274299 6 29 0 1.296457 -1.413173 2.010688 7 29 0 -0.961775 -0.531008 2.033371 8 29 0 -1.218406 1.874303 2.635840 9 29 0 1.061325 1.024895 2.089974 10 29 0 0.272917 1.203862 4.545954 11 7 0 0.296804 -0.113257 -2.086197 12 6 0 1.346468 0.023480 -2.942680 13 6 0 -0.962225 -0.192026 -2.599264 14 6 0 1.174907 0.085713 -4.334142 15 1 0 2.331875 0.083586 -2.490689 16 6 0 -1.213353 -0.136902 -3.979142 17 1 0 -1.769054 -0.300864 -1.881160 18 6 0 -0.127141 0.004422 -4.863744 19 1 0 2.040653 0.195161 -4.979616 20 1 0 -2.233273 -0.203478 -4.344441 21 1 0 -0.290939 0.049867 -5.936815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670388 0.000000 3 Cu 4.388829 3.981625 0.000000 4 Cu 5.011318 2.458944 4.242816 0.000000 5 Cu 4.513797 2.732751 2.491094 2.462307 0.000000 6 Cu 2.501702 5.122668 2.556058 4.176863 2.548655 7 Cu 2.647319 4.443238 3.818475 2.472520 2.618419 8 Cu 3.865787 4.248911 4.269035 2.568573 3.846989 9 Cu 2.516468 4.852515 2.546082 3.830372 3.348704 10 Cu 4.831226 2.495033 2.489867 2.535051 2.557901 11 N 2.047249 8.603077 6.395453 6.711566 6.479056 12 C 2.976339 9.634378 6.998340 7.899294 7.444225 13 C 2.984989 9.043083 7.349575 6.912414 7.052765 14 C 4.314071 10.961460 8.401357 9.123345 8.787563 15 H 2.983713 9.477661 6.483903 7.972499 7.255097 16 C 4.320361 10.427522 8.706259 8.253321 8.447163 17 H 2.999330 8.379595 7.141328 6.132094 6.523666 18 C 4.859408 11.326640 9.179308 9.283271 9.239267 19 H 5.131167 11.778921 8.978705 10.044552 9.572696 20 H 5.140696 10.876941 9.484376 8.593025 9.007711 21 H 5.945857 12.389463 10.258958 10.310497 10.313161 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424529 0.000000 8 Cu 4.186030 2.492859 0.000000 9 Cu 2.450664 2.552836 2.493318 0.000000 10 Cu 3.784717 3.293526 2.514373 2.585625 0.000000 11 N 4.412885 4.327745 5.342648 4.395484 6.761716 12 C 5.157745 5.513305 6.412801 5.139236 7.656726 13 C 5.276789 4.645021 5.633973 5.250200 7.384322 14 C 6.520606 6.744700 7.583379 6.493399 8.995551 15 H 4.855386 5.629651 6.487870 4.845908 7.416783 16 C 6.618616 6.030665 6.913968 6.584687 8.756935 17 H 5.077507 4.003526 5.043595 5.053572 6.909533 18 C 7.161984 6.968034 7.805835 7.127973 9.494267 19 H 7.211444 7.663151 8.451991 7.185168 9.740578 20 H 7.369533 6.511564 7.353329 7.332459 9.343485 21 H 8.235480 8.019433 8.813579 8.198087 10.561159 11 12 13 14 15 11 N 0.000000 12 C 1.361637 0.000000 13 C 1.361836 2.344022 0.000000 14 C 2.421551 1.403379 2.766635 0.000000 15 H 2.084196 1.085788 3.307392 2.176442 0.000000 16 C 2.421647 2.766344 1.403627 2.424741 3.851331 17 H 2.084468 3.307341 1.085584 3.851424 4.163766 18 C 2.812178 2.421234 2.421534 1.407982 3.418247 19 H 3.392345 2.158813 3.851398 1.085418 2.508390 20 H 3.392506 3.851102 2.159013 3.420442 4.935522 21 H 3.898630 3.412718 3.412973 2.172222 4.330829 16 17 18 19 20 16 C 0.000000 17 H 2.176514 0.000000 18 C 1.407960 3.418316 0.000000 19 H 3.420493 4.935620 2.179252 0.000000 20 H 1.085409 2.508532 2.179149 4.339217 0.000000 21 H 2.172145 4.330840 1.086452 2.524611 2.524381 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3047090 0.0882473 0.0810516 Leave Link 202 at Wed Jul 30 13:40:05 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.6970331132 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 13:40:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 13:40:33 2008, MaxMem= 1009254400 cpu: 23.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 13:40:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.34268715017 Leave Link 401 at Wed Jul 30 13:41:08 2008, MaxMem= 1009254400 cpu: 50.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07819712795 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07819712795 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.65D-04 MaxDP=1.51D-02 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.32D-04 CP: 1.00D+00 E= -2210.08010249831 Delta-E= -0.001905370357 Rises=F Damp=T DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08010249831 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+01 0.208D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.07D-04 MaxDP=8.38D-03 DE=-1.91D-03 OVMax= 3.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 2.17D+00 E= -2210.08217741640 Delta-E= -0.002074918089 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08217741640 IErMin= 3 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: -0.794D+00 0.149D+01 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.792D+00 0.149D+01 0.305D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=1.74D-03 DE=-2.07D-03 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.07D-05 CP: 1.00D+00 2.19D+00 4.99D-01 E= -2210.08225010237 Delta-E= -0.000072685967 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08225010237 IErMin= 4 ErrMin= 5.18D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.285D+00 0.164D+00 0.706D+00 Coeff: -0.155D+00 0.285D+00 0.164D+00 0.706D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.88D-04 DE=-7.27D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 2.20D+00 4.85D-01 6.96D-01 E= -2210.08225221637 Delta-E= -0.000002114001 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08225221637 IErMin= 4 ErrMin= 5.18D-05 ErrMax= 6.20D-05 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.471D-01 0.782D-01 0.448D+00 0.454D+00 Coeff: -0.271D-01 0.471D-01 0.782D-01 0.448D+00 0.454D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.48D-04 DE=-2.11D-06 OVMax= 7.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 2.20D+00 4.95D-01 7.82D-01 6.10D-01 E= -2210.08225327294 Delta-E= -0.000001056575 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08225327294 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 9.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.217D-01 0.359D-01 0.239D+00 0.367D+00 0.370D+00 Coeff: 0.104D-01-0.217D-01 0.359D-01 0.239D+00 0.367D+00 0.370D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=1.08D-04 DE=-1.06D-06 OVMax= 2.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 2.20D+00 5.07D-01 7.82D-01 6.77D-01 CP: 5.16D-01 E= -2210.08225367638 Delta-E= -0.000000403434 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08225367638 IErMin= 7 ErrMin= 6.31D-06 ErrMax= 6.31D-06 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.239D-01 0.110D-01 0.801D-01 0.187D+00 0.257D+00 Coeff-Com: 0.477D+00 Coeff: 0.122D-01-0.239D-01 0.110D-01 0.801D-01 0.187D+00 0.257D+00 Coeff: 0.477D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.80D-05 DE=-4.03D-07 OVMax= 7.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.99D-07 CP: 1.00D+00 2.20D+00 5.14D-01 7.87D-01 6.67D-01 CP: 5.33D-01 6.52D-01 E= -2210.08225370808 Delta-E= -0.000000031707 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08225370808 IErMin= 8 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-02-0.123D-01 0.199D-02 0.203D-01 0.700D-01 0.115D+00 Coeff-Com: 0.304D+00 0.494D+00 Coeff: 0.638D-02-0.123D-01 0.199D-02 0.203D-01 0.700D-01 0.115D+00 Coeff: 0.304D+00 0.494D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=1.45D-05 DE=-3.17D-08 OVMax= 3.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 2.20D+00 5.13D-01 7.88D-01 6.76D-01 CP: 5.40D-01 6.59D-01 6.57D-01 E= -2210.08225371087 Delta-E= -0.000000002785 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08225371087 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.468D-02-0.818D-03 0.492D-03 0.165D-01 0.368D-01 Coeff-Com: 0.132D+00 0.386D+00 0.431D+00 Coeff: 0.246D-02-0.468D-02-0.818D-03 0.492D-03 0.165D-01 0.368D-01 Coeff: 0.132D+00 0.386D+00 0.431D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=7.74D-06 DE=-2.78D-09 OVMax= 1.68D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 2.20D+00 5.12D-01 7.89D-01 6.80D-01 CP: 5.53D-01 6.65D-01 7.32D-01 6.48D-01 E= -2210.08225371217 Delta-E= -0.000000001303 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08225371217 IErMin=10 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.118D-02-0.918D-03-0.325D-02 0.542D-03 0.685D-02 Coeff-Com: 0.441D-01 0.182D+00 0.276D+00 0.495D+00 Coeff: 0.637D-03-0.118D-02-0.918D-03-0.325D-02 0.542D-03 0.685D-02 Coeff: 0.441D-01 0.182D+00 0.276D+00 0.495D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.19D-06 DE=-1.30D-09 OVMax= 6.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 2.20D+00 5.12D-01 7.89D-01 6.80D-01 CP: 5.54D-01 6.83D-01 7.60D-01 6.41D-01 7.60D-01 E= -2210.08225371226 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08225371226 IErMin=11 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.129D-03-0.485D-03-0.262D-02-0.317D-02-0.268D-02 Coeff-Com: 0.553D-02 0.515D-01 0.113D+00 0.368D+00 0.471D+00 Coeff: -0.564D-04 0.129D-03-0.485D-03-0.262D-02-0.317D-02-0.268D-02 Coeff: 0.553D-02 0.515D-01 0.113D+00 0.368D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=1.50D-06 DE=-9.09D-11 OVMax= 4.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 2.20D+00 5.12D-01 7.89D-01 6.81D-01 CP: 5.53D-01 6.88D-01 7.73D-01 6.61D-01 8.28D-01 CP: 6.84D-01 E= -2210.08225371235 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08225371235 IErMin=12 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.450D-03-0.113D-03-0.111D-02-0.264D-02-0.371D-02 Coeff-Com: -0.864D-02-0.120D-01 0.124D-01 0.145D+00 0.361D+00 0.509D+00 Coeff: -0.232D-03 0.450D-03-0.113D-03-0.111D-02-0.264D-02-0.371D-02 Coeff: -0.864D-02-0.120D-01 0.124D-01 0.145D+00 0.361D+00 0.509D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.23D-07 DE=-8.64D-11 OVMax= 2.98D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 2.20D+00 5.12D-01 7.89D-01 6.81D-01 CP: 5.54D-01 6.88D-01 7.76D-01 6.78D-01 8.61D-01 CP: 7.98D-01 6.68D-01 E= -2210.08225371235 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08225371235 IErMin=13 ErrMin= 9.45D-08 ErrMax= 9.45D-08 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 9.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.296D-03-0.294D-04-0.501D-03-0.145D-02-0.210D-02 Coeff-Com: -0.641D-02-0.148D-01-0.485D-02 0.615D-01 0.204D+00 0.376D+00 Coeff-Com: 0.389D+00 Coeff: -0.154D-03 0.296D-03-0.294D-04-0.501D-03-0.145D-02-0.210D-02 Coeff: -0.641D-02-0.148D-01-0.485D-02 0.615D-01 0.204D+00 0.376D+00 Coeff: 0.389D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.69D-07 DE= 2.73D-12 OVMax= 1.01D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 2.20D+00 5.12D-01 7.89D-01 6.81D-01 CP: 5.54D-01 6.87D-01 7.78D-01 6.84D-01 8.77D-01 CP: 7.91D-01 7.26D-01 7.27D-01 E= -2210.08225371228 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2210.08225371235 IErMin=14 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04 0.547D-04 0.980D-05 0.973D-05-0.145D-03-0.305D-03 Coeff-Com: -0.149D-02-0.562D-02-0.662D-02-0.309D-02 0.223D-01 0.925D-01 Coeff-Com: 0.241D+00 0.662D+00 Coeff: -0.288D-04 0.547D-04 0.980D-05 0.973D-05-0.145D-03-0.305D-03 Coeff: -0.149D-02-0.562D-02-0.662D-02-0.309D-02 0.223D-01 0.925D-01 Coeff: 0.241D+00 0.662D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=9.58D-08 DE= 6.55D-11 OVMax= 8.86D-07 SCF Done: E(RB+HF-LYP) = -2210.08225371 A.U. after 14 cycles Convg = 0.5548D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052221425D+03 PE=-1.266714122538D+04 EE= 5.294309717130D+03 Leave Link 502 at Wed Jul 30 13:50:04 2008, MaxMem= 1009254400 cpu: 2085.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 13:50:29 2008, MaxMem= 1009254400 cpu: 42.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 13:50:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 13:53:17 2008, MaxMem= 1009254400 cpu: 575.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.76161136D-02 6.59005397D-03-3.95863230D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000086990 -0.000256209 0.000123090 2 29 0.000026922 -0.000065033 0.000009343 3 29 0.000325024 0.000132275 -0.000073849 4 29 0.000160099 0.000350428 0.000201865 5 29 -0.000318228 -0.000215434 0.000077662 6 29 -0.000067350 -0.000041655 -0.000232353 7 29 0.000172722 -0.000041470 -0.000047351 8 29 0.000041172 -0.000086621 -0.000081647 9 29 -0.000106965 0.000234138 0.000078780 10 29 -0.000333665 -0.000086851 -0.000018206 11 7 0.000060585 0.000072998 -0.000133077 12 6 -0.000114707 0.000046484 0.000056006 13 6 0.000079047 -0.000023766 0.000101355 14 6 -0.000002360 0.000005868 -0.000040471 15 1 0.000021451 -0.000005936 -0.000010103 16 6 -0.000008219 -0.000000984 -0.000036569 17 1 -0.000016556 -0.000013344 -0.000003109 18 6 0.000006463 -0.000006049 0.000048980 19 1 -0.000001275 0.000000091 -0.000004232 20 1 -0.000005864 0.000001763 -0.000002000 21 1 -0.000005286 -0.000000694 -0.000014115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350428 RMS 0.000121866 Leave Link 716 at Wed Jul 30 13:53:30 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157946 RMS 0.000035188 Search for a local minimum. Step number 96 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 Trust test= 1.96D+00 RLast= 2.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00093 0.00153 0.00197 0.00428 Eigenvalues --- 0.00657 0.00802 0.00888 0.00971 0.01320 Eigenvalues --- 0.01647 0.02057 0.02065 0.02097 0.02115 Eigenvalues --- 0.02141 0.02177 0.02208 0.02239 0.02389 Eigenvalues --- 0.02981 0.03129 0.03260 0.04218 0.05528 Eigenvalues --- 0.06548 0.07232 0.07636 0.08451 0.08685 Eigenvalues --- 0.09069 0.09530 0.09820 0.10907 0.11220 Eigenvalues --- 0.11454 0.12737 0.15992 0.16001 0.16003 Eigenvalues --- 0.16126 0.16575 0.21851 0.22075 0.23681 Eigenvalues --- 0.24836 0.33180 0.33628 0.33967 0.33970 Eigenvalues --- 0.36398 0.41033 0.43975 0.45435 0.45919 Eigenvalues --- 0.54593 0.628441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.13049131D-06. Quartic linear search produced a step of 1.28103. Iteration 1 RMS(Cart)= 0.05970651 RMS(Int)= 0.00249521 Iteration 2 RMS(Cart)= 0.00215995 RMS(Int)= 0.00005149 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00005147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72753 -0.00011 0.00555 0.00210 0.00773 4.73526 R2 5.00271 -0.00003 -0.00184 -0.00112 -0.00296 4.99975 R3 7.30528 0.00001 0.01167 0.00185 0.01352 7.31880 R4 4.75544 0.00002 -0.00303 -0.00149 -0.00451 4.75093 R5 3.86874 0.00004 -0.00011 0.00006 -0.00005 3.86869 R6 7.52418 0.00006 -0.00372 -0.00019 -0.00391 7.52027 R7 4.64673 -0.00005 0.00281 0.00125 0.00408 4.65081 R8 5.16415 0.00000 -0.00583 -0.00023 -0.00605 5.15810 R9 4.71493 -0.00001 0.00063 0.00011 0.00074 4.71567 R10 4.70748 0.00016 -0.00469 -0.00085 -0.00556 4.70192 R11 4.83025 0.00008 -0.00296 0.00011 -0.00284 4.82741 R12 4.81140 0.00000 0.00640 0.00230 0.00872 4.82011 R13 4.70517 0.00009 -0.00210 -0.00023 -0.00232 4.70285 R14 4.65309 0.00001 -0.00125 -0.00033 -0.00154 4.65154 R15 4.67239 0.00010 -0.00350 -0.00034 -0.00382 4.66856 R16 4.85390 -0.00003 0.00166 0.00017 0.00185 4.85575 R17 4.79055 -0.00015 0.01007 0.00311 0.01313 4.80369 R18 4.81626 0.00010 -0.00638 -0.00205 -0.00840 4.80786 R19 4.94809 0.00000 0.01019 0.00309 0.01320 4.96130 R20 4.58170 -0.00005 0.00200 0.00096 0.00294 4.58464 R21 4.63108 0.00009 -0.00062 -0.00047 -0.00111 4.62998 R22 4.71082 -0.00001 0.00056 0.00008 0.00067 4.71149 R23 4.71169 -0.00007 0.00552 0.00151 0.00699 4.71868 R24 4.75148 -0.00004 -0.00575 -0.00216 -0.00795 4.74353 R25 4.88612 0.00001 0.00188 0.00022 0.00209 4.88821 R26 2.57312 -0.00007 0.00011 -0.00001 0.00010 2.57322 R27 2.57350 -0.00007 0.00002 0.00001 0.00004 2.57353 R28 2.65200 0.00003 -0.00006 0.00002 -0.00004 2.65196 R29 2.05184 0.00002 0.00002 0.00003 0.00005 2.05189 R30 2.65247 0.00002 0.00001 -0.00001 0.00000 2.65247 R31 2.05146 0.00001 0.00002 0.00002 0.00004 2.05149 R32 2.66070 -0.00002 0.00000 -0.00003 -0.00003 2.66067 R33 2.05114 0.00000 -0.00001 -0.00001 -0.00002 2.05112 R34 2.66066 -0.00002 0.00001 -0.00001 0.00000 2.66066 R35 2.05112 0.00001 -0.00001 0.00000 0.00000 2.05112 R36 2.05310 0.00001 0.00000 0.00001 0.00001 2.05310 A1 1.37937 0.00001 -0.00204 -0.00048 -0.00252 1.37685 A2 2.64867 0.00002 -0.01120 -0.00349 -0.01451 2.63416 A3 1.03310 -0.00001 -0.00020 0.00025 0.00001 1.03310 A4 2.33876 0.00000 0.00372 -0.00063 0.00293 2.34169 A5 2.20731 -0.00003 0.01271 0.00304 0.01555 2.22286 A6 2.59388 -0.00005 0.01013 0.00376 0.01368 2.60757 A7 1.37038 0.00000 0.00106 0.00036 0.00140 1.37178 A8 1.01885 0.00002 0.00000 -0.00029 -0.00029 1.01856 A9 1.76134 -0.00001 -0.00147 -0.00049 -0.00195 1.75938 A10 1.63056 -0.00001 0.00021 -0.00016 0.00003 1.63059 A11 1.45431 0.00000 0.00024 -0.00033 -0.00011 1.45420 A12 1.07860 -0.00001 0.00012 -0.00019 -0.00006 1.07854 A13 1.69614 -0.00001 -0.00110 -0.00068 -0.00176 1.69437 A14 2.24412 -0.00001 0.00041 0.00034 0.00070 2.24482 A15 2.01332 0.00004 -0.00520 -0.00178 -0.00698 2.00634 A16 1.74070 0.00002 -0.00010 -0.00033 -0.00045 1.74024 A17 1.07432 0.00004 -0.00191 -0.00069 -0.00260 1.07172 A18 1.43537 0.00000 -0.00126 -0.00033 -0.00160 1.43377 A19 2.64970 -0.00002 0.00103 0.00026 0.00130 2.65099 A20 1.95909 0.00001 -0.00117 -0.00030 -0.00147 1.95762 A21 2.05706 -0.00005 0.00317 0.00119 0.00435 2.06141 A22 1.68751 -0.00004 0.00012 0.00047 0.00058 1.68809 A23 1.97079 -0.00001 -0.00113 -0.00011 -0.00126 1.96953 A24 2.10121 -0.00002 0.00042 -0.00001 0.00040 2.10162 A25 2.21127 0.00001 0.00172 0.00015 0.00184 2.21311 A26 1.74670 -0.00001 0.00183 0.00081 0.00261 1.74931 A27 1.46754 -0.00001 0.00196 0.00044 0.00238 1.46992 A28 1.10218 -0.00001 -0.00099 -0.00011 -0.00115 1.10103 A29 2.72883 -0.00001 0.00396 0.00069 0.00465 2.73348 A30 2.05960 0.00002 -0.00165 -0.00052 -0.00212 2.05748 A31 2.04310 0.00002 -0.00333 -0.00117 -0.00449 2.03862 A32 1.70362 0.00001 -0.00257 -0.00112 -0.00368 1.69994 A33 2.03669 0.00002 0.00036 -0.00022 0.00013 2.03681 A34 1.75162 0.00002 -0.00338 -0.00066 -0.00405 1.74757 A35 1.67771 0.00000 -0.00185 -0.00035 -0.00218 1.67552 A36 1.71633 0.00002 -0.00019 0.00014 -0.00009 1.71624 A37 1.07498 0.00000 -0.00156 -0.00025 -0.00185 1.07313 A38 1.43564 0.00000 0.00096 0.00058 0.00153 1.43717 A39 2.09796 -0.00004 0.00011 0.00049 0.00062 2.09859 A40 2.48691 -0.00001 0.00036 0.00010 0.00050 2.48741 A41 2.02106 0.00002 -0.00341 -0.00096 -0.00436 2.01670 A42 2.01943 -0.00001 -0.00045 -0.00022 -0.00066 2.01877 A43 1.70000 0.00001 -0.00263 -0.00065 -0.00326 1.69675 A44 2.02510 0.00004 -0.00202 -0.00063 -0.00266 2.02244 A45 2.53987 0.00001 -0.00076 0.00014 -0.00065 2.53922 A46 2.01067 0.00003 -0.00165 -0.00023 -0.00188 2.00879 A47 2.04372 -0.00002 0.00332 0.00115 0.00448 2.04819 A48 1.69006 0.00003 -0.00127 -0.00024 -0.00155 1.68852 A49 2.09973 0.00013 -0.00084 0.00042 -0.00042 2.09931 A50 2.11027 -0.00014 0.00090 -0.00040 0.00050 2.11077 A51 2.07318 0.00001 -0.00006 -0.00002 -0.00008 2.07311 A52 2.13398 0.00000 -0.00001 -0.00001 -0.00001 2.13397 A53 2.03011 0.00002 -0.00003 0.00006 0.00003 2.03014 A54 2.11910 -0.00002 0.00004 -0.00005 -0.00001 2.11908 A55 2.13354 0.00001 0.00005 0.00003 0.00008 2.13362 A56 2.03052 0.00001 -0.00001 0.00001 0.00000 2.03052 A57 2.11913 -0.00002 -0.00004 -0.00004 -0.00008 2.11904 A58 2.07538 -0.00001 0.00005 0.00001 0.00006 2.07544 A59 2.09046 0.00001 -0.00004 -0.00001 -0.00005 2.09041 A60 2.11735 0.00000 -0.00001 0.00000 -0.00001 2.11734 A61 2.07552 -0.00002 -0.00002 -0.00002 -0.00004 2.07548 A62 2.09044 0.00001 -0.00001 0.00000 -0.00002 2.09042 A63 2.11722 0.00001 0.00003 0.00003 0.00006 2.11728 A64 2.07477 0.00000 -0.00001 0.00001 0.00000 2.07476 A65 2.10426 0.00000 0.00001 0.00002 0.00003 2.10428 A66 2.10416 0.00000 0.00000 -0.00003 -0.00002 2.10414 D1 -0.90028 -0.00001 -0.00152 -0.00047 -0.00196 -0.90223 D2 0.34466 0.00000 -0.00068 -0.00039 -0.00107 0.34359 D3 2.64735 -0.00001 -0.00556 0.00168 -0.00370 2.64365 D4 -2.39090 0.00001 -0.00472 0.00175 -0.00281 -2.39371 D5 0.28693 -0.00003 -0.00775 -0.00181 -0.00964 0.27729 D6 -0.98800 -0.00005 -0.00057 0.00052 -0.00006 -0.98806 D7 -2.22114 0.00004 -0.02306 -0.00718 -0.03017 -2.25131 D8 2.78711 0.00003 -0.01588 -0.00485 -0.02059 2.76652 D9 -0.65984 0.00003 -0.00186 -0.00060 -0.00247 -0.66231 D10 0.39388 0.00000 0.00073 0.00033 0.00105 0.39492 D11 2.24720 0.00004 -0.00683 -0.00389 -0.01078 2.23642 D12 -2.98227 0.00001 -0.00425 -0.00296 -0.00727 -2.98954 D13 1.43123 0.00002 0.00111 0.00035 0.00147 1.43270 D14 0.11045 0.00004 0.00326 0.00030 0.00352 0.11397 D15 -2.66784 -0.00001 0.01218 0.00111 0.01356 -2.65429 D16 2.29455 0.00000 0.01432 0.00106 0.01561 2.31016 D17 -1.36559 -0.00003 -0.08966 -0.04126 -0.13097 -1.49656 D18 1.77779 -0.00003 -0.09305 -0.04252 -0.13562 1.64216 D19 -3.09620 -0.00006 -0.08332 -0.03588 -0.11918 3.06780 D20 0.04717 -0.00005 -0.08671 -0.03714 -0.12383 -0.07666 D21 2.27914 -0.00004 -0.08990 -0.03733 -0.12703 2.15211 D22 -0.86068 -0.00003 -0.09329 -0.03859 -0.13168 -0.99235 D23 1.39852 0.00002 -0.10328 -0.04037 -0.14383 1.25469 D24 -1.74130 0.00003 -0.10667 -0.04163 -0.14848 -1.88977 D25 -0.52452 -0.00003 0.00198 0.00102 0.00299 -0.52153 D26 0.47827 -0.00002 0.00156 0.00062 0.00216 0.48042 D27 0.23417 0.00005 -0.00579 -0.00196 -0.00775 0.22641 D28 -0.98332 0.00003 -0.00278 -0.00087 -0.00364 -0.98695 D29 0.00536 0.00004 -0.00333 -0.00085 -0.00421 0.00116 D30 -1.02152 0.00005 -0.00033 -0.00028 -0.00059 -1.02211 D31 1.53184 -0.00001 0.00298 0.00094 0.00392 1.53576 D32 0.28212 -0.00004 0.00273 0.00079 0.00353 0.28565 D33 -0.80173 0.00000 0.00163 0.00017 0.00182 -0.79992 D34 0.19969 0.00001 -0.00123 -0.00031 -0.00154 0.19815 D35 0.27117 -0.00001 0.00139 0.00007 0.00148 0.27265 D36 1.27259 0.00000 -0.00147 -0.00041 -0.00188 1.27071 D37 1.78673 0.00003 0.00183 0.00009 0.00190 1.78863 D38 0.62042 0.00001 0.00259 0.00046 0.00306 0.62348 D39 1.13511 0.00004 0.00125 0.00013 0.00135 1.13647 D40 -0.03119 0.00002 0.00201 0.00050 0.00251 -0.02868 D41 -2.02376 -0.00001 0.00067 0.00010 0.00075 -2.02302 D42 0.10171 -0.00001 0.00224 0.00052 0.00277 0.10448 D43 -1.29934 -0.00002 -0.00014 0.00002 -0.00015 -1.29948 D44 0.82614 -0.00001 0.00143 0.00043 0.00188 0.82802 D45 -0.25703 -0.00001 -0.00005 0.00031 0.00025 -0.25678 D46 -1.46147 -0.00003 -0.00030 0.00014 -0.00015 -1.46162 D47 0.63445 -0.00001 0.00010 0.00021 0.00030 0.63475 D48 -0.56998 -0.00003 -0.00015 0.00003 -0.00010 -0.57009 D49 0.54690 0.00003 -0.00601 -0.00139 -0.00743 0.53947 D50 -0.64164 0.00006 -0.00709 -0.00209 -0.00918 -0.65082 D51 -0.26685 0.00001 -0.00097 0.00004 -0.00095 -0.26779 D52 -1.45538 0.00004 -0.00205 -0.00065 -0.00270 -1.45808 D53 -1.14535 -0.00004 0.01351 0.00407 0.01765 -1.12770 D54 0.14291 -0.00004 0.00907 0.00277 0.01181 0.15472 D55 -0.43121 0.00001 0.00885 0.00235 0.01127 -0.41994 D56 0.85704 0.00000 0.00441 0.00106 0.00543 0.86248 D57 1.96309 -0.00004 0.00295 0.00112 0.00405 1.96714 D58 1.26104 -0.00004 0.00543 0.00169 0.00711 1.26814 D59 0.74885 -0.00005 0.00494 0.00149 0.00643 0.75528 D60 0.04680 -0.00005 0.00742 0.00206 0.00949 0.05629 D61 0.26072 0.00001 0.00015 -0.00027 -0.00012 0.26061 D62 1.31128 0.00001 0.00148 0.00026 0.00174 1.31301 D63 -0.86812 0.00002 -0.00399 -0.00137 -0.00535 -0.87347 D64 0.18243 0.00002 -0.00266 -0.00084 -0.00350 0.17893 D65 -0.99295 -0.00001 0.00396 0.00121 0.00519 -0.98777 D66 -0.17509 -0.00002 0.00260 0.00069 0.00331 -0.17179 D67 0.06643 -0.00004 0.00456 0.00161 0.00615 0.07258 D68 0.88429 -0.00004 0.00320 0.00109 0.00427 0.88856 D69 2.39283 -0.00002 0.00250 0.00018 0.00269 2.39552 D70 0.60010 -0.00004 -0.00019 -0.00001 -0.00022 0.59988 D71 0.59803 0.00002 0.00120 -0.00018 0.00104 0.59907 D72 -1.19470 -0.00001 -0.00149 -0.00037 -0.00187 -1.19657 D73 -0.59892 0.00000 -0.00588 -0.00148 -0.00735 -0.60627 D74 0.63835 -0.00001 -0.00600 -0.00189 -0.00789 0.63046 D75 -1.47479 0.00003 -0.00640 -0.00154 -0.00793 -1.48271 D76 -0.23752 0.00002 -0.00652 -0.00195 -0.00847 -0.24598 D77 -0.86788 -0.00001 0.00365 0.00104 0.00468 -0.86319 D78 0.16937 -0.00001 -0.00006 -0.00005 -0.00010 0.16927 D79 0.23543 -0.00002 0.00612 0.00186 0.00796 0.24339 D80 1.27267 -0.00002 0.00241 0.00078 0.00318 1.27585 D81 1.29814 0.00003 0.00137 0.00017 0.00155 1.29969 D82 0.20768 0.00001 0.00150 0.00035 0.00187 0.20955 D83 0.23679 -0.00001 0.00627 0.00186 0.00811 0.24490 D84 -0.85367 -0.00003 0.00640 0.00204 0.00843 -0.84524 D85 -0.61691 0.00003 -0.00556 -0.00169 -0.00726 -0.62417 D86 0.59040 0.00005 -0.00858 -0.00235 -0.01092 0.57948 D87 -1.43951 0.00001 -0.00316 -0.00125 -0.00441 -1.44392 D88 -0.23220 0.00002 -0.00618 -0.00190 -0.00807 -0.24027 D89 -2.08780 0.00001 -0.00060 -0.00071 -0.00130 -2.08910 D90 0.12007 0.00003 -0.00068 -0.00025 -0.00094 0.11913 D91 -1.37999 0.00000 -0.00210 -0.00098 -0.00309 -1.38308 D92 0.82789 0.00002 -0.00218 -0.00052 -0.00273 0.82516 D93 0.43808 -0.00001 -0.00324 -0.00035 -0.00357 0.43451 D94 -0.27782 -0.00006 -0.00031 0.00057 0.00028 -0.27754 D95 -0.42897 0.00005 -0.00216 -0.00066 -0.00285 -0.43182 D96 -1.14487 0.00000 0.00076 0.00026 0.00100 -1.14386 D97 -3.13999 0.00001 -0.00347 -0.00125 -0.00472 3.13847 D98 0.00047 0.00001 -0.00338 -0.00112 -0.00450 -0.00403 D99 -0.00014 0.00000 -0.00015 -0.00002 -0.00017 -0.00031 D100 3.14032 0.00000 -0.00006 0.00012 0.00005 3.14037 D101 3.13973 -0.00001 0.00340 0.00123 0.00463 -3.13883 D102 -0.00219 -0.00001 0.00304 0.00095 0.00399 0.00180 D103 -0.00012 0.00000 0.00007 -0.00002 0.00005 -0.00007 D104 3.14116 0.00000 -0.00030 -0.00030 -0.00059 3.14056 D105 0.00032 0.00000 0.00017 0.00004 0.00021 0.00053 D106 3.14156 0.00000 0.00005 0.00003 0.00008 -3.14155 D107 -3.14008 0.00000 0.00007 -0.00010 -0.00002 -3.14010 D108 0.00116 0.00000 -0.00004 -0.00011 -0.00016 0.00100 D109 0.00018 0.00000 0.00000 0.00003 0.00002 0.00020 D110 -3.14157 0.00000 0.00002 0.00009 0.00010 -3.14146 D111 -3.14107 0.00000 0.00038 0.00032 0.00070 -3.14038 D112 0.00036 0.00000 0.00040 0.00038 0.00078 0.00114 D113 -0.00024 0.00000 -0.00010 -0.00004 -0.00013 -0.00038 D114 3.14146 0.00000 0.00002 -0.00002 0.00000 3.14146 D115 -3.14147 0.00000 0.00002 -0.00002 0.00000 -3.14147 D116 0.00023 0.00000 0.00014 0.00000 0.00014 0.00037 D117 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D118 3.14149 0.00000 -0.00010 -0.00002 -0.00012 3.14137 D119 -3.14143 0.00000 0.00000 -0.00006 -0.00006 -3.14149 D120 0.00005 0.00000 -0.00012 -0.00008 -0.00020 -0.00014 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.290257 0.001800 NO RMS Displacement 0.060379 0.001200 NO Predicted change in Energy=-2.432109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 13:53:46 2008, MaxMem= 1009254400 cpu: 13.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.592723 -0.201901 -0.066003 2 29 0 -0.829241 0.059671 6.444596 3 29 0 2.281382 -0.288309 3.986994 4 29 0 -1.935688 0.123790 4.247167 5 29 0 0.043772 -1.339146 4.269376 6 29 0 1.194819 -1.478102 2.004694 7 29 0 -1.000098 -0.444925 2.032535 8 29 0 -1.095917 1.965127 2.663863 9 29 0 1.122058 0.969239 2.094751 10 29 0 0.355223 1.181172 4.556096 11 7 0 0.284801 -0.114881 -2.088066 12 6 0 1.330241 0.102342 -2.933091 13 6 0 -0.961083 -0.275218 -2.614101 14 6 0 1.167361 0.166085 -4.325504 15 1 0 2.305071 0.225760 -2.471073 16 6 0 -1.202954 -0.224023 -3.995785 17 1 0 -1.764901 -0.447072 -1.904961 18 6 0 -0.121104 0.000480 -4.868455 19 1 0 2.029295 0.341254 -4.961503 20 1 0 -2.212527 -0.357075 -4.371509 21 1 0 -0.277921 0.044932 -5.942615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.669205 0.000000 3 Cu 4.391562 3.979557 0.000000 4 Cu 5.010227 2.461104 4.245138 0.000000 5 Cu 4.515549 2.729547 2.488151 2.461492 0.000000 6 Cu 2.505793 5.116082 2.554553 4.170710 2.544209 7 Cu 2.645752 4.444107 3.822636 2.470498 2.625405 8 Cu 3.872942 4.242148 4.270222 2.569550 3.846399 9 Cu 2.514084 4.853457 2.550695 3.833732 3.349678 10 Cu 4.830434 2.495426 2.488642 2.542001 2.555624 11 N 2.047225 8.606851 6.397091 6.717345 6.478734 12 C 2.976020 9.623212 6.996061 7.888147 7.457106 13 C 2.985379 9.065844 7.354468 6.941618 7.037324 14 C 4.313812 10.954123 8.399116 9.117094 8.797735 15 H 2.983185 9.452019 6.478539 7.945388 7.279839 16 C 4.320663 10.450918 8.710309 8.282761 8.432716 17 H 3.000045 8.417087 7.149318 6.180917 6.495347 18 C 4.859430 11.335347 9.180105 9.295294 9.236977 19 H 5.130758 11.762212 8.974158 10.028360 9.590369 20 H 5.141098 10.912163 9.490233 8.636519 8.984445 21 H 5.945882 12.399483 10.259543 10.324053 10.310379 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426086 0.000000 8 Cu 4.187816 2.493212 0.000000 9 Cu 2.450079 2.550938 2.497018 0.000000 10 Cu 3.779724 3.293850 2.510167 2.586731 0.000000 11 N 4.408763 4.328886 5.367835 4.401395 6.769757 12 C 5.186315 5.512480 6.378253 5.106275 7.629054 13 C 5.237185 4.649898 5.735349 5.297304 7.434074 14 C 6.540299 6.745063 7.563745 6.470455 8.976235 15 H 4.916126 5.626407 6.399976 4.774833 7.354987 16 C 6.582383 6.035776 7.011044 6.627532 8.805518 17 H 5.010825 4.011085 5.209645 5.132073 6.992237 18 C 7.152485 6.970989 7.845121 7.139341 9.510158 19 H 7.248056 7.662368 8.399412 7.142000 9.700138 20 H 7.315919 6.518396 7.492390 7.395342 9.416034 21 H 8.224859 8.022750 8.855943 8.210574 10.578982 11 12 13 14 15 11 N 0.000000 12 C 1.361689 0.000000 13 C 1.361855 2.344029 0.000000 14 C 2.421566 1.403356 2.766573 0.000000 15 H 2.084279 1.085812 3.307446 2.176433 0.000000 16 C 2.421717 2.766388 1.403628 2.424725 3.851401 17 H 2.084504 3.307387 1.085604 3.851383 4.163876 18 C 2.812229 2.421242 2.421506 1.407964 3.418262 19 H 3.392338 2.158752 3.851324 1.085408 2.508313 20 H 3.392553 3.851145 2.159004 3.420447 4.935590 21 H 3.898684 3.412728 3.412948 2.172225 4.330837 16 17 18 19 20 16 C 0.000000 17 H 2.176483 0.000000 18 C 1.407961 3.418285 0.000000 19 H 3.420465 4.935568 2.179220 0.000000 20 H 1.085408 2.508451 2.179186 4.339218 0.000000 21 H 2.172135 4.330799 1.086456 2.524606 2.524417 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3048748 0.0879658 0.0811053 Leave Link 202 at Wed Jul 30 13:53:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.9123686933 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 13:54:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 13:54:26 2008, MaxMem= 1009254400 cpu: 28.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 13:54:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.10044962207 Leave Link 401 at Wed Jul 30 13:55:05 2008, MaxMem= 1009254400 cpu: 61.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.06889638302 DIIS: error= 6.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.06889638302 IErMin= 1 ErrMin= 6.43D-03 ErrMax= 6.43D-03 EMaxC= 1.00D-01 BMatC= 5.30D-03 BMatP= 5.30D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.21D-03 MaxDP=2.64D-02 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.03D-04 CP: 1.00D+00 E= -2210.07517044306 Delta-E= -0.006274060040 Rises=F Damp=T DIIS: error= 3.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07517044306 IErMin= 2 ErrMin= 3.68D-03 ErrMax= 3.68D-03 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 5.30D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.37D-04 MaxDP=1.51D-02 DE=-6.27D-03 OVMax= 6.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-04 CP: 9.99D-01 2.17D+00 E= -2210.08198584424 Delta-E= -0.006815401185 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08198584424 IErMin= 3 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: -0.789D+00 0.148D+01 0.308D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.784D+00 0.147D+01 0.312D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=3.13D-03 DE=-6.82D-03 OVMax= 2.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.66D-05 CP: 9.99D-01 2.19D+00 4.91D-01 E= -2210.08224162505 Delta-E= -0.000255780807 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08224162505 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.195D+00 0.360D+00 0.177D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.958D-02 0.990D+00 Coeff: -0.195D+00 0.360D+00 0.177D+00 0.658D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=8.39D-04 DE=-2.56D-04 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 1.00D+00 2.20D+00 4.86D-01 6.62D-01 E= -2210.08225052469 Delta-E= -0.000008899639 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08225052469 IErMin= 5 ErrMin= 9.10D-05 ErrMax= 9.10D-05 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-01 0.586D-01 0.803D-01 0.439D+00 0.456D+00 Coeff: -0.334D-01 0.586D-01 0.803D-01 0.439D+00 0.456D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.63D-04 DE=-8.90D-06 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 9.99D-01 2.20D+00 4.88D-01 7.53D-01 6.14D-01 E= -2210.08225465212 Delta-E= -0.000004127425 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08225465212 IErMin= 6 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-02-0.208D-01 0.354D-01 0.237D+00 0.364D+00 0.375D+00 Coeff: 0.986D-02-0.208D-01 0.354D-01 0.237D+00 0.364D+00 0.375D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.03D-04 DE=-4.13D-06 OVMax= 4.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 9.99D-01 2.20D+00 5.01D-01 7.58D-01 6.64D-01 CP: 5.16D-01 E= -2210.08225607505 Delta-E= -0.000001422936 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08225607505 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.236D-01 0.110D-01 0.823D-01 0.179D+00 0.258D+00 Coeff-Com: 0.481D+00 Coeff: 0.121D-01-0.236D-01 0.110D-01 0.823D-01 0.179D+00 0.258D+00 Coeff: 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=8.44D-05 DE=-1.42D-06 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 9.99D-01 2.20D+00 5.08D-01 7.64D-01 6.55D-01 CP: 5.30D-01 6.76D-01 E= -2210.08225617965 Delta-E= -0.000000104600 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08225617965 IErMin= 8 ErrMin= 5.65D-06 ErrMax= 5.65D-06 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02-0.131D-01 0.209D-02 0.214D-01 0.657D-01 0.119D+00 Coeff-Com: 0.329D+00 0.468D+00 Coeff: 0.678D-02-0.131D-01 0.209D-02 0.214D-01 0.657D-01 0.119D+00 Coeff: 0.329D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.41D-05 DE=-1.05D-07 OVMax= 6.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.99D-01 2.20D+00 5.08D-01 7.63D-01 6.66D-01 CP: 5.43D-01 6.60D-01 5.54D-01 E= -2210.08225619576 Delta-E= -0.000000016108 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08225619576 IErMin= 9 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.548D-02-0.547D-03 0.241D-02 0.177D-01 0.435D-01 Coeff-Com: 0.153D+00 0.338D+00 0.449D+00 Coeff: 0.288D-02-0.548D-02-0.547D-03 0.241D-02 0.177D-01 0.435D-01 Coeff: 0.153D+00 0.338D+00 0.449D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=1.47D-05 DE=-1.61D-08 OVMax= 3.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 9.99D-01 2.20D+00 5.07D-01 7.64D-01 6.68D-01 CP: 5.54D-01 6.67D-01 6.41D-01 6.83D-01 E= -2210.08225620001 Delta-E= -0.000000004248 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08225620001 IErMin=10 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 3.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-03-0.147D-02-0.910D-03-0.287D-02 0.506D-03 0.874D-02 Coeff-Com: 0.525D-01 0.162D+00 0.313D+00 0.469D+00 Coeff: 0.789D-03-0.147D-02-0.910D-03-0.287D-02 0.506D-03 0.874D-02 Coeff: 0.525D-01 0.162D+00 0.313D+00 0.469D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.54D-06 DE=-4.25D-09 OVMax= 1.05D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 9.99D-01 2.20D+00 5.07D-01 7.65D-01 6.69D-01 CP: 5.55D-01 6.87D-01 6.67D-01 6.84D-01 7.14D-01 E= -2210.08225620054 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08225620054 IErMin=11 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.388D-04-0.519D-03-0.256D-02-0.287D-02-0.179D-02 Coeff-Com: 0.105D-01 0.519D-01 0.140D+00 0.333D+00 0.473D+00 Coeff: 0.325D-04-0.388D-04-0.519D-03-0.256D-02-0.287D-02-0.179D-02 Coeff: 0.105D-01 0.519D-01 0.140D+00 0.333D+00 0.473D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.63D-06 DE=-5.28D-10 OVMax= 8.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 9.99D-01 2.20D+00 5.07D-01 7.64D-01 6.69D-01 CP: 5.54D-01 6.93D-01 6.74D-01 6.98D-01 7.84D-01 CP: 6.76D-01 E= -2210.08225620062 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08225620062 IErMin=12 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.409D-03-0.113D-03-0.108D-02-0.229D-02-0.336D-02 Coeff-Com: -0.760D-02-0.832D-02 0.155D-01 0.106D+00 0.354D+00 0.547D+00 Coeff: -0.210D-03 0.409D-03-0.113D-03-0.108D-02-0.229D-02-0.336D-02 Coeff: -0.760D-02-0.832D-02 0.155D-01 0.106D+00 0.354D+00 0.547D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.26D-06 DE=-8.19D-11 OVMax= 4.88D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 9.99D-01 2.20D+00 5.07D-01 7.64D-01 6.69D-01 CP: 5.55D-01 6.92D-01 6.77D-01 7.15D-01 8.03D-01 CP: 8.10D-01 6.76D-01 E= -2210.08225620058 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08225620062 IErMin=13 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.295D-03-0.283D-04-0.514D-03-0.130D-02-0.199D-02 Coeff-Com: -0.633D-02-0.121D-01-0.586D-02 0.393D-01 0.209D+00 0.418D+00 Coeff-Com: 0.362D+00 Coeff: -0.153D-03 0.295D-03-0.283D-04-0.514D-03-0.130D-02-0.199D-02 Coeff: -0.633D-02-0.121D-01-0.586D-02 0.393D-01 0.209D+00 0.418D+00 Coeff: 0.362D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=5.29D-07 DE= 4.27D-11 OVMax= 1.60D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 9.99D-01 2.20D+00 5.07D-01 7.64D-01 6.69D-01 CP: 5.55D-01 6.91D-01 6.78D-01 7.21D-01 8.16D-01 CP: 8.01D-01 7.27D-01 6.54D-01 E= -2210.08225620064 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08225620064 IErMin=14 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 4.39D-13 BMatP= 8.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.786D-04 0.442D-05-0.544D-04-0.246D-03-0.439D-03 Coeff-Com: -0.194D-02-0.510D-02-0.692D-02-0.312D-03 0.395D-01 0.124D+00 Coeff-Com: 0.208D+00 0.644D+00 Coeff: -0.411D-04 0.786D-04 0.442D-05-0.544D-04-0.246D-03-0.439D-03 Coeff: -0.194D-02-0.510D-02-0.692D-02-0.312D-03 0.395D-01 0.124D+00 Coeff: 0.208D+00 0.644D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=1.81D-07 DE=-6.09D-11 OVMax= 1.20D-06 SCF Done: E(RB+HF-LYP) = -2210.08225620 A.U. after 14 cycles Convg = 0.9362D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052631366D+03 PE=-1.266558411509D+04 EE= 5.293536858834D+03 Leave Link 502 at Wed Jul 30 14:04:20 2008, MaxMem= 1009254400 cpu: 2164.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 14:04:41 2008, MaxMem= 1009254400 cpu: 38.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 14:04:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 14:07:23 2008, MaxMem= 1009254400 cpu: 560.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.82996880D-02 8.60776431D-04-3.96618520D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000130355 -0.000422784 0.000159584 2 29 0.000025520 -0.000115558 -0.000055294 3 29 0.000490651 0.000150856 -0.000158790 4 29 0.000387000 0.000509389 0.000329085 5 29 -0.000553910 -0.000285872 0.000120795 6 29 -0.000173971 0.000040444 -0.000344462 7 29 0.000375959 -0.000083528 -0.000055445 8 29 0.000017884 -0.000117921 -0.000229843 9 29 -0.000177936 0.000325623 0.000228666 10 29 -0.000539735 -0.000112791 0.000040449 11 7 0.000060921 0.000143847 -0.000170184 12 6 -0.000131793 0.000041182 0.000081749 13 6 0.000064022 -0.000048235 0.000130073 14 6 -0.000000009 0.000013936 -0.000059168 15 1 0.000022631 -0.000008437 -0.000011746 16 6 0.000011244 -0.000001190 -0.000032730 17 1 -0.000012173 -0.000014662 -0.000003355 18 6 0.000006217 -0.000020794 0.000057133 19 1 0.000005241 -0.000000675 -0.000008928 20 1 -0.000003984 0.000007359 -0.000004448 21 1 -0.000004135 -0.000000188 -0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553910 RMS 0.000196189 Leave Link 716 at Wed Jul 30 14:07:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270290 RMS 0.000055072 Search for a local minimum. Step number 97 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 95 96 97 Trust test= 1.02D+00 RLast= 3.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00094 0.00156 0.00199 0.00413 Eigenvalues --- 0.00647 0.00806 0.00894 0.00955 0.01305 Eigenvalues --- 0.01633 0.02058 0.02065 0.02098 0.02115 Eigenvalues --- 0.02141 0.02177 0.02196 0.02210 0.02386 Eigenvalues --- 0.02954 0.03137 0.03242 0.04209 0.05519 Eigenvalues --- 0.06563 0.07228 0.07613 0.08472 0.08719 Eigenvalues --- 0.09063 0.09531 0.09804 0.10941 0.11227 Eigenvalues --- 0.11495 0.12805 0.15996 0.16001 0.16004 Eigenvalues --- 0.16126 0.16659 0.22008 0.22153 0.24103 Eigenvalues --- 0.25781 0.33180 0.33627 0.33966 0.33969 Eigenvalues --- 0.36398 0.41048 0.43979 0.45434 0.45919 Eigenvalues --- 0.54592 0.627761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.69605372D-06. Quartic linear search produced a step of -0.16618. Iteration 1 RMS(Cart)= 0.00338468 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73526 -0.00018 -0.00128 0.00095 -0.00034 4.73492 R2 4.99975 -0.00008 0.00049 -0.00131 -0.00082 4.99893 R3 7.31880 0.00001 -0.00225 0.00200 -0.00025 7.31855 R4 4.75093 0.00006 0.00075 -0.00076 -0.00001 4.75092 R5 3.86869 0.00004 0.00001 0.00008 0.00009 3.86878 R6 7.52027 0.00009 0.00065 0.00164 0.00228 7.52256 R7 4.65081 -0.00011 -0.00068 0.00177 0.00108 4.65190 R8 5.15810 -0.00003 0.00101 0.00537 0.00638 5.16447 R9 4.71567 -0.00004 -0.00012 -0.00128 -0.00141 4.71426 R10 4.70192 0.00023 0.00092 0.00071 0.00164 4.70356 R11 4.82741 0.00010 0.00047 0.00163 0.00210 4.82951 R12 4.82011 -0.00001 -0.00145 0.00056 -0.00089 4.81923 R13 4.70285 0.00015 0.00038 -0.00134 -0.00095 4.70190 R14 4.65154 -0.00003 0.00026 0.00043 0.00069 4.65223 R15 4.66856 0.00014 0.00064 0.00063 0.00126 4.66983 R16 4.85575 -0.00004 -0.00031 -0.00166 -0.00197 4.85377 R17 4.80369 -0.00027 -0.00218 0.00063 -0.00155 4.80214 R18 4.80786 0.00014 0.00140 -0.00113 0.00026 4.80812 R19 4.96130 -0.00001 -0.00219 0.00198 -0.00020 4.96110 R20 4.58464 -0.00014 -0.00049 0.00212 0.00164 4.58628 R21 4.62998 0.00011 0.00018 -0.00064 -0.00046 4.62952 R22 4.71149 -0.00002 -0.00011 -0.00007 -0.00018 4.71131 R23 4.71868 -0.00012 -0.00116 0.00233 0.00117 4.71985 R24 4.74353 -0.00001 0.00132 0.00056 0.00188 4.74541 R25 4.88821 0.00000 -0.00035 -0.00007 -0.00042 4.88780 R26 2.57322 -0.00008 -0.00002 -0.00009 -0.00010 2.57311 R27 2.57353 -0.00007 -0.00001 0.00003 0.00003 2.57356 R28 2.65196 0.00005 0.00001 0.00007 0.00007 2.65203 R29 2.05189 0.00001 -0.00001 0.00003 0.00002 2.05191 R30 2.65247 0.00001 0.00000 -0.00003 -0.00003 2.65245 R31 2.05149 0.00001 -0.00001 0.00003 0.00002 2.05152 R32 2.66067 -0.00002 0.00001 -0.00004 -0.00003 2.66063 R33 2.05112 0.00001 0.00000 0.00001 0.00002 2.05114 R34 2.66066 -0.00003 0.00000 -0.00001 -0.00001 2.66065 R35 2.05112 0.00001 0.00000 0.00001 0.00001 2.05114 R36 2.05310 0.00001 0.00000 0.00002 0.00002 2.05312 A1 1.37685 0.00001 0.00042 0.00004 0.00046 1.37731 A2 2.63416 0.00003 0.00241 0.00144 0.00384 2.63801 A3 1.03310 -0.00002 0.00000 0.00003 0.00004 1.03314 A4 2.34169 0.00000 -0.00049 -0.00179 -0.00227 2.33943 A5 2.22286 -0.00004 -0.00258 -0.00188 -0.00446 2.21840 A6 2.60757 -0.00006 -0.00227 -0.00071 -0.00298 2.60458 A7 1.37178 -0.00001 -0.00023 -0.00028 -0.00051 1.37127 A8 1.01856 0.00003 0.00005 -0.00071 -0.00067 1.01790 A9 1.75938 -0.00002 0.00032 0.00024 0.00056 1.75995 A10 1.63059 -0.00002 0.00000 -0.00035 -0.00035 1.63024 A11 1.45420 0.00000 0.00002 -0.00065 -0.00063 1.45357 A12 1.07854 -0.00002 0.00001 -0.00007 -0.00006 1.07847 A13 1.69437 -0.00002 0.00029 -0.00025 0.00005 1.69442 A14 2.24482 0.00000 -0.00012 0.00100 0.00089 2.24571 A15 2.00634 0.00009 0.00116 -0.00101 0.00015 2.00649 A16 1.74024 0.00005 0.00008 0.00027 0.00035 1.74060 A17 1.07172 0.00007 0.00043 -0.00028 0.00015 1.07187 A18 1.43377 0.00001 0.00027 0.00010 0.00037 1.43413 A19 2.65099 -0.00004 -0.00022 -0.00064 -0.00086 2.65014 A20 1.95762 0.00002 0.00024 -0.00069 -0.00045 1.95718 A21 2.06141 -0.00008 -0.00072 -0.00006 -0.00078 2.06063 A22 1.68809 -0.00007 -0.00010 0.00039 0.00030 1.68839 A23 1.96953 -0.00002 0.00021 0.00027 0.00048 1.97001 A24 2.10162 -0.00002 -0.00007 -0.00022 -0.00029 2.10133 A25 2.21311 0.00002 -0.00031 -0.00033 -0.00064 2.21247 A26 1.74931 -0.00002 -0.00043 0.00014 -0.00029 1.74902 A27 1.46992 -0.00001 -0.00040 -0.00008 -0.00047 1.46944 A28 1.10103 -0.00002 0.00019 -0.00042 -0.00023 1.10081 A29 2.73348 -0.00001 -0.00077 0.00010 -0.00067 2.73281 A30 2.05748 0.00004 0.00035 -0.00056 -0.00022 2.05727 A31 2.03862 0.00002 0.00075 -0.00092 -0.00017 2.03845 A32 1.69994 0.00004 0.00061 -0.00050 0.00011 1.70005 A33 2.03681 0.00005 -0.00002 0.00018 0.00016 2.03697 A34 1.74757 0.00002 0.00067 -0.00033 0.00034 1.74791 A35 1.67552 0.00001 0.00036 -0.00061 -0.00025 1.67527 A36 1.71624 0.00000 0.00002 -0.00034 -0.00032 1.71592 A37 1.07313 -0.00001 0.00031 -0.00051 -0.00020 1.07293 A38 1.43717 -0.00001 -0.00025 0.00024 -0.00001 1.43716 A39 2.09859 -0.00006 -0.00010 0.00079 0.00069 2.09927 A40 2.48741 -0.00001 -0.00008 0.00035 0.00026 2.48767 A41 2.01670 0.00005 0.00072 -0.00034 0.00039 2.01709 A42 2.01877 0.00000 0.00011 0.00030 0.00041 2.01918 A43 1.69675 0.00002 0.00054 0.00000 0.00054 1.69728 A44 2.02244 0.00006 0.00044 -0.00076 -0.00032 2.02212 A45 2.53922 0.00001 0.00011 0.00114 0.00125 2.54047 A46 2.00879 0.00003 0.00031 0.00056 0.00088 2.00967 A47 2.04819 -0.00004 -0.00074 0.00092 0.00017 2.04836 A48 1.68852 0.00003 0.00026 -0.00032 -0.00006 1.68846 A49 2.09931 0.00018 0.00007 0.00147 0.00154 2.10085 A50 2.11077 -0.00021 -0.00008 -0.00147 -0.00155 2.10922 A51 2.07311 0.00003 0.00001 0.00000 0.00001 2.07311 A52 2.13397 -0.00001 0.00000 0.00001 0.00002 2.13398 A53 2.03014 0.00002 0.00000 0.00008 0.00007 2.03021 A54 2.11908 -0.00002 0.00000 -0.00009 -0.00009 2.11900 A55 2.13362 0.00000 -0.00001 0.00000 -0.00001 2.13361 A56 2.03052 0.00001 0.00000 0.00003 0.00002 2.03055 A57 2.11904 -0.00001 0.00001 -0.00003 -0.00001 2.11903 A58 2.07544 -0.00002 -0.00001 -0.00003 -0.00004 2.07540 A59 2.09041 0.00002 0.00001 0.00002 0.00003 2.09044 A60 2.11734 0.00001 0.00000 0.00001 0.00001 2.11735 A61 2.07548 -0.00001 0.00001 -0.00001 0.00000 2.07548 A62 2.09042 0.00001 0.00000 0.00000 0.00000 2.09042 A63 2.11728 0.00000 -0.00001 0.00001 0.00000 2.11728 A64 2.07476 0.00001 0.00000 0.00002 0.00002 2.07478 A65 2.10428 0.00000 0.00000 0.00001 0.00001 2.10429 A66 2.10414 -0.00001 0.00000 -0.00003 -0.00003 2.10411 D1 -0.90223 -0.00003 0.00033 0.00001 0.00033 -0.90190 D2 0.34359 0.00001 0.00018 -0.00010 0.00007 0.34367 D3 2.64365 -0.00001 0.00061 0.00250 0.00312 2.64676 D4 -2.39371 0.00003 0.00047 0.00239 0.00286 -2.39085 D5 0.27729 -0.00004 0.00160 -0.00158 0.00003 0.27733 D6 -0.98806 -0.00008 0.00001 0.00024 0.00025 -0.98781 D7 -2.25131 0.00006 0.00501 0.00003 0.00504 -2.24627 D8 2.76652 0.00002 0.00342 0.00185 0.00526 2.77178 D9 -0.66231 0.00005 0.00041 -0.00006 0.00035 -0.66195 D10 0.39492 0.00000 -0.00017 0.00015 -0.00003 0.39490 D11 2.23642 0.00006 0.00179 -0.00050 0.00130 2.23772 D12 -2.98954 0.00001 0.00121 -0.00030 0.00092 -2.98861 D13 1.43270 0.00004 -0.00024 0.00090 0.00066 1.43337 D14 0.11397 0.00005 -0.00059 0.00048 -0.00010 0.11387 D15 -2.65429 -0.00002 -0.00225 -0.00300 -0.00527 -2.65955 D16 2.31016 -0.00001 -0.00259 -0.00343 -0.00603 2.30413 D17 -1.49656 -0.00005 0.02176 -0.02203 -0.00027 -1.49683 D18 1.64216 -0.00005 0.02254 -0.02194 0.00060 1.64276 D19 3.06780 -0.00008 0.01981 -0.02167 -0.00185 3.06595 D20 -0.07666 -0.00008 0.02058 -0.02157 -0.00099 -0.07765 D21 2.15211 -0.00004 0.02111 -0.01959 0.00151 2.15362 D22 -0.99235 -0.00004 0.02188 -0.01949 0.00237 -0.98998 D23 1.25469 0.00005 0.02390 -0.01720 0.00672 1.26141 D24 -1.88977 0.00005 0.02467 -0.01710 0.00758 -1.88219 D25 -0.52153 -0.00005 -0.00050 0.00108 0.00058 -0.52095 D26 0.48042 -0.00004 -0.00036 0.00059 0.00023 0.48066 D27 0.22641 0.00007 0.00129 -0.00168 -0.00039 0.22602 D28 -0.98695 0.00004 0.00060 -0.00136 -0.00076 -0.98771 D29 0.00116 0.00005 0.00070 -0.00011 0.00060 0.00175 D30 -1.02211 0.00008 0.00010 -0.00004 0.00005 -1.02206 D31 1.53576 -0.00003 -0.00065 0.00113 0.00047 1.53623 D32 0.28565 -0.00006 -0.00059 0.00125 0.00066 0.28631 D33 -0.79992 0.00001 -0.00030 -0.00077 -0.00107 -0.80099 D34 0.19815 0.00003 0.00026 -0.00070 -0.00045 0.19770 D35 0.27265 -0.00001 -0.00025 -0.00034 -0.00058 0.27206 D36 1.27071 0.00001 0.00031 -0.00028 0.00004 1.27075 D37 1.78863 0.00004 -0.00032 -0.00076 -0.00108 1.78755 D38 0.62348 0.00003 -0.00051 0.00001 -0.00050 0.62298 D39 1.13647 0.00006 -0.00022 -0.00005 -0.00027 1.13619 D40 -0.02868 0.00004 -0.00042 0.00073 0.00031 -0.02837 D41 -2.02302 -0.00003 -0.00012 -0.00069 -0.00081 -2.02383 D42 0.10448 -0.00001 -0.00046 0.00010 -0.00036 0.10413 D43 -1.29948 -0.00003 0.00002 0.00018 0.00021 -1.29928 D44 0.82802 -0.00001 -0.00031 0.00098 0.00066 0.82868 D45 -0.25678 -0.00002 -0.00004 0.00025 0.00021 -0.25657 D46 -1.46162 -0.00005 0.00002 0.00040 0.00043 -1.46119 D47 0.63475 -0.00002 -0.00005 -0.00033 -0.00037 0.63438 D48 -0.57009 -0.00005 0.00002 -0.00017 -0.00016 -0.57024 D49 0.53947 0.00005 0.00123 0.00030 0.00154 0.54100 D50 -0.65082 0.00011 0.00153 -0.00033 0.00120 -0.64962 D51 -0.26779 0.00000 0.00016 0.00041 0.00057 -0.26722 D52 -1.45808 0.00005 0.00045 -0.00021 0.00023 -1.45785 D53 -1.12770 -0.00007 -0.00293 0.00377 0.00084 -1.12686 D54 0.15472 -0.00007 -0.00196 0.00216 0.00020 0.15492 D55 -0.41994 0.00000 -0.00187 0.00173 -0.00014 -0.42009 D56 0.86248 0.00001 -0.00090 0.00012 -0.00078 0.86170 D57 1.96714 -0.00005 -0.00067 0.00129 0.00061 1.96775 D58 1.26814 -0.00006 -0.00118 0.00173 0.00055 1.26870 D59 0.75528 -0.00009 -0.00107 -0.00001 -0.00108 0.75421 D60 0.05629 -0.00009 -0.00158 0.00044 -0.00114 0.05515 D61 0.26061 0.00002 0.00002 -0.00021 -0.00019 0.26042 D62 1.31301 0.00001 -0.00029 -0.00010 -0.00039 1.31263 D63 -0.87347 0.00004 0.00089 -0.00053 0.00035 -0.87312 D64 0.17893 0.00003 0.00058 -0.00043 0.00015 0.17909 D65 -0.98777 -0.00003 -0.00086 -0.00016 -0.00103 -0.98879 D66 -0.17179 -0.00002 -0.00055 -0.00033 -0.00088 -0.17266 D67 0.07258 -0.00008 -0.00102 0.00001 -0.00101 0.07157 D68 0.88856 -0.00007 -0.00071 -0.00015 -0.00086 0.88770 D69 2.39552 -0.00001 -0.00045 -0.00042 -0.00087 2.39465 D70 0.59988 -0.00007 0.00004 -0.00110 -0.00107 0.59882 D71 0.59907 0.00004 -0.00017 0.00063 0.00045 0.59953 D72 -1.19657 -0.00002 0.00031 -0.00005 0.00026 -1.19631 D73 -0.60627 0.00000 0.00122 -0.00067 0.00055 -0.60572 D74 0.63046 0.00000 0.00131 -0.00151 -0.00020 0.63027 D75 -1.48271 0.00004 0.00132 -0.00028 0.00104 -1.48168 D76 -0.24598 0.00004 0.00141 -0.00111 0.00029 -0.24569 D77 -0.86319 -0.00003 -0.00078 0.00056 -0.00022 -0.86341 D78 0.16927 -0.00001 0.00002 0.00039 0.00040 0.16967 D79 0.24339 -0.00004 -0.00132 0.00099 -0.00033 0.24306 D80 1.27585 -0.00002 -0.00053 0.00082 0.00029 1.27614 D81 1.29969 0.00004 -0.00026 -0.00018 -0.00044 1.29925 D82 0.20955 0.00002 -0.00031 0.00045 0.00014 0.20969 D83 0.24490 -0.00003 -0.00135 0.00097 -0.00038 0.24452 D84 -0.84524 -0.00005 -0.00140 0.00160 0.00020 -0.84504 D85 -0.62417 0.00006 0.00121 -0.00114 0.00007 -0.62410 D86 0.57948 0.00009 0.00182 -0.00068 0.00113 0.58061 D87 -1.44392 0.00001 0.00073 -0.00156 -0.00083 -1.44475 D88 -0.24027 0.00005 0.00134 -0.00111 0.00023 -0.24004 D89 -2.08910 0.00003 0.00022 -0.00201 -0.00180 -2.09090 D90 0.11913 0.00005 0.00016 0.00010 0.00026 0.11939 D91 -1.38308 0.00001 0.00051 -0.00238 -0.00187 -1.38494 D92 0.82516 0.00002 0.00045 -0.00027 0.00019 0.82534 D93 0.43451 -0.00001 0.00059 -0.00128 -0.00069 0.43382 D94 -0.27754 -0.00008 -0.00005 -0.00005 -0.00010 -0.27763 D95 -0.43182 0.00007 0.00047 -0.00173 -0.00125 -0.43307 D96 -1.14386 0.00000 -0.00017 -0.00050 -0.00066 -1.14453 D97 3.13847 0.00001 0.00078 0.00008 0.00086 3.13934 D98 -0.00403 0.00001 0.00075 0.00021 0.00096 -0.00307 D99 -0.00031 0.00000 0.00003 -0.00001 0.00002 -0.00029 D100 3.14037 0.00001 -0.00001 0.00012 0.00012 3.14049 D101 -3.13883 -0.00001 -0.00077 -0.00012 -0.00089 -3.13972 D102 0.00180 -0.00001 -0.00066 -0.00016 -0.00082 0.00098 D103 -0.00007 0.00000 -0.00001 -0.00003 -0.00004 -0.00010 D104 3.14056 0.00000 0.00010 -0.00007 0.00003 3.14059 D105 0.00053 0.00000 -0.00004 0.00000 -0.00004 0.00050 D106 -3.14155 0.00000 -0.00001 0.00003 0.00002 -3.14154 D107 -3.14010 -0.00001 0.00000 -0.00014 -0.00014 -3.14024 D108 0.00100 0.00000 0.00003 -0.00011 -0.00009 0.00091 D109 0.00020 0.00000 0.00000 0.00007 0.00007 0.00027 D110 -3.14146 0.00001 -0.00002 0.00015 0.00014 -3.14133 D111 -3.14038 0.00000 -0.00012 0.00012 0.00000 -3.14038 D112 0.00114 0.00001 -0.00013 0.00020 0.00007 0.00121 D113 -0.00038 0.00000 0.00002 0.00005 0.00007 -0.00031 D114 3.14146 0.00000 0.00000 -0.00004 -0.00004 3.14142 D115 -3.14147 0.00000 0.00000 0.00002 0.00002 -3.14145 D116 0.00037 0.00000 -0.00002 -0.00007 -0.00010 0.00027 D117 0.00003 0.00000 0.00000 -0.00008 -0.00009 -0.00006 D118 3.14137 0.00000 0.00002 0.00001 0.00003 3.14140 D119 -3.14149 -0.00001 0.00001 -0.00016 -0.00015 3.14154 D120 -0.00014 0.00000 0.00003 -0.00007 -0.00004 -0.00018 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013200 0.001800 NO RMS Displacement 0.003394 0.001200 NO Predicted change in Energy=-1.976305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 14:07:50 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.598317 -0.208113 -0.065893 2 29 0 -0.835009 0.066254 6.442913 3 29 0 2.280856 -0.284158 3.990343 4 29 0 -1.937269 0.122748 4.242529 5 29 0 0.043659 -1.338728 4.269706 6 29 0 1.199493 -1.480083 2.007456 7 29 0 -0.997773 -0.449729 2.029775 8 29 0 -1.098624 1.961121 2.656878 9 29 0 1.122424 0.967011 2.093963 10 29 0 0.351395 1.182437 4.553464 11 7 0 0.288814 -0.117646 -2.087612 12 6 0 1.332396 0.099930 -2.934750 13 6 0 -0.958585 -0.275364 -2.610877 14 6 0 1.166174 0.166679 -4.326666 15 1 0 2.308579 0.221096 -2.474971 16 6 0 -1.203805 -0.221070 -3.991838 17 1 0 -1.760892 -0.447588 -1.900099 18 6 0 -0.123827 0.003761 -4.866728 19 1 0 2.026761 0.342010 -4.964459 20 1 0 -2.214496 -0.351974 -4.365323 21 1 0 -0.283279 0.050601 -5.940409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670401 0.000000 3 Cu 4.392012 3.980766 0.000000 4 Cu 5.010107 2.461678 4.245203 0.000000 5 Cu 4.514793 2.732921 2.489018 2.461855 0.000000 6 Cu 2.505612 5.118949 2.555665 4.171799 2.544349 7 Cu 2.645318 4.446180 3.823696 2.471167 2.625299 8 Cu 3.872811 4.241942 4.270865 2.568507 3.846431 9 Cu 2.514077 4.853480 2.550224 3.832863 3.348734 10 Cu 4.830430 2.494681 2.488137 2.541181 2.555678 11 N 2.047272 8.606198 6.398241 6.714456 6.478166 12 C 2.977265 9.624933 7.000287 7.886987 7.458872 13 C 2.984194 9.061075 7.353242 6.934370 7.034036 14 C 4.314756 10.954389 8.403476 9.113967 8.799085 15 H 2.985444 9.456995 6.485086 7.947434 7.283789 16 C 4.319821 10.445218 8.709883 8.274115 8.429617 17 H 2.997920 8.409943 7.145610 6.171570 6.489763 18 C 4.859465 11.332151 9.182217 9.288772 9.236057 19 H 5.132157 11.764093 8.980263 10.026477 9.593090 20 H 5.139816 10.903938 9.488411 8.625389 8.979793 21 H 5.945930 12.395616 10.261905 10.316643 10.309393 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.426954 0.000000 8 Cu 4.188672 2.493116 0.000000 9 Cu 2.449835 2.550785 2.497635 0.000000 10 Cu 3.780270 3.294423 2.511163 2.586510 0.000000 11 N 4.410799 4.326484 5.362503 4.399654 6.767423 12 C 5.190328 5.511654 6.374966 5.107237 7.629386 13 C 5.238096 4.644092 5.724571 5.292411 7.427584 14 C 6.544771 6.742920 7.557726 6.470466 8.975095 15 H 4.920998 5.628029 6.400984 4.778966 7.358915 16 C 6.584260 6.029474 6.998460 6.622677 8.798332 17 H 5.009881 4.003282 5.196779 5.125147 6.983352 18 C 7.155932 6.966433 7.834930 7.136681 9.505531 19 H 7.253412 7.661199 8.394899 7.143513 9.700722 20 H 7.317121 6.510549 7.477091 7.388987 9.406538 21 H 8.228618 8.017772 8.844672 8.207737 10.573799 11 12 13 14 15 11 N 0.000000 12 C 1.361634 0.000000 13 C 1.361869 2.344000 0.000000 14 C 2.421562 1.403394 2.766575 0.000000 15 H 2.084285 1.085823 3.307463 2.176425 0.000000 16 C 2.421711 2.766368 1.403614 2.424719 3.851395 17 H 2.084543 3.307372 1.085616 3.851398 4.163918 18 C 2.812205 2.421234 2.421486 1.407946 3.418236 19 H 3.392343 2.158810 3.851336 1.085417 2.508305 20 H 3.392557 3.851130 2.158995 3.420443 4.935590 21 H 3.898672 3.412745 3.412928 2.172224 4.330827 16 17 18 19 20 16 C 0.000000 17 H 2.176471 0.000000 18 C 1.407954 3.418272 0.000000 19 H 3.420469 4.935593 2.179218 0.000000 20 H 1.085414 2.508431 2.179186 4.339221 0.000000 21 H 2.172119 4.330778 1.086467 2.524615 2.524394 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3046651 0.0880164 0.0811166 Leave Link 202 at Wed Jul 30 14:08:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.8768298338 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 14:08:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 14:08:29 2008, MaxMem= 1009254400 cpu: 21.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 14:08:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 14:08:55 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08222723139 DIIS: error= 3.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08222723139 IErMin= 1 ErrMin= 3.54D-04 ErrMax= 3.54D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.13D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.33D-05 CP: 1.00D+00 E= -2210.08225874716 Delta-E= -0.000031515760 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08225874716 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.102D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=4.56D-04 DE=-3.15D-05 OVMax= 3.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.07D+00 E= -2210.08225766024 Delta-E= 0.000001086911 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08225874716 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.752D+00 0.288D+00 Coeff: -0.403D-01 0.752D+00 0.288D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=3.67D-04 DE= 1.09D-06 OVMax= 2.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 1.08D+00 3.42D-01 E= -2210.08225942449 Delta-E= -0.000001764243 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08225942449 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.248D+00 0.146D+00 0.622D+00 Coeff: -0.161D-01 0.248D+00 0.146D+00 0.622D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=6.41D-05 DE=-1.76D-06 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.08D+00 4.10D-01 6.94D-01 E= -2210.08225945198 Delta-E= -0.000000027497 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08225945198 IErMin= 5 ErrMin= 9.97D-06 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.347D-01 0.470D-01 0.480D+00 0.442D+00 Coeff: -0.381D-02 0.347D-01 0.470D-01 0.480D+00 0.442D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.48D-05 DE=-2.75D-08 OVMax= 7.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.83D-07 CP: 1.00D+00 1.09D+00 4.09D-01 7.90D-01 6.12D-01 E= -2210.08225947643 Delta-E= -0.000000024449 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08225947643 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-04-0.181D-01 0.948D-02 0.268D+00 0.332D+00 0.409D+00 Coeff: -0.500D-04-0.181D-01 0.948D-02 0.268D+00 0.332D+00 0.409D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=1.59D-05 DE=-2.44D-08 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 1.09D+00 4.06D-01 8.36D-01 6.72D-01 CP: 6.24D-01 E= -2210.08225948034 Delta-E= -0.000000003909 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08225948034 IErMin= 7 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.183D-01-0.331D-03 0.108D+00 0.161D+00 0.262D+00 Coeff-Com: 0.487D+00 Coeff: 0.551D-03-0.183D-01-0.331D-03 0.108D+00 0.161D+00 0.262D+00 Coeff: 0.487D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.45D-06 DE=-3.91D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.09D+00 4.10D-01 8.54D-01 6.84D-01 CP: 6.11D-01 8.84D-01 E= -2210.08225948079 Delta-E= -0.000000000450 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08225948079 IErMin= 8 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.904D-02-0.230D-02 0.115D-01 0.305D-01 0.869D-01 Coeff-Com: 0.318D+00 0.564D+00 Coeff: 0.426D-03-0.904D-02-0.230D-02 0.115D-01 0.305D-01 0.869D-01 Coeff: 0.318D+00 0.564D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.30D-06 DE=-4.50D-10 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.90D-08 CP: 1.00D+00 1.09D+00 4.13D-01 8.57D-01 6.92D-01 CP: 6.37D-01 1.00D+00 9.09D-01 E= -2210.08225948086 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08225948086 IErMin= 9 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 7.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.175D-02-0.120D-02-0.129D-01-0.141D-01 0.151D-02 Coeff-Com: 0.799D-01 0.388D+00 0.561D+00 Coeff: 0.145D-03-0.175D-02-0.120D-02-0.129D-01-0.141D-01 0.151D-02 Coeff: 0.799D-01 0.388D+00 0.561D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.03D-06 DE=-6.73D-11 OVMax= 8.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.09D+00 4.13D-01 8.58D-01 6.98D-01 CP: 6.70D-01 1.02D+00 1.06D+00 7.43D-01 E= -2210.08225948090 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08225948090 IErMin=10 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04 0.409D-03-0.388D-03-0.100D-01-0.135D-01-0.164D-01 Coeff-Com: -0.161D-02 0.140D+00 0.373D+00 0.529D+00 Coeff: 0.230D-04 0.409D-03-0.388D-03-0.100D-01-0.135D-01-0.164D-01 Coeff: -0.161D-02 0.140D+00 0.373D+00 0.529D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.68D-07 DE=-4.37D-11 OVMax= 3.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.09D+00 4.13D-01 8.59D-01 7.01D-01 CP: 6.69D-01 1.06D+00 1.11D+00 8.37D-01 7.91D-01 E= -2210.08225948092 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08225948092 IErMin=11 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 3.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.899D-03 0.392D-04-0.462D-02-0.755D-02-0.156D-01 Coeff-Com: -0.256D-01 0.394D-02 0.162D+00 0.437D+00 0.449D+00 Coeff: -0.236D-04 0.899D-03 0.392D-04-0.462D-02-0.755D-02-0.156D-01 Coeff: -0.256D-01 0.394D-02 0.162D+00 0.437D+00 0.449D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.91D-07 DE=-1.27D-11 OVMax= 1.73D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.09D+00 4.13D-01 8.60D-01 7.02D-01 CP: 6.68D-01 1.07D+00 1.13D+00 8.76D-01 8.82D-01 CP: 6.19D-01 E= -2210.08225948091 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08225948092 IErMin=12 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.606D-03 0.106D-03-0.134D-02-0.305D-02-0.828D-02 Coeff-Com: -0.204D-01-0.277D-01 0.466D-01 0.220D+00 0.325D+00 0.468D+00 Coeff: -0.230D-04 0.606D-03 0.106D-03-0.134D-02-0.305D-02-0.828D-02 Coeff: -0.204D-01-0.277D-01 0.466D-01 0.220D+00 0.325D+00 0.468D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.12D-07 DE= 3.64D-12 OVMax= 7.23D-07 SCF Done: E(RB+HF-LYP) = -2210.08225948 A.U. after 12 cycles Convg = 0.5362D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521053656464D+03 PE=-1.266551438430D+04 EE= 5.293501638521D+03 Leave Link 502 at Wed Jul 30 14:16:53 2008, MaxMem= 1009254400 cpu: 1836.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 14:17:17 2008, MaxMem= 1009254400 cpu: 40.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 14:17:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 14:20:01 2008, MaxMem= 1009254400 cpu: 567.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.86971598D-02 1.61919397D-03-3.96491158D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000150389 -0.000403582 0.000139360 2 29 0.000004294 -0.000132825 -0.000112496 3 29 0.000454932 0.000110177 -0.000176727 4 29 0.000402628 0.000463274 0.000356630 5 29 -0.000536057 -0.000249904 0.000119512 6 29 -0.000219291 0.000067567 -0.000339343 7 29 0.000408664 -0.000118540 0.000000909 8 29 0.000080840 -0.000116373 -0.000228493 9 29 -0.000191031 0.000359584 0.000250811 10 29 -0.000549057 -0.000071025 0.000019272 11 7 0.000010115 0.000112853 -0.000144709 12 6 -0.000084856 0.000039993 0.000070230 13 6 0.000055506 -0.000040717 0.000107212 14 6 0.000004836 0.000006159 -0.000038747 15 1 0.000010648 -0.000003334 -0.000008436 16 6 -0.000001753 -0.000003678 -0.000026219 17 1 -0.000003963 -0.000011960 -0.000006516 18 6 0.000002287 -0.000006380 0.000030681 19 1 0.000000759 -0.000001539 -0.000002332 20 1 0.000001013 0.000002404 -0.000004154 21 1 -0.000000903 -0.000002154 -0.000006443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549057 RMS 0.000194275 Leave Link 716 at Wed Jul 30 14:20:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266063 RMS 0.000052999 Search for a local minimum. Step number 98 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 95 96 97 98 Trust test= 1.66D+00 RLast= 2.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00101 0.00154 0.00219 0.00337 Eigenvalues --- 0.00648 0.00814 0.00894 0.00946 0.01315 Eigenvalues --- 0.01560 0.02018 0.02059 0.02065 0.02099 Eigenvalues --- 0.02115 0.02142 0.02178 0.02210 0.02380 Eigenvalues --- 0.02930 0.03138 0.03387 0.04178 0.05591 Eigenvalues --- 0.06434 0.07267 0.07536 0.08167 0.08659 Eigenvalues --- 0.09158 0.09533 0.09794 0.10930 0.11192 Eigenvalues --- 0.11509 0.12195 0.13449 0.16001 0.16004 Eigenvalues --- 0.16007 0.16134 0.17089 0.22024 0.22454 Eigenvalues --- 0.24519 0.33179 0.33627 0.33962 0.33969 Eigenvalues --- 0.36413 0.41039 0.43919 0.45420 0.45918 Eigenvalues --- 0.54588 0.621501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21371215D-05. Quartic linear search produced a step of 1.98718. Iteration 1 RMS(Cart)= 0.05211888 RMS(Int)= 0.00186112 Iteration 2 RMS(Cart)= 0.00162652 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73492 -0.00019 -0.00068 0.00510 0.00445 4.73937 R2 4.99893 -0.00007 -0.00163 -0.00349 -0.00511 4.99381 R3 7.31855 0.00001 -0.00049 0.01367 0.01317 7.33172 R4 4.75092 0.00007 -0.00003 -0.00502 -0.00505 4.74587 R5 3.86878 0.00004 0.00018 0.00018 0.00036 3.86915 R6 7.52256 0.00008 0.00454 -0.00841 -0.00388 7.51868 R7 4.65190 -0.00014 0.00216 0.00370 0.00587 4.65776 R8 5.16447 -0.00005 0.01267 -0.00827 0.00440 5.16887 R9 4.71426 -0.00003 -0.00280 -0.00062 -0.00341 4.71085 R10 4.70356 0.00021 0.00326 0.00053 0.00380 4.70736 R11 4.82951 0.00008 0.00418 -0.00144 0.00274 4.83225 R12 4.81923 -0.00002 -0.00177 0.00684 0.00508 4.82431 R13 4.70190 0.00015 -0.00190 -0.00312 -0.00501 4.69688 R14 4.65223 -0.00004 0.00137 -0.00088 0.00049 4.65272 R15 4.66983 0.00013 0.00251 0.00087 0.00339 4.67321 R16 4.85377 -0.00002 -0.00392 -0.00124 -0.00516 4.84861 R17 4.80214 -0.00027 -0.00308 0.00509 0.00201 4.80415 R18 4.80812 0.00013 0.00052 -0.00692 -0.00640 4.80172 R19 4.96110 -0.00004 -0.00040 0.01100 0.01057 4.97166 R20 4.58628 -0.00017 0.00326 0.00291 0.00616 4.59244 R21 4.62952 0.00011 -0.00092 -0.00089 -0.00182 4.62770 R22 4.71131 -0.00001 -0.00036 -0.00075 -0.00110 4.71021 R23 4.71985 -0.00015 0.00232 0.00964 0.01196 4.73180 R24 4.74541 -0.00004 0.00374 -0.00577 -0.00203 4.74338 R25 4.88780 -0.00001 -0.00083 0.00230 0.00148 4.88928 R26 2.57311 -0.00006 -0.00021 0.00003 -0.00018 2.57294 R27 2.57356 -0.00006 0.00005 0.00013 0.00018 2.57374 R28 2.65203 0.00003 0.00014 0.00002 0.00017 2.65220 R29 2.05191 0.00000 0.00004 0.00001 0.00005 2.05196 R30 2.65245 0.00002 -0.00005 -0.00006 -0.00011 2.65234 R31 2.05152 0.00000 0.00004 0.00003 0.00008 2.05159 R32 2.66063 -0.00001 -0.00006 -0.00001 -0.00008 2.66056 R33 2.05114 0.00000 0.00003 0.00002 0.00005 2.05119 R34 2.66065 -0.00001 -0.00003 0.00000 -0.00002 2.66062 R35 2.05114 0.00000 0.00002 0.00000 0.00003 2.05116 R36 2.05312 0.00001 0.00004 -0.00001 0.00003 2.05316 A1 1.37731 0.00001 0.00091 -0.00198 -0.00107 1.37623 A2 2.63801 0.00002 0.00764 -0.00958 -0.00196 2.63605 A3 1.03314 -0.00003 0.00007 0.00005 0.00012 1.03326 A4 2.33943 0.00001 -0.00450 -0.00159 -0.00610 2.33333 A5 2.21840 -0.00003 -0.00886 0.00881 -0.00007 2.21833 A6 2.60458 -0.00005 -0.00592 0.01007 0.00412 2.60870 A7 1.37127 -0.00001 -0.00102 0.00200 0.00098 1.37225 A8 1.01790 0.00004 -0.00132 0.00047 -0.00086 1.01704 A9 1.75995 -0.00002 0.00111 -0.00165 -0.00053 1.75941 A10 1.63024 -0.00002 -0.00070 0.00120 0.00050 1.63074 A11 1.45357 0.00000 -0.00126 -0.00013 -0.00139 1.45218 A12 1.07847 -0.00002 -0.00012 -0.00037 -0.00050 1.07798 A13 1.69442 -0.00002 0.00009 -0.00201 -0.00192 1.69250 A14 2.24571 0.00000 0.00177 -0.00085 0.00090 2.24661 A15 2.00649 0.00008 0.00030 -0.00363 -0.00334 2.00315 A16 1.74060 0.00004 0.00070 0.00080 0.00149 1.74208 A17 1.07187 0.00007 0.00029 -0.00126 -0.00097 1.07090 A18 1.43413 0.00000 0.00073 -0.00172 -0.00100 1.43313 A19 2.65014 -0.00003 -0.00170 0.00033 -0.00137 2.64876 A20 1.95718 0.00002 -0.00088 0.00010 -0.00078 1.95640 A21 2.06063 -0.00008 -0.00155 0.00140 -0.00015 2.06048 A22 1.68839 -0.00008 0.00059 -0.00055 0.00004 1.68842 A23 1.97001 -0.00001 0.00096 -0.00035 0.00061 1.97063 A24 2.10133 -0.00001 -0.00057 -0.00008 -0.00065 2.10068 A25 2.21247 0.00003 -0.00127 0.00165 0.00038 2.21285 A26 1.74902 -0.00002 -0.00058 0.00198 0.00138 1.75040 A27 1.46944 -0.00001 -0.00094 0.00281 0.00187 1.47131 A28 1.10081 -0.00002 -0.00045 -0.00126 -0.00172 1.09909 A29 2.73281 0.00000 -0.00134 0.00347 0.00212 2.73493 A30 2.05727 0.00004 -0.00043 -0.00176 -0.00218 2.05509 A31 2.03845 0.00003 -0.00034 -0.00439 -0.00472 2.03372 A32 1.70005 0.00004 0.00022 -0.00221 -0.00199 1.69805 A33 2.03697 0.00005 0.00031 0.00119 0.00149 2.03846 A34 1.74791 0.00002 0.00068 -0.00275 -0.00207 1.74584 A35 1.67527 0.00001 -0.00049 -0.00297 -0.00345 1.67182 A36 1.71592 0.00000 -0.00064 -0.00007 -0.00071 1.71521 A37 1.07293 -0.00001 -0.00039 -0.00209 -0.00249 1.07044 A38 1.43716 -0.00001 -0.00002 0.00060 0.00056 1.43772 A39 2.09927 -0.00007 0.00136 0.00058 0.00195 2.10122 A40 2.48767 -0.00001 0.00051 -0.00030 0.00022 2.48789 A41 2.01709 0.00005 0.00077 -0.00406 -0.00329 2.01380 A42 2.01918 0.00000 0.00081 -0.00109 -0.00029 2.01889 A43 1.69728 0.00002 0.00107 -0.00346 -0.00239 1.69490 A44 2.02212 0.00006 -0.00063 -0.00072 -0.00136 2.02076 A45 2.54047 0.00000 0.00249 -0.00006 0.00243 2.54290 A46 2.00967 0.00002 0.00175 0.00054 0.00229 2.01196 A47 2.04836 -0.00005 0.00034 0.00457 0.00491 2.05328 A48 1.68846 0.00003 -0.00011 0.00017 0.00006 1.68852 A49 2.10085 0.00011 0.00306 0.00146 0.00452 2.10537 A50 2.10922 -0.00014 -0.00308 -0.00146 -0.00454 2.10468 A51 2.07311 0.00003 0.00002 -0.00001 0.00001 2.07313 A52 2.13398 -0.00001 0.00003 -0.00004 -0.00001 2.13398 A53 2.03021 0.00002 0.00014 -0.00002 0.00012 2.03033 A54 2.11900 -0.00001 -0.00017 0.00006 -0.00011 2.11888 A55 2.13361 0.00000 -0.00002 0.00000 -0.00002 2.13359 A56 2.03055 0.00001 0.00005 -0.00008 -0.00003 2.03052 A57 2.11903 -0.00001 -0.00003 0.00008 0.00005 2.11908 A58 2.07540 -0.00001 -0.00007 0.00003 -0.00004 2.07536 A59 2.09044 0.00001 0.00005 0.00000 0.00005 2.09049 A60 2.11735 0.00000 0.00002 -0.00003 -0.00001 2.11734 A61 2.07548 -0.00001 0.00000 0.00001 0.00000 2.07548 A62 2.09042 0.00001 0.00000 0.00000 -0.00001 2.09041 A63 2.11728 0.00000 0.00001 0.00000 0.00000 2.11729 A64 2.07478 0.00000 0.00004 0.00001 0.00005 2.07484 A65 2.10429 0.00000 0.00001 0.00004 0.00005 2.10434 A66 2.10411 0.00000 -0.00006 -0.00005 -0.00010 2.10401 D1 -0.90190 -0.00003 0.00066 -0.00229 -0.00163 -0.90353 D2 0.34367 0.00001 0.00015 -0.00031 -0.00016 0.34351 D3 2.64676 -0.00001 0.00619 0.00400 0.01018 2.65694 D4 -2.39085 0.00003 0.00568 0.00598 0.01165 -2.37920 D5 0.27733 -0.00004 0.00007 -0.01030 -0.01025 0.26708 D6 -0.98781 -0.00009 0.00050 -0.00148 -0.00098 -0.98879 D7 -2.24627 0.00006 0.01001 -0.02422 -0.01422 -2.26049 D8 2.77178 0.00001 0.01045 -0.01539 -0.00495 2.76683 D9 -0.66195 0.00005 0.00070 -0.00065 0.00004 -0.66191 D10 0.39490 0.00000 -0.00006 0.00095 0.00089 0.39578 D11 2.23772 0.00006 0.00259 -0.01018 -0.00759 2.23013 D12 -2.98861 0.00000 0.00184 -0.00858 -0.00675 -2.99536 D13 1.43337 0.00003 0.00131 0.00182 0.00313 1.43650 D14 0.11387 0.00005 -0.00020 0.00415 0.00394 0.11780 D15 -2.65955 -0.00002 -0.01047 0.00339 -0.00707 -2.66663 D16 2.30413 0.00000 -0.01198 0.00572 -0.00627 2.29787 D17 -1.49683 -0.00005 -0.00053 -0.12609 -0.12662 -1.62344 D18 1.64276 -0.00005 0.00119 -0.12865 -0.12746 1.51530 D19 3.06595 -0.00007 -0.00368 -0.11238 -0.11606 2.94989 D20 -0.07765 -0.00007 -0.00196 -0.11495 -0.11691 -0.19455 D21 2.15362 -0.00005 0.00299 -0.11446 -0.11146 2.04215 D22 -0.98998 -0.00004 0.00471 -0.11702 -0.11231 -1.10229 D23 1.26141 0.00005 0.01334 -0.12343 -0.11009 1.15132 D24 -1.88219 0.00005 0.01506 -0.12600 -0.11093 -1.99312 D25 -0.52095 -0.00005 0.00116 0.00002 0.00117 -0.51978 D26 0.48066 -0.00003 0.00046 -0.00051 -0.00005 0.48061 D27 0.22602 0.00007 -0.00078 -0.00407 -0.00487 0.22115 D28 -0.98771 0.00003 -0.00150 -0.00127 -0.00277 -0.99048 D29 0.00175 0.00004 0.00118 0.00235 0.00352 0.00527 D30 -1.02206 0.00008 0.00011 0.00210 0.00221 -1.01985 D31 1.53623 -0.00003 0.00094 0.00239 0.00332 1.53956 D32 0.28631 -0.00006 0.00132 -0.00132 0.00001 0.28632 D33 -0.80099 0.00001 -0.00212 -0.00040 -0.00252 -0.80351 D34 0.19770 0.00003 -0.00089 -0.00226 -0.00315 0.19455 D35 0.27206 -0.00001 -0.00116 -0.00033 -0.00148 0.27058 D36 1.27075 0.00001 0.00007 -0.00219 -0.00212 1.26863 D37 1.78755 0.00005 -0.00214 0.00316 0.00101 1.78856 D38 0.62298 0.00002 -0.00099 0.00436 0.00337 0.62636 D39 1.13619 0.00006 -0.00054 0.00221 0.00167 1.13786 D40 -0.02837 0.00004 0.00062 0.00341 0.00403 -0.02434 D41 -2.02383 -0.00003 -0.00162 0.00118 -0.00043 -2.02426 D42 0.10413 -0.00001 -0.00071 0.00272 0.00200 0.10613 D43 -1.29928 -0.00004 0.00041 0.00051 0.00092 -1.29836 D44 0.82868 -0.00002 0.00132 0.00205 0.00336 0.83204 D45 -0.25657 -0.00001 0.00041 0.00076 0.00118 -0.25540 D46 -1.46119 -0.00005 0.00085 -0.00055 0.00029 -1.46090 D47 0.63438 -0.00002 -0.00074 0.00013 -0.00061 0.63377 D48 -0.57024 -0.00005 -0.00031 -0.00118 -0.00150 -0.57174 D49 0.54100 0.00005 0.00305 -0.00350 -0.00046 0.54054 D50 -0.64962 0.00010 0.00238 -0.00424 -0.00186 -0.65149 D51 -0.26722 0.00000 0.00114 0.00066 0.00179 -0.26543 D52 -1.45785 0.00005 0.00046 -0.00008 0.00038 -1.45746 D53 -1.12686 -0.00008 0.00166 0.01461 0.01628 -1.11058 D54 0.15492 -0.00007 0.00040 0.00766 0.00805 0.16297 D55 -0.42009 0.00000 -0.00029 0.01106 0.01079 -0.40930 D56 0.86170 0.00002 -0.00155 0.00411 0.00255 0.86425 D57 1.96775 -0.00005 0.00122 -0.00009 0.00113 1.96888 D58 1.26870 -0.00005 0.00110 0.00298 0.00406 1.27276 D59 0.75421 -0.00008 -0.00214 0.00241 0.00028 0.75448 D60 0.05515 -0.00009 -0.00226 0.00547 0.00321 0.05836 D61 0.26042 0.00002 -0.00037 -0.00057 -0.00094 0.25948 D62 1.31263 0.00000 -0.00077 0.00135 0.00058 1.31320 D63 -0.87312 0.00004 0.00070 -0.00455 -0.00384 -0.87696 D64 0.17909 0.00002 0.00030 -0.00264 -0.00233 0.17676 D65 -0.98879 -0.00002 -0.00204 -0.00150 -0.00354 -0.99233 D66 -0.17266 -0.00001 -0.00174 -0.00245 -0.00418 -0.17685 D67 0.07157 -0.00008 -0.00200 0.00205 0.00004 0.07161 D68 0.88770 -0.00007 -0.00170 0.00110 -0.00060 0.88710 D69 2.39465 -0.00001 -0.00173 0.00161 -0.00012 2.39453 D70 0.59882 -0.00006 -0.00212 -0.00283 -0.00495 0.59387 D71 0.59953 0.00004 0.00090 0.00262 0.00353 0.60305 D72 -1.19631 -0.00002 0.00051 -0.00181 -0.00131 -1.19761 D73 -0.60572 0.00000 0.00109 -0.00626 -0.00517 -0.61089 D74 0.63027 0.00000 -0.00039 -0.00778 -0.00818 0.62209 D75 -1.48168 0.00004 0.00206 -0.00640 -0.00434 -1.48602 D76 -0.24569 0.00004 0.00058 -0.00792 -0.00735 -0.25304 D77 -0.86341 -0.00003 -0.00043 0.00483 0.00440 -0.85900 D78 0.16967 -0.00001 0.00080 0.00024 0.00104 0.17071 D79 0.24306 -0.00004 -0.00066 0.00701 0.00633 0.24939 D80 1.27614 -0.00002 0.00057 0.00241 0.00297 1.27911 D81 1.29925 0.00004 -0.00088 0.00223 0.00135 1.30060 D82 0.20969 0.00001 0.00028 0.00273 0.00301 0.21270 D83 0.24452 -0.00003 -0.00076 0.00745 0.00669 0.25121 D84 -0.84504 -0.00006 0.00040 0.00794 0.00835 -0.83669 D85 -0.62410 0.00006 0.00014 -0.00501 -0.00487 -0.62896 D86 0.58061 0.00009 0.00225 -0.00806 -0.00580 0.57481 D87 -1.44475 0.00002 -0.00165 -0.00419 -0.00583 -1.45058 D88 -0.24004 0.00005 0.00046 -0.00723 -0.00677 -0.24681 D89 -2.09090 0.00005 -0.00357 -0.00089 -0.00446 -2.09535 D90 0.11939 0.00005 0.00051 0.00004 0.00056 0.11995 D91 -1.38494 0.00002 -0.00371 -0.00292 -0.00664 -1.39159 D92 0.82534 0.00002 0.00037 -0.00199 -0.00162 0.82372 D93 0.43382 -0.00002 -0.00136 -0.00009 -0.00145 0.43237 D94 -0.27763 -0.00008 -0.00019 -0.00135 -0.00153 -0.27916 D95 -0.43307 0.00007 -0.00249 0.00135 -0.00115 -0.43422 D96 -1.14453 0.00001 -0.00132 0.00009 -0.00123 -1.14575 D97 3.13934 0.00001 0.00171 -0.00257 -0.00086 3.13848 D98 -0.00307 0.00001 0.00191 -0.00251 -0.00060 -0.00367 D99 -0.00029 0.00000 0.00003 -0.00005 -0.00002 -0.00031 D100 3.14049 0.00000 0.00023 0.00001 0.00024 3.14073 D101 -3.13972 -0.00001 -0.00177 0.00254 0.00077 -3.13895 D102 0.00098 -0.00001 -0.00164 0.00205 0.00041 0.00139 D103 -0.00010 0.00000 -0.00007 0.00001 -0.00006 -0.00016 D104 3.14059 0.00000 0.00006 -0.00048 -0.00042 3.14018 D105 0.00050 0.00000 -0.00007 0.00008 0.00001 0.00050 D106 -3.14154 0.00000 0.00004 0.00000 0.00004 -3.14150 D107 -3.14024 0.00000 -0.00027 0.00001 -0.00026 -3.14050 D108 0.00091 0.00000 -0.00017 -0.00006 -0.00023 0.00068 D109 0.00027 0.00000 0.00014 0.00000 0.00014 0.00042 D110 -3.14133 0.00000 0.00027 0.00016 0.00043 -3.14090 D111 -3.14038 0.00000 0.00000 0.00052 0.00052 -3.13986 D112 0.00121 0.00000 0.00013 0.00067 0.00080 0.00201 D113 -0.00031 0.00000 0.00014 -0.00006 0.00008 -0.00023 D114 3.14142 0.00000 -0.00009 0.00002 -0.00006 3.14136 D115 -3.14145 0.00000 0.00003 0.00002 0.00005 -3.14141 D116 0.00027 0.00000 -0.00019 0.00010 -0.00009 0.00018 D117 -0.00006 0.00000 -0.00017 0.00002 -0.00015 -0.00021 D118 3.14140 0.00000 0.00005 -0.00006 -0.00001 3.14139 D119 3.14154 0.00000 -0.00030 -0.00013 -0.00044 3.14110 D120 -0.00018 0.00000 -0.00008 -0.00022 -0.00030 -0.00048 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.255383 0.001800 NO RMS Displacement 0.052477 0.001200 NO Predicted change in Energy=-9.246423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 14:20:27 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.596701 -0.231668 -0.065752 2 29 0 -0.840346 0.115677 6.439392 3 29 0 2.258007 -0.407681 3.998805 4 29 0 -1.933625 0.234038 4.233517 5 29 0 -0.037916 -1.336727 4.264945 6 29 0 1.116159 -1.539397 2.010277 7 29 0 -1.020055 -0.380758 2.019259 8 29 0 -0.989361 2.027685 2.660494 9 29 0 1.177569 0.907209 2.095891 10 29 0 0.411791 1.160966 4.554199 11 7 0 0.291304 -0.127251 -2.087616 12 6 0 1.320048 0.164664 -2.930385 13 6 0 -0.944400 -0.351888 -2.614424 14 6 0 1.150359 0.241404 -4.321456 15 1 0 2.287256 0.337263 -2.468014 16 6 0 -1.192179 -0.292386 -3.994654 17 1 0 -1.734980 -0.582528 -1.907008 18 6 0 -0.127445 0.009269 -4.865081 19 1 0 1.998997 0.477153 -4.955826 20 1 0 -2.193236 -0.477831 -4.371015 21 1 0 -0.289339 0.061984 -5.938142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671031 0.000000 3 Cu 4.394490 3.978714 0.000000 4 Cu 5.010304 2.464782 4.246960 0.000000 5 Cu 4.514291 2.735250 2.491027 2.462113 0.000000 6 Cu 2.507965 5.117054 2.557116 4.170018 2.540962 7 Cu 2.642612 4.451553 3.829494 2.472958 2.630890 8 Cu 3.879779 4.237693 4.274047 2.565776 3.846918 9 Cu 2.511404 4.854329 2.552913 3.834337 3.349246 10 Cu 4.828827 2.492876 2.485483 2.542245 2.554285 11 N 2.047463 8.605203 6.402428 6.711003 6.475048 12 C 2.981012 9.615739 7.015770 7.868462 7.474692 13 C 2.980801 9.066478 7.348015 6.943787 7.008376 14 C 4.317563 10.944156 8.418725 9.093875 8.810719 15 H 2.992076 9.443139 6.509650 7.920669 7.317198 16 C 4.317412 10.447948 8.707035 8.278264 8.404995 17 H 2.991666 8.423198 7.131139 6.197765 6.445297 18 C 4.859629 11.327429 9.188727 9.278863 9.229144 19 H 5.136310 11.749192 9.001968 9.998432 9.615705 20 H 5.136111 10.910887 9.480104 8.637831 8.942198 21 H 5.946114 12.389909 10.269006 10.305141 10.301582 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430213 0.000000 8 Cu 4.192860 2.492534 0.000000 9 Cu 2.448874 2.548389 2.503963 0.000000 10 Cu 3.776193 3.294392 2.510089 2.587293 0.000000 11 N 4.412173 4.318605 5.369209 4.399694 6.766663 12 C 5.230252 5.502049 6.329467 5.082826 7.605034 13 C 5.200379 4.634390 5.786982 5.317438 7.450982 14 C 6.577481 6.730709 7.517768 6.451851 8.953676 15 H 4.994838 5.620451 6.316276 4.731328 7.314870 16 C 6.553065 6.017024 7.050877 6.644507 8.818607 17 H 4.938595 3.995923 5.313308 5.169668 7.028200 18 C 7.156498 6.952914 7.839081 7.138942 9.504736 19 H 7.305646 7.648692 8.327230 7.112411 9.665784 20 H 7.266354 6.497797 7.561022 7.423041 9.440935 21 H 8.229047 8.003137 8.848196 8.210476 10.573012 11 12 13 14 15 11 N 0.000000 12 C 1.361539 0.000000 13 C 1.361966 2.344010 0.000000 14 C 2.421553 1.403482 2.766580 0.000000 15 H 2.084299 1.085849 3.307562 2.176459 0.000000 16 C 2.421731 2.766378 1.403556 2.424709 3.851435 17 H 2.084639 3.307385 1.085656 3.851441 4.164027 18 C 2.812169 2.421246 2.421427 1.407905 3.418229 19 H 3.392366 2.158942 3.851370 1.085444 2.508360 20 H 3.392602 3.851153 2.158950 3.420436 4.935646 21 H 3.898654 3.412810 3.412843 2.172233 4.330868 16 17 18 19 20 16 C 0.000000 17 H 2.176483 0.000000 18 C 1.407941 3.418272 0.000000 19 H 3.420474 4.935665 2.179198 0.000000 20 H 1.085427 2.508443 2.179188 4.339218 0.000000 21 H 2.172060 4.330741 1.086485 2.524637 2.524305 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3041748 0.0879214 0.0812430 Leave Link 202 at Wed Jul 30 14:20:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.3993375315 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 14:20:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26005. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 14:21:08 2008, MaxMem= 1009254400 cpu: 23.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 14:21:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.77137725267 Leave Link 401 at Wed Jul 30 14:21:44 2008, MaxMem= 1009254400 cpu: 50.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07211901450 DIIS: error= 5.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07211901450 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 5.70D-03 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.04D-03 MaxDP=2.25D-02 OVMax= 2.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.21D-04 CP: 1.00D+00 E= -2210.07688445833 Delta-E= -0.004765443833 Rises=F Damp=T DIIS: error= 3.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07688445833 IErMin= 2 ErrMin= 3.24D-03 ErrMax= 3.24D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.38D-04 MaxDP=1.29D-02 DE=-4.77D-03 OVMax= 4.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 2.17D+00 E= -2210.08205487790 Delta-E= -0.005170419565 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08205487790 IErMin= 3 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: -0.801D+00 0.150D+01 0.299D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.796D+00 0.149D+01 0.303D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.67D-03 DE=-5.17D-03 OVMax= 2.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.60D-05 CP: 1.00D+00 2.19D+00 4.85D-01 E= -2210.08225823093 Delta-E= -0.000203353027 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08225823093 IErMin= 4 ErrMin= 8.63D-05 ErrMax= 8.63D-05 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 2.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D+00 0.300D+00 0.163D+00 0.700D+00 Coeff: -0.163D+00 0.300D+00 0.163D+00 0.700D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=7.47D-04 DE=-2.03D-04 OVMax= 1.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 2.20D+00 4.82D-01 6.85D-01 E= -2210.08226390410 Delta-E= -0.000005673173 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08226390410 IErMin= 5 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 9.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-01 0.558D-01 0.813D-01 0.466D+00 0.428D+00 Coeff: -0.319D-01 0.558D-01 0.813D-01 0.466D+00 0.428D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.64D-04 DE=-5.67D-06 OVMax= 9.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 2.20D+00 4.87D-01 7.65D-01 6.25D-01 E= -2210.08226677417 Delta-E= -0.000002870074 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08226677417 IErMin= 6 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-02-0.203D-01 0.348D-01 0.238D+00 0.341D+00 0.397D+00 Coeff: 0.967D-02-0.203D-01 0.348D-01 0.238D+00 0.341D+00 0.397D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.84D-06 MaxDP=1.67D-04 DE=-2.87D-06 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 2.20D+00 5.00D-01 7.70D-01 6.70D-01 CP: 5.24D-01 E= -2210.08226759864 Delta-E= -0.000000824469 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08226759864 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 9.86D-08 BMatP= 9.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.231D-01 0.101D-01 0.792D-01 0.166D+00 0.275D+00 Coeff-Com: 0.481D+00 Coeff: 0.119D-01-0.231D-01 0.101D-01 0.792D-01 0.166D+00 0.275D+00 Coeff: 0.481D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=7.03D-05 DE=-8.24D-07 OVMax= 1.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 2.20D+00 5.06D-01 7.77D-01 6.58D-01 CP: 5.55D-01 6.69D-01 E= -2210.08226767473 Delta-E= -0.000000076089 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08226767473 IErMin= 8 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 9.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-02-0.121D-01 0.161D-02 0.193D-01 0.598D-01 0.123D+00 Coeff-Com: 0.312D+00 0.490D+00 Coeff: 0.628D-02-0.121D-01 0.161D-02 0.193D-01 0.598D-01 0.123D+00 Coeff: 0.312D+00 0.490D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.39D-05 DE=-7.61D-08 OVMax= 5.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.00D-07 CP: 1.00D+00 2.20D+00 5.06D-01 7.78D-01 6.68D-01 CP: 5.60D-01 6.53D-01 6.00D-01 E= -2210.08226768267 Delta-E= -0.000000007940 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08226768267 IErMin= 9 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.507D-02-0.661D-03 0.132D-02 0.167D-01 0.442D-01 Coeff-Com: 0.143D+00 0.377D+00 0.421D+00 Coeff: 0.267D-02-0.507D-02-0.661D-03 0.132D-02 0.167D-01 0.442D-01 Coeff: 0.143D+00 0.377D+00 0.421D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.64D-07 MaxDP=1.09D-05 DE=-7.94D-09 OVMax= 2.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 2.20D+00 5.05D-01 7.78D-01 6.71D-01 CP: 5.72D-01 6.63D-01 6.93D-01 6.11D-01 E= -2210.08226768606 Delta-E= -0.000000003391 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08226768606 IErMin=10 ErrMin= 5.63D-07 ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.141D-02-0.822D-03-0.306D-02 0.106D-02 0.950D-02 Coeff-Com: 0.502D-01 0.187D+00 0.290D+00 0.467D+00 Coeff: 0.756D-03-0.141D-02-0.822D-03-0.306D-02 0.106D-02 0.950D-02 Coeff: 0.502D-01 0.187D+00 0.290D+00 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.51D-06 DE=-3.39D-09 OVMax= 8.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 2.20D+00 5.05D-01 7.78D-01 6.72D-01 CP: 5.72D-01 6.81D-01 7.15D-01 6.04D-01 7.05D-01 E= -2210.08226768647 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08226768647 IErMin=11 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-04-0.551D-04-0.455D-03-0.257D-02-0.228D-02-0.111D-02 Coeff-Com: 0.999D-02 0.605D-01 0.131D+00 0.336D+00 0.469D+00 Coeff: 0.403D-04-0.551D-04-0.455D-03-0.257D-02-0.228D-02-0.111D-02 Coeff: 0.999D-02 0.605D-01 0.131D+00 0.336D+00 0.469D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=2.41D-06 DE=-4.12D-10 OVMax= 5.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 2.20D+00 5.05D-01 7.78D-01 6.72D-01 CP: 5.72D-01 6.86D-01 7.24D-01 6.19D-01 7.59D-01 CP: 7.00D-01 E= -2210.08226768651 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08226768651 IErMin=12 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.399D-03-0.988D-04-0.107D-02-0.222D-02-0.345D-02 Coeff-Com: -0.733D-02-0.985D-02 0.167D-01 0.119D+00 0.348D+00 0.540D+00 Coeff: -0.205D-03 0.399D-03-0.988D-04-0.107D-02-0.222D-02-0.345D-02 Coeff: -0.733D-02-0.985D-02 0.167D-01 0.119D+00 0.348D+00 0.540D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=8.93D-07 DE=-3.82D-11 OVMax= 3.37D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 2.20D+00 5.05D-01 7.78D-01 6.73D-01 CP: 5.73D-01 6.85D-01 7.25D-01 6.40D-01 7.78D-01 CP: 8.07D-01 6.61D-01 E= -2210.08226768657 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08226768657 IErMin=12 ErrMin= 1.27D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.284D-03-0.302D-04-0.521D-03-0.132D-02-0.212D-02 Coeff-Com: -0.592D-02-0.133D-01-0.278D-02 0.526D-01 0.205D+00 0.400D+00 Coeff-Com: 0.368D+00 Coeff: -0.147D-03 0.284D-03-0.302D-04-0.521D-03-0.132D-02-0.212D-02 Coeff: -0.592D-02-0.133D-01-0.278D-02 0.526D-01 0.205D+00 0.400D+00 Coeff: 0.368D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.31D-07 DE=-5.46D-11 OVMax= 1.03D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 2.20D+00 5.05D-01 7.78D-01 6.73D-01 CP: 5.73D-01 6.84D-01 7.27D-01 6.43D-01 7.94D-01 CP: 7.92D-01 7.03D-01 6.59D-01 E= -2210.08226768655 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.08226768657 IErMin=14 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.602D-04 0.353D-05-0.380D-04-0.189D-03-0.360D-03 Coeff-Com: -0.149D-02-0.489D-02-0.631D-02 0.155D-02 0.323D-01 0.888D-01 Coeff-Com: 0.202D+00 0.689D+00 Coeff: -0.315D-04 0.602D-04 0.353D-05-0.380D-04-0.189D-03-0.360D-03 Coeff: -0.149D-02-0.489D-02-0.631D-02 0.155D-02 0.323D-01 0.888D-01 Coeff: 0.202D+00 0.689D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=1.60D-07 DE= 2.18D-11 OVMax= 6.90D-07 SCF Done: E(RB+HF-LYP) = -2210.08226769 A.U. after 14 cycles Convg = 0.7572D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056112382D+03 PE=-1.266457150613D+04 EE= 5.293033788529D+03 Leave Link 502 at Wed Jul 30 14:30:53 2008, MaxMem= 1009254400 cpu: 2127.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26005. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 14:31:15 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 14:31:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 14:34:04 2008, MaxMem= 1009254400 cpu: 586.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.78228427D-02-1.28653094D-03-3.96418266D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000172105 -0.000470351 0.000062682 2 29 -0.000076146 -0.000198130 -0.000253039 3 29 0.000399473 0.000035350 -0.000302030 4 29 0.000586749 0.000370781 0.000435481 5 29 -0.000560888 -0.000149964 0.000125772 6 29 -0.000358699 0.000167552 -0.000385520 7 29 0.000535131 -0.000261651 0.000195927 8 29 0.000266771 -0.000145492 -0.000382217 9 29 -0.000310973 0.000567781 0.000488425 10 29 -0.000598746 0.000020357 0.000032773 11 7 -0.000117335 0.000067464 -0.000127849 12 6 -0.000019232 0.000042308 0.000092573 13 6 0.000060516 -0.000042928 0.000074914 14 6 0.000031568 -0.000005695 -0.000025035 15 1 -0.000006961 0.000005452 -0.000003927 16 6 -0.000017326 0.000001691 -0.000011209 17 1 0.000007208 0.000007673 -0.000019200 18 6 -0.000005952 0.000005135 -0.000008615 19 1 -0.000006797 -0.000003305 0.000011168 20 1 0.000012856 -0.000010037 -0.000004286 21 1 0.000006677 -0.000003990 0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598746 RMS 0.000240854 Leave Link 716 at Wed Jul 30 14:34:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310345 RMS 0.000066018 Search for a local minimum. Step number 99 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 97 98 99 Trust test= 8.87D-01 RLast= 3.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00095 0.00149 0.00214 0.00254 Eigenvalues --- 0.00638 0.00752 0.00882 0.00931 0.01211 Eigenvalues --- 0.01534 0.01917 0.02059 0.02065 0.02099 Eigenvalues --- 0.02115 0.02142 0.02178 0.02210 0.02378 Eigenvalues --- 0.02891 0.03138 0.03349 0.04161 0.05549 Eigenvalues --- 0.06304 0.07297 0.07372 0.07907 0.08758 Eigenvalues --- 0.09213 0.09535 0.09802 0.10866 0.11256 Eigenvalues --- 0.11517 0.11671 0.13540 0.16001 0.16005 Eigenvalues --- 0.16010 0.16135 0.17049 0.22025 0.22446 Eigenvalues --- 0.24512 0.33179 0.33627 0.33962 0.33969 Eigenvalues --- 0.36421 0.41044 0.43918 0.45421 0.45918 Eigenvalues --- 0.54587 0.620781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.43307894D-05. Quartic linear search produced a step of -0.12084. Iteration 1 RMS(Cart)= 0.03983931 RMS(Int)= 0.00117107 Iteration 2 RMS(Cart)= 0.00103259 RMS(Int)= 0.00009995 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00009995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73937 -0.00022 -0.00054 -0.00938 -0.00987 4.72949 R2 4.99381 -0.00006 0.00062 -0.00054 0.00005 4.99386 R3 7.33172 0.00000 -0.00159 -0.00535 -0.00688 7.32484 R4 4.74587 0.00015 0.00061 0.00298 0.00363 4.74949 R5 3.86915 0.00003 -0.00004 0.00042 0.00038 3.86953 R6 7.51868 0.00007 0.00047 0.00053 0.00097 7.51965 R7 4.65776 -0.00023 -0.00071 0.00039 -0.00031 4.65746 R8 5.16887 -0.00010 -0.00053 0.01322 0.01271 5.18159 R9 4.71085 -0.00002 0.00041 -0.00506 -0.00464 4.70621 R10 4.70736 0.00018 -0.00046 0.01317 0.01266 4.72001 R11 4.83225 0.00003 -0.00033 0.00734 0.00701 4.83926 R12 4.82431 -0.00006 -0.00061 -0.00686 -0.00747 4.81683 R13 4.69688 0.00019 0.00061 -0.00055 0.00010 4.69698 R14 4.65272 -0.00012 -0.00006 0.00294 0.00290 4.65562 R15 4.67321 0.00010 -0.00041 0.01108 0.01067 4.68388 R16 4.84861 0.00005 0.00062 -0.00791 -0.00725 4.84137 R17 4.80415 -0.00031 -0.00024 -0.01926 -0.01956 4.78459 R18 4.80172 0.00011 0.00077 0.00912 0.00996 4.81168 R19 4.97166 -0.00011 -0.00128 -0.00855 -0.00988 4.96178 R20 4.59244 -0.00028 -0.00074 0.00201 0.00134 4.59378 R21 4.62770 0.00015 0.00022 0.00151 0.00169 4.62939 R22 4.71021 0.00000 0.00013 -0.00306 -0.00294 4.70726 R23 4.73180 -0.00029 -0.00144 0.00319 0.00165 4.73346 R24 4.74338 -0.00007 0.00025 0.00994 0.01014 4.75352 R25 4.88928 -0.00005 -0.00018 -0.00244 -0.00265 4.88662 R26 2.57294 -0.00005 0.00002 -0.00039 -0.00037 2.57257 R27 2.57374 -0.00006 -0.00002 0.00005 0.00003 2.57377 R28 2.65220 0.00001 -0.00002 0.00024 0.00022 2.65242 R29 2.05196 -0.00001 -0.00001 0.00000 0.00000 2.05195 R30 2.65234 0.00003 0.00001 -0.00007 -0.00006 2.65228 R31 2.05159 -0.00002 -0.00001 0.00002 0.00001 2.05160 R32 2.66056 0.00001 0.00001 -0.00003 -0.00002 2.66054 R33 2.05119 -0.00001 -0.00001 0.00007 0.00007 2.05126 R34 2.66062 0.00001 0.00000 -0.00003 -0.00003 2.66059 R35 2.05116 -0.00001 0.00000 0.00003 0.00003 2.05119 R36 2.05316 0.00000 0.00000 0.00004 0.00004 2.05320 A1 1.37623 0.00000 0.00013 0.00293 0.00306 1.37929 A2 2.63605 0.00002 0.00024 0.02212 0.02268 2.65873 A3 1.03326 -0.00005 -0.00001 0.00016 0.00009 1.03335 A4 2.33333 0.00004 0.00074 -0.00889 -0.00847 2.32486 A5 2.21833 -0.00001 0.00001 -0.02468 -0.02499 2.19334 A6 2.60870 -0.00005 -0.00050 -0.01989 -0.02081 2.58789 A7 1.37225 -0.00003 -0.00012 -0.00079 -0.00092 1.37133 A8 1.01704 0.00006 0.00010 -0.00027 -0.00018 1.01686 A9 1.75941 -0.00003 0.00006 0.00311 0.00320 1.76261 A10 1.63074 -0.00003 -0.00006 0.00072 0.00064 1.63138 A11 1.45218 0.00001 0.00017 -0.00075 -0.00063 1.45155 A12 1.07798 0.00000 0.00006 -0.00059 -0.00054 1.07744 A13 1.69250 0.00000 0.00023 0.00048 0.00073 1.69323 A14 2.24661 0.00001 -0.00011 -0.00067 -0.00079 2.24582 A15 2.00315 0.00010 0.00040 0.00738 0.00780 2.01095 A16 1.74208 0.00005 -0.00018 0.00260 0.00238 1.74446 A17 1.07090 0.00010 0.00012 0.00319 0.00330 1.07420 A18 1.43313 0.00001 0.00012 0.00075 0.00086 1.43399 A19 2.64876 -0.00003 0.00017 -0.00412 -0.00394 2.64482 A20 1.95640 0.00002 0.00009 0.00175 0.00185 1.95824 A21 2.06048 -0.00009 0.00002 -0.00690 -0.00687 2.05361 A22 1.68842 -0.00009 0.00000 -0.00138 -0.00138 1.68705 A23 1.97063 -0.00002 -0.00007 0.00257 0.00249 1.97311 A24 2.10068 -0.00001 0.00008 -0.00078 -0.00069 2.09999 A25 2.21285 0.00006 -0.00005 -0.00222 -0.00231 2.21054 A26 1.75040 -0.00002 -0.00017 -0.00284 -0.00304 1.74736 A27 1.47131 -0.00001 -0.00023 -0.00170 -0.00198 1.46933 A28 1.09909 -0.00002 0.00021 -0.00002 0.00012 1.09921 A29 2.73493 0.00001 -0.00026 -0.00448 -0.00470 2.73023 A30 2.05509 0.00006 0.00026 0.00110 0.00139 2.05647 A31 2.03372 0.00004 0.00057 0.00231 0.00288 2.03660 A32 1.69805 0.00005 0.00024 0.00402 0.00426 1.70231 A33 2.03846 0.00005 -0.00018 0.00215 0.00198 2.04044 A34 1.74584 0.00001 0.00025 0.00424 0.00447 1.75031 A35 1.67182 0.00003 0.00042 -0.00081 -0.00038 1.67145 A36 1.71521 -0.00001 0.00009 -0.00028 -0.00026 1.71495 A37 1.07044 0.00000 0.00030 0.00041 0.00066 1.07111 A38 1.43772 -0.00001 -0.00007 -0.00215 -0.00221 1.43551 A39 2.10122 -0.00011 -0.00024 -0.00008 -0.00030 2.10092 A40 2.48789 -0.00001 -0.00003 -0.00141 -0.00138 2.48652 A41 2.01380 0.00008 0.00040 0.00321 0.00363 2.01744 A42 2.01889 0.00001 0.00003 0.00014 0.00024 2.01913 A43 1.69490 0.00003 0.00029 0.00235 0.00270 1.69760 A44 2.02076 0.00007 0.00016 0.00333 0.00351 2.02427 A45 2.54290 -0.00003 -0.00029 0.00461 0.00427 2.54717 A46 2.01196 -0.00002 -0.00028 0.00552 0.00523 2.01719 A47 2.05328 -0.00008 -0.00059 -0.00122 -0.00182 2.05145 A48 1.68852 0.00002 -0.00001 0.00360 0.00356 1.69207 A49 2.10537 -0.00009 -0.00055 0.00517 0.00462 2.10999 A50 2.10468 0.00005 0.00055 -0.00532 -0.00478 2.09990 A51 2.07313 0.00004 0.00000 0.00017 0.00016 2.07329 A52 2.13398 0.00000 0.00000 0.00004 0.00004 2.13402 A53 2.03033 0.00000 -0.00001 0.00009 0.00007 2.03040 A54 2.11888 0.00000 0.00001 -0.00013 -0.00011 2.11877 A55 2.13359 -0.00002 0.00000 -0.00016 -0.00016 2.13343 A56 2.03052 0.00002 0.00000 0.00004 0.00004 2.03056 A57 2.11908 0.00000 -0.00001 0.00012 0.00011 2.11920 A58 2.07536 -0.00002 0.00000 -0.00017 -0.00017 2.07519 A59 2.09049 0.00000 -0.00001 0.00015 0.00014 2.09063 A60 2.11734 0.00001 0.00000 0.00003 0.00003 2.11736 A61 2.07548 0.00000 0.00000 0.00006 0.00006 2.07554 A62 2.09041 0.00001 0.00000 0.00003 0.00003 2.09044 A63 2.11729 0.00000 0.00000 -0.00009 -0.00009 2.11720 A64 2.07484 0.00000 -0.00001 0.00007 0.00006 2.07490 A65 2.10434 0.00000 -0.00001 -0.00001 -0.00001 2.10433 A66 2.10401 0.00001 0.00001 -0.00006 -0.00005 2.10395 D1 -0.90353 -0.00003 0.00020 0.00117 0.00141 -0.90212 D2 0.34351 0.00002 0.00002 0.00148 0.00151 0.34502 D3 2.65694 -0.00003 -0.00123 0.01227 0.01148 2.66842 D4 -2.37920 0.00002 -0.00141 0.01258 0.01157 -2.36763 D5 0.26708 -0.00005 0.00124 0.00316 0.00435 0.27143 D6 -0.98879 -0.00012 0.00012 -0.00186 -0.00176 -0.99054 D7 -2.26049 0.00006 0.00172 0.03412 0.03601 -2.22448 D8 2.76683 -0.00002 0.00060 0.02910 0.02990 2.79673 D9 -0.66191 0.00006 -0.00001 0.00435 0.00434 -0.65757 D10 0.39578 -0.00001 -0.00011 -0.00059 -0.00072 0.39506 D11 2.23013 0.00007 0.00092 0.01293 0.01389 2.24401 D12 -2.99536 0.00000 0.00082 0.00800 0.00882 -2.98654 D13 1.43650 0.00002 -0.00038 0.00060 0.00027 1.43677 D14 0.11780 0.00006 -0.00048 -0.00045 -0.00094 0.11687 D15 -2.66663 -0.00001 0.00085 -0.02618 -0.02474 -2.69137 D16 2.29787 0.00003 0.00076 -0.02723 -0.02595 2.27192 D17 -1.62344 -0.00004 0.01530 0.05762 0.07278 -1.55067 D18 1.51530 -0.00004 0.01540 0.06422 0.07948 1.59477 D19 2.94989 -0.00005 0.01402 0.04458 0.05877 3.00867 D20 -0.19455 -0.00005 0.01413 0.05118 0.06547 -0.12908 D21 2.04215 -0.00005 0.01347 0.06158 0.07537 2.11753 D22 -1.10229 -0.00005 0.01357 0.06818 0.08207 -1.02022 D23 1.15132 0.00006 0.01330 0.08896 0.10192 1.25324 D24 -1.99312 0.00006 0.01340 0.09556 0.10862 -1.88451 D25 -0.51978 -0.00006 -0.00014 -0.00292 -0.00308 -0.52285 D26 0.48061 -0.00002 0.00001 -0.00264 -0.00267 0.47794 D27 0.22115 0.00008 0.00059 0.00625 0.00682 0.22797 D28 -0.99048 0.00004 0.00033 0.00262 0.00297 -0.98751 D29 0.00527 0.00001 -0.00043 0.01185 0.01138 0.01665 D30 -1.01985 0.00009 -0.00027 0.00462 0.00437 -1.01548 D31 1.53956 -0.00006 -0.00040 -0.00243 -0.00283 1.53673 D32 0.28632 -0.00005 0.00000 -0.00707 -0.00710 0.27922 D33 -0.80351 0.00004 0.00030 -0.00509 -0.00476 -0.80827 D34 0.19455 0.00006 0.00038 -0.00051 -0.00013 0.19442 D35 0.27058 0.00000 0.00018 -0.00436 -0.00414 0.26644 D36 1.26863 0.00002 0.00026 0.00022 0.00049 1.26913 D37 1.78856 0.00007 -0.00012 -0.00203 -0.00219 1.78637 D38 0.62636 0.00002 -0.00041 -0.00156 -0.00196 0.62440 D39 1.13786 0.00008 -0.00020 -0.00068 -0.00093 1.13693 D40 -0.02434 0.00003 -0.00049 -0.00020 -0.00070 -0.02504 D41 -2.02426 -0.00004 0.00005 -0.00168 -0.00167 -2.02594 D42 0.10613 -0.00001 -0.00024 -0.00358 -0.00377 0.10236 D43 -1.29836 -0.00005 -0.00011 0.00128 0.00111 -1.29725 D44 0.83204 -0.00003 -0.00041 -0.00062 -0.00099 0.83105 D45 -0.25540 -0.00002 -0.00014 0.00125 0.00110 -0.25429 D46 -1.46090 -0.00006 -0.00003 0.00035 0.00033 -1.46057 D47 0.63377 -0.00002 0.00007 0.00018 0.00026 0.63403 D48 -0.57174 -0.00005 0.00018 -0.00071 -0.00051 -0.57225 D49 0.54054 0.00004 0.00006 0.01138 0.01142 0.55197 D50 -0.65149 0.00011 0.00023 0.01312 0.01337 -0.63812 D51 -0.26543 -0.00001 -0.00022 0.00377 0.00352 -0.26191 D52 -1.45746 0.00005 -0.00005 0.00551 0.00547 -1.45200 D53 -1.11058 -0.00011 -0.00197 -0.00918 -0.01110 -1.12168 D54 0.16297 -0.00008 -0.00097 -0.00913 -0.01010 0.15287 D55 -0.40930 0.00000 -0.00130 -0.00533 -0.00659 -0.41589 D56 0.86425 0.00004 -0.00031 -0.00528 -0.00559 0.85866 D57 1.96888 -0.00003 -0.00014 -0.00600 -0.00615 1.96273 D58 1.27276 -0.00005 -0.00049 -0.00773 -0.00821 1.26455 D59 0.75448 -0.00008 -0.00003 -0.01045 -0.01050 0.74398 D60 0.05836 -0.00010 -0.00039 -0.01218 -0.01256 0.04581 D61 0.25948 0.00002 0.00011 -0.00124 -0.00113 0.25835 D62 1.31320 0.00000 -0.00007 -0.00168 -0.00177 1.31144 D63 -0.87696 0.00005 0.00046 0.00349 0.00395 -0.87301 D64 0.17676 0.00003 0.00028 0.00305 0.00332 0.18008 D65 -0.99233 0.00001 0.00043 -0.01306 -0.01259 -1.00492 D66 -0.17685 0.00002 0.00051 -0.01043 -0.00990 -0.18674 D67 0.07161 -0.00009 0.00000 -0.01003 -0.01006 0.06155 D68 0.88710 -0.00007 0.00007 -0.00740 -0.00737 0.87973 D69 2.39453 0.00001 0.00001 -0.00466 -0.00460 2.38993 D70 0.59387 -0.00005 0.00060 -0.00625 -0.00566 0.58821 D71 0.60305 0.00005 -0.00043 0.00230 0.00190 0.60495 D72 -1.19761 -0.00001 0.00016 0.00071 0.00084 -1.19678 D73 -0.61089 0.00000 0.00062 0.00615 0.00677 -0.60411 D74 0.62209 0.00003 0.00099 0.00424 0.00525 0.62733 D75 -1.48602 0.00004 0.00052 0.00756 0.00808 -1.47793 D76 -0.25304 0.00007 0.00089 0.00565 0.00655 -0.24649 D77 -0.85900 -0.00006 -0.00053 -0.00288 -0.00339 -0.86240 D78 0.17071 -0.00002 -0.00013 0.00084 0.00076 0.17147 D79 0.24939 -0.00006 -0.00077 -0.00616 -0.00692 0.24247 D80 1.27911 -0.00002 -0.00036 -0.00244 -0.00277 1.27634 D81 1.30060 0.00005 -0.00016 -0.00045 -0.00061 1.29999 D82 0.21270 0.00000 -0.00036 0.00093 0.00057 0.21327 D83 0.25121 -0.00005 -0.00081 -0.00575 -0.00658 0.24463 D84 -0.83669 -0.00010 -0.00101 -0.00438 -0.00540 -0.84209 D85 -0.62896 0.00008 0.00059 0.00768 0.00824 -0.62072 D86 0.57481 0.00011 0.00070 0.01174 0.01245 0.58726 D87 -1.45058 0.00006 0.00070 0.00182 0.00248 -1.44810 D88 -0.24681 0.00008 0.00082 0.00588 0.00669 -0.24012 D89 -2.09535 0.00009 0.00054 -0.00318 -0.00262 -2.09797 D90 0.11995 0.00005 -0.00007 0.00166 0.00159 0.12154 D91 -1.39159 0.00007 0.00080 -0.00288 -0.00207 -1.39366 D92 0.82372 0.00002 0.00020 0.00197 0.00214 0.82586 D93 0.43237 -0.00005 0.00018 0.00471 0.00493 0.43730 D94 -0.27916 -0.00009 0.00018 -0.00293 -0.00274 -0.28190 D95 -0.43422 0.00008 0.00014 0.00507 0.00520 -0.42902 D96 -1.14575 0.00004 0.00015 -0.00257 -0.00247 -1.14822 D97 3.13848 0.00000 0.00010 0.00646 0.00658 -3.13813 D98 -0.00367 0.00000 0.00007 0.00659 0.00667 0.00300 D99 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00032 D100 3.14073 0.00000 -0.00003 0.00012 0.00008 3.14081 D101 -3.13895 0.00000 -0.00009 -0.00653 -0.00660 3.13763 D102 0.00139 0.00000 -0.00005 -0.00574 -0.00578 -0.00439 D103 -0.00016 0.00000 0.00001 -0.00004 -0.00004 -0.00020 D104 3.14018 0.00000 0.00005 0.00074 0.00079 3.14097 D105 0.00050 0.00001 0.00000 -0.00008 -0.00007 0.00043 D106 -3.14150 0.00000 0.00000 0.00008 0.00007 -3.14142 D107 -3.14050 0.00000 0.00003 -0.00021 -0.00017 -3.14068 D108 0.00068 0.00000 0.00003 -0.00006 -0.00003 0.00066 D109 0.00042 0.00000 -0.00002 0.00018 0.00017 0.00059 D110 -3.14090 0.00000 -0.00005 0.00022 0.00017 -3.14073 D111 -3.13986 0.00000 -0.00006 -0.00064 -0.00069 -3.14055 D112 0.00201 -0.00001 -0.00010 -0.00060 -0.00070 0.00132 D113 -0.00023 0.00000 -0.00001 0.00022 0.00021 -0.00003 D114 3.14136 0.00000 0.00001 -0.00010 -0.00009 3.14126 D115 -3.14141 0.00000 -0.00001 0.00006 0.00006 -3.14135 D116 0.00018 0.00000 0.00001 -0.00026 -0.00024 -0.00006 D117 -0.00021 0.00000 0.00002 -0.00027 -0.00025 -0.00046 D118 3.14139 0.00000 0.00000 0.00005 0.00005 3.14144 D119 3.14110 0.00000 0.00005 -0.00031 -0.00025 3.14085 D120 -0.00048 0.00000 0.00004 0.00001 0.00005 -0.00044 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.197740 0.001800 NO RMS Displacement 0.040102 0.001200 NO Predicted change in Energy=-1.343166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 14:34:34 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.627419 -0.252892 -0.065119 2 29 0 -0.859930 0.112203 6.430563 3 29 0 2.268991 -0.309523 4.008532 4 29 0 -1.944370 0.165627 4.217989 5 29 0 0.007416 -1.336825 4.270361 6 29 0 1.190199 -1.513469 2.022446 7 29 0 -0.994424 -0.447305 2.012226 8 29 0 -1.073229 1.967456 2.618593 9 29 0 1.146425 0.935028 2.088083 10 29 0 0.352412 1.182380 4.536590 11 7 0 0.310801 -0.138493 -2.084921 12 6 0 1.339701 0.111069 -2.940690 13 6 0 -0.940578 -0.307516 -2.595292 14 6 0 1.154863 0.199580 -4.329247 15 1 0 2.319680 0.239886 -2.491122 16 6 0 -1.204080 -0.232827 -3.971835 17 1 0 -1.730911 -0.505062 -1.877650 18 6 0 -0.139068 0.024855 -4.855918 19 1 0 2.004325 0.400165 -4.974574 20 1 0 -2.217263 -0.373192 -4.335073 21 1 0 -0.313069 0.088053 -5.926537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673784 0.000000 3 Cu 4.392335 3.979225 0.000000 4 Cu 5.013409 2.464619 4.245238 0.000000 5 Cu 4.511730 2.741978 2.497724 2.463650 0.000000 6 Cu 2.502740 5.126142 2.560824 4.179149 2.546232 7 Cu 2.642638 4.455653 3.828068 2.478603 2.625662 8 Cu 3.876140 4.244830 4.276330 2.561942 3.848949 9 Cu 2.513324 4.853827 2.548958 3.831643 3.349775 10 Cu 4.828184 2.490419 2.485537 2.531896 2.556618 11 N 2.047665 8.599240 6.402651 6.701116 6.474384 12 C 2.984748 9.625942 7.023686 7.876216 7.474666 13 C 2.977142 9.035969 7.342468 6.903062 7.006808 14 C 4.320383 10.947170 8.427279 9.091845 8.810813 15 H 2.998677 9.472206 6.523030 7.949830 7.317802 16 C 4.314768 10.413807 8.703699 8.232862 8.403590 17 H 2.985059 8.376517 7.119311 6.136139 6.442953 18 C 4.859671 11.309816 9.191792 9.252822 9.228467 19 H 5.140535 11.762825 9.014983 10.007518 9.616320 20 H 5.132172 10.861716 9.473451 8.574361 8.940429 21 H 5.946174 12.369219 10.272814 10.275143 10.300957 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430923 0.000000 8 Cu 4.194680 2.490977 0.000000 9 Cu 2.449768 2.549477 2.504838 0.000000 10 Cu 3.780266 3.292758 2.515454 2.585890 0.000000 11 N 4.419770 4.311101 5.336066 4.389154 6.752099 12 C 5.224385 5.503753 6.338299 5.099492 7.617884 13 C 5.226666 4.609953 5.690140 5.275746 7.399686 14 C 6.578738 6.726974 7.507480 6.459340 8.956165 15 H 4.972150 5.633441 6.372246 4.777956 7.358476 16 C 6.580579 5.991573 6.949252 6.603890 8.764632 17 H 4.975994 3.959404 5.173209 5.106854 6.951990 18 C 7.172537 6.937289 7.779118 7.120397 9.476319 19 H 7.299527 7.650234 8.341698 7.134648 9.685191 20 H 7.302676 6.464443 7.425692 7.367683 9.366399 21 H 8.246880 7.985914 8.782326 8.190338 10.541226 11 12 13 14 15 11 N 0.000000 12 C 1.361344 0.000000 13 C 1.361982 2.343968 0.000000 14 C 2.421515 1.403599 2.766698 0.000000 15 H 2.084170 1.085847 3.307534 2.176494 0.000000 16 C 2.421613 2.766288 1.403525 2.424733 3.851344 17 H 2.084687 3.307315 1.085662 3.851563 4.163962 18 C 2.812026 2.421217 2.421429 1.407895 3.418178 19 H 3.392385 2.159163 3.851525 1.085480 2.508521 20 H 3.392546 3.851078 2.158952 3.420429 4.935572 21 H 3.898532 3.412838 3.412834 2.172234 4.330878 16 17 18 19 20 16 C 0.000000 17 H 2.176528 0.000000 18 C 1.407925 3.418312 0.000000 19 H 3.420530 4.935824 2.179236 0.000000 20 H 1.085442 2.508556 2.179132 4.339221 0.000000 21 H 2.172032 4.330768 1.086506 2.524671 2.524175 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3034513 0.0882756 0.0812608 Leave Link 202 at Wed Jul 30 14:34:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.9346099541 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 14:34:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 14:35:14 2008, MaxMem= 1009254400 cpu: 24.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 14:35:25 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.77689501548 Leave Link 401 at Wed Jul 30 14:35:48 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07655052933 DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07655052933 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 4.04D-03 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 2.31D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.05D-04 MaxDP=1.62D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-04 CP: 1.00D+00 E= -2210.07923913341 Delta-E= -0.002688604074 Rises=F Damp=T DIIS: error= 2.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07923913341 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 6.60D-04 BMatP= 2.31D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+01 0.208D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=1.00D-02 DE=-2.69D-03 OVMax= 3.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 9.99D-01 2.17D+00 E= -2210.08217696760 Delta-E= -0.002937834195 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08217696760 IErMin= 3 ErrMin= 3.50D-04 ErrMax= 3.50D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 6.60D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 Coeff-Com: -0.785D+00 0.148D+01 0.308D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.783D+00 0.147D+01 0.311D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=2.18D-03 DE=-2.94D-03 OVMax= 1.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.91D-05 CP: 9.99D-01 2.19D+00 5.07D-01 E= -2210.08226763304 Delta-E= -0.000090665444 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08226763304 IErMin= 4 ErrMin= 8.87D-05 ErrMax= 8.87D-05 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 1.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D+00 0.283D+00 0.177D+00 0.694D+00 Coeff: -0.153D+00 0.283D+00 0.177D+00 0.694D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=6.03D-04 DE=-9.07D-05 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 9.99D-01 2.20D+00 5.01D-01 6.76D-01 E= -2210.08227094892 Delta-E= -0.000003315879 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08227094892 IErMin= 4 ErrMin= 8.87D-05 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 5.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.208D-01 0.356D-01 0.767D-01 0.417D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.285D+00 0.715D+00 Coeff: -0.208D-01 0.356D-01 0.766D-01 0.417D+00 0.491D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.95D-04 DE=-3.32D-06 OVMax= 1.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 9.99D-01 2.20D+00 5.12D-01 7.88D-01 5.81D-01 E= -2210.08227250601 Delta-E= -0.000001557083 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08227250601 IErMin= 6 ErrMin= 5.38D-05 ErrMax= 5.38D-05 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.242D-01 0.395D-01 0.244D+00 0.398D+00 0.331D+00 Coeff: 0.117D-01-0.242D-01 0.395D-01 0.244D+00 0.398D+00 0.331D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=1.55D-04 DE=-1.56D-06 OVMax= 3.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 9.99D-01 2.20D+00 5.21D-01 7.79D-01 6.77D-01 CP: 5.19D-01 E= -2210.08227329813 Delta-E= -0.000000792124 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08227329813 IErMin= 7 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 6.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.251D-01 0.116D-01 0.775D-01 0.200D+00 0.217D+00 Coeff-Com: 0.506D+00 Coeff: 0.129D-01-0.251D-01 0.116D-01 0.775D-01 0.200D+00 0.217D+00 Coeff: 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.92D-05 DE=-7.92D-07 OVMax= 1.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.99D-01 2.20D+00 5.31D-01 7.80D-01 6.76D-01 CP: 5.03D-01 7.44D-01 E= -2210.08227334238 Delta-E= -0.000000044252 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08227334238 IErMin= 8 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 4.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-02-0.107D-01 0.943D-03 0.132D-01 0.565D-01 0.795D-01 Coeff-Com: 0.277D+00 0.578D+00 Coeff: 0.556D-02-0.107D-01 0.943D-03 0.132D-01 0.565D-01 0.795D-01 Coeff: 0.277D+00 0.578D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.46D-05 DE=-4.43D-08 OVMax= 5.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 9.99D-01 2.20D+00 5.30D-01 7.82D-01 6.86D-01 CP: 5.12D-01 7.50D-01 8.13D-01 E= -2210.08227334597 Delta-E= -0.000000003587 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08227334597 IErMin= 9 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.434D-02-0.117D-02-0.110D-02 0.129D-01 0.272D-01 Coeff-Com: 0.127D+00 0.457D+00 0.380D+00 Coeff: 0.229D-02-0.434D-02-0.117D-02-0.110D-02 0.129D-01 0.272D-01 Coeff: 0.127D+00 0.457D+00 0.380D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=9.06D-06 DE=-3.59D-09 OVMax= 2.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.99D-01 2.20D+00 5.29D-01 7.84D-01 6.87D-01 CP: 5.30D-01 7.71D-01 8.67D-01 6.34D-01 E= -2210.08227334803 Delta-E= -0.000000002063 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08227334803 IErMin=10 ErrMin= 6.50D-07 ErrMax= 6.50D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.393D-03-0.101D-02-0.436D-02-0.472D-02-0.171D-02 Coeff-Com: 0.254D-01 0.178D+00 0.230D+00 0.579D+00 Coeff: 0.227D-03-0.393D-03-0.101D-02-0.436D-02-0.472D-02-0.171D-02 Coeff: 0.254D-01 0.178D+00 0.230D+00 0.579D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.74D-06 DE=-2.06D-09 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.99D-01 2.20D+00 5.29D-01 7.83D-01 6.89D-01 CP: 5.29D-01 7.93D-01 9.11D-01 6.63D-01 9.20D-01 E= -2210.08227334831 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08227334831 IErMin=11 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-03 0.701D-03-0.377D-03-0.250D-02-0.577D-02-0.669D-02 Coeff-Com: -0.116D-01 0.123D-01 0.704D-01 0.344D+00 0.600D+00 Coeff: -0.357D-03 0.701D-03-0.377D-03-0.250D-02-0.577D-02-0.669D-02 Coeff: -0.116D-01 0.123D-01 0.704D-01 0.344D+00 0.600D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=1.41D-06 DE=-2.79D-10 OVMax= 9.99D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 9.99D-01 2.20D+00 5.29D-01 7.83D-01 6.89D-01 CP: 5.30D-01 8.00D-01 9.40D-01 6.87D-01 1.01D+00 CP: 8.95D-01 E= -2210.08227334838 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08227334838 IErMin=12 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.628D-03-0.971D-04-0.105D-02-0.364D-02-0.470D-02 Coeff-Com: -0.142D-01-0.236D-01 0.157D-01 0.149D+00 0.474D+00 0.408D+00 Coeff: -0.325D-03 0.628D-03-0.971D-04-0.105D-02-0.364D-02-0.470D-02 Coeff: -0.142D-01-0.236D-01 0.157D-01 0.149D+00 0.474D+00 0.408D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=7.79D-07 DE=-6.73D-11 OVMax= 4.50D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 9.99D-01 2.20D+00 5.29D-01 7.83D-01 6.89D-01 CP: 5.30D-01 8.01D-01 9.42D-01 7.10D-01 1.03D+00 CP: 9.91D-01 6.20D-01 E= -2210.08227334846 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08227334846 IErMin=13 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.269D-03 0.536D-05-0.209D-03-0.125D-02-0.175D-02 Coeff-Com: -0.685D-02-0.169D-01-0.168D-02 0.273D-01 0.208D+00 0.290D+00 Coeff-Com: 0.503D+00 Coeff: -0.140D-03 0.269D-03 0.536D-05-0.209D-03-0.125D-02-0.175D-02 Coeff: -0.685D-02-0.169D-01-0.168D-02 0.273D-01 0.208D+00 0.290D+00 Coeff: 0.503D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.76D-07 DE=-7.64D-11 OVMax= 2.17D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.99D-01 2.20D+00 5.29D-01 7.83D-01 6.89D-01 CP: 5.31D-01 8.00D-01 9.44D-01 7.22D-01 1.05D+00 CP: 9.89D-01 7.35D-01 8.15D-01 E= -2210.08227334850 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08227334850 IErMin=14 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-05 0.108D-04 0.334D-04 0.154D-03 0.156D-03-0.239D-04 Coeff-Com: -0.808D-03-0.511D-02-0.627D-02-0.227D-01 0.848D-02 0.893D-01 Coeff-Com: 0.361D+00 0.576D+00 Coeff: -0.642D-05 0.108D-04 0.334D-04 0.154D-03 0.156D-03-0.239D-04 Coeff: -0.808D-03-0.511D-02-0.627D-02-0.227D-01 0.848D-02 0.893D-01 Coeff: 0.361D+00 0.576D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=1.73D-07 DE=-4.00D-11 OVMax= 1.43D-06 SCF Done: E(RB+HF-LYP) = -2210.08227335 A.U. after 14 cycles Convg = 0.8503D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521059013481D+03 PE=-1.266563918451D+04 EE= 5.293563287722D+03 Leave Link 502 at Wed Jul 30 14:45:02 2008, MaxMem= 1009254400 cpu: 2142.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 14:45:23 2008, MaxMem= 1009254400 cpu: 40.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 14:45:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 14:48:07 2008, MaxMem= 1009254400 cpu: 566.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.66227477D-02 7.24825359D-03-3.95226742D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000184678 -0.000216702 -0.000095990 2 29 -0.000183654 -0.000179546 -0.000286670 3 29 0.000074016 -0.000154320 -0.000257874 4 29 0.000381494 0.000076962 0.000294729 5 29 -0.000192539 -0.000024305 -0.000024289 6 29 -0.000454805 0.000234868 -0.000129806 7 29 0.000498697 -0.000325200 0.000458472 8 29 0.000487767 -0.000077983 -0.000257029 9 29 -0.000331920 0.000533683 0.000463129 10 29 -0.000330472 0.000169172 -0.000133236 11 7 -0.000281191 -0.000046246 -0.000020767 12 6 0.000102656 0.000025686 0.000037149 13 6 0.000082081 0.000017202 -0.000034380 14 6 0.000016302 -0.000028555 0.000033858 15 1 -0.000013541 0.000018014 -0.000003829 16 6 -0.000082002 -0.000026344 -0.000008249 17 1 0.000018509 -0.000014128 -0.000028653 18 6 0.000017580 0.000048051 -0.000060744 19 1 -0.000025872 -0.000007778 0.000038783 20 1 0.000019675 -0.000015712 -0.000001009 21 1 0.000012539 -0.000006817 0.000016404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533683 RMS 0.000205214 Leave Link 716 at Wed Jul 30 14:48:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000343780 RMS 0.000064149 Search for a local minimum. Step number 100 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 96 97 98 99100 Trust test= 4.22D-01 RLast= 2.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00093 0.00155 0.00219 0.00269 Eigenvalues --- 0.00652 0.00824 0.00895 0.00930 0.01240 Eigenvalues --- 0.01528 0.01912 0.02059 0.02065 0.02099 Eigenvalues --- 0.02115 0.02142 0.02178 0.02212 0.02380 Eigenvalues --- 0.02861 0.03141 0.03335 0.04155 0.05529 Eigenvalues --- 0.06269 0.07257 0.07344 0.07882 0.08828 Eigenvalues --- 0.09273 0.09539 0.09822 0.10852 0.11294 Eigenvalues --- 0.11476 0.11994 0.14333 0.16001 0.16005 Eigenvalues --- 0.16022 0.16141 0.17088 0.22035 0.22455 Eigenvalues --- 0.24512 0.33179 0.33627 0.33962 0.33971 Eigenvalues --- 0.36433 0.41064 0.43916 0.45424 0.45919 Eigenvalues --- 0.54587 0.620751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16354560D-05. Quartic linear search produced a step of -0.35315. Iteration 1 RMS(Cart)= 0.05191564 RMS(Int)= 0.00185600 Iteration 2 RMS(Cart)= 0.00158625 RMS(Int)= 0.00003601 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72949 -0.00013 0.00349 -0.00034 0.00315 4.73264 R2 4.99386 0.00001 -0.00002 -0.00254 -0.00254 4.99132 R3 7.32484 -0.00001 0.00243 0.00193 0.00433 7.32918 R4 4.74949 0.00017 -0.00128 -0.00139 -0.00269 4.74680 R5 3.86953 0.00005 -0.00013 0.00030 0.00017 3.86970 R6 7.51965 0.00002 -0.00034 -0.00180 -0.00213 7.51751 R7 4.65746 -0.00024 0.00011 0.00195 0.00206 4.65951 R8 5.18159 -0.00009 -0.00449 0.00274 -0.00176 5.17983 R9 4.70621 0.00005 0.00164 -0.00160 0.00004 4.70625 R10 4.72001 0.00002 -0.00447 0.00342 -0.00103 4.71898 R11 4.83926 -0.00010 -0.00247 0.00351 0.00104 4.84029 R12 4.81683 -0.00004 0.00264 0.00109 0.00373 4.82056 R13 4.69698 0.00014 -0.00004 0.00073 0.00068 4.69766 R14 4.65562 -0.00013 -0.00103 -0.00070 -0.00173 4.65389 R15 4.68388 -0.00002 -0.00377 0.00450 0.00074 4.68462 R16 4.84137 0.00013 0.00256 -0.00189 0.00066 4.84203 R17 4.78459 -0.00017 0.00691 -0.00252 0.00440 4.78899 R18 4.81168 -0.00003 -0.00352 0.00101 -0.00253 4.80915 R19 4.96178 -0.00018 0.00349 0.00270 0.00620 4.96798 R20 4.59378 -0.00030 -0.00047 0.00232 0.00181 4.59559 R21 4.62939 0.00011 -0.00060 -0.00023 -0.00081 4.62858 R22 4.70726 0.00004 0.00104 -0.00198 -0.00093 4.70634 R23 4.73346 -0.00034 -0.00058 0.00505 0.00449 4.73794 R24 4.75352 -0.00015 -0.00358 -0.00055 -0.00412 4.74940 R25 4.88662 -0.00010 0.00094 -0.00075 0.00020 4.88682 R26 2.57257 0.00001 0.00013 -0.00014 -0.00001 2.57256 R27 2.57377 -0.00002 -0.00001 0.00006 0.00005 2.57382 R28 2.65242 -0.00005 -0.00008 0.00010 0.00002 2.65244 R29 2.05195 -0.00001 0.00000 0.00004 0.00004 2.05199 R30 2.65228 0.00004 0.00002 -0.00004 -0.00002 2.65226 R31 2.05160 -0.00003 0.00000 0.00003 0.00003 2.05163 R32 2.66054 0.00001 0.00001 -0.00005 -0.00004 2.66050 R33 2.05126 -0.00005 -0.00002 0.00002 -0.00001 2.05125 R34 2.66059 0.00004 0.00001 -0.00001 0.00000 2.66059 R35 2.05119 -0.00001 -0.00001 0.00001 0.00000 2.05119 R36 2.05320 -0.00002 -0.00001 0.00002 0.00001 2.05321 A1 1.37929 -0.00003 -0.00108 0.00039 -0.00070 1.37860 A2 2.65873 -0.00001 -0.00801 -0.00102 -0.00915 2.64958 A3 1.03335 -0.00005 -0.00003 0.00024 0.00022 1.03357 A4 2.32486 0.00005 0.00299 -0.00420 -0.00116 2.32370 A5 2.19334 0.00003 0.00883 -0.00153 0.00738 2.20072 A6 2.58789 -0.00001 0.00735 0.00206 0.00956 2.59745 A7 1.37133 -0.00003 0.00032 0.00053 0.00086 1.37219 A8 1.01686 0.00005 0.00006 -0.00022 -0.00015 1.01671 A9 1.76261 -0.00002 -0.00113 0.00049 -0.00065 1.76196 A10 1.63138 -0.00003 -0.00023 0.00021 -0.00001 1.63137 A11 1.45155 0.00003 0.00022 -0.00083 -0.00059 1.45096 A12 1.07744 0.00003 0.00019 -0.00055 -0.00035 1.07709 A13 1.69323 0.00001 -0.00026 -0.00101 -0.00128 1.69195 A14 2.24582 0.00001 0.00028 0.00009 0.00037 2.24619 A15 2.01095 0.00005 -0.00275 -0.00013 -0.00289 2.00806 A16 1.74446 0.00001 -0.00084 0.00057 -0.00025 1.74421 A17 1.07420 0.00008 -0.00117 0.00040 -0.00076 1.07343 A18 1.43399 0.00000 -0.00030 -0.00056 -0.00086 1.43313 A19 2.64482 -0.00001 0.00139 -0.00092 0.00047 2.64529 A20 1.95824 0.00000 -0.00065 0.00053 -0.00012 1.95812 A21 2.05361 -0.00004 0.00243 -0.00032 0.00210 2.05571 A22 1.68705 -0.00006 0.00049 -0.00002 0.00046 1.68751 A23 1.97311 -0.00002 -0.00088 0.00091 0.00003 1.97314 A24 2.09999 0.00002 0.00024 -0.00041 -0.00017 2.09982 A25 2.21054 0.00007 0.00082 -0.00060 0.00024 2.21078 A26 1.74736 -0.00001 0.00107 0.00001 0.00109 1.74845 A27 1.46933 0.00001 0.00070 -0.00015 0.00057 1.46990 A28 1.09921 -0.00001 -0.00004 -0.00053 -0.00055 1.09866 A29 2.73023 0.00003 0.00166 0.00001 0.00165 2.73188 A30 2.05647 0.00006 -0.00049 -0.00031 -0.00081 2.05567 A31 2.03660 0.00004 -0.00102 -0.00130 -0.00232 2.03429 A32 1.70231 0.00005 -0.00150 -0.00027 -0.00177 1.70054 A33 2.04044 0.00002 -0.00070 0.00116 0.00045 2.04089 A34 1.75031 -0.00001 -0.00158 0.00040 -0.00117 1.74914 A35 1.67145 0.00005 0.00013 -0.00097 -0.00084 1.67060 A36 1.71495 -0.00001 0.00009 -0.00026 -0.00015 1.71480 A37 1.07111 0.00001 -0.00023 -0.00064 -0.00086 1.07025 A38 1.43551 -0.00001 0.00078 0.00025 0.00103 1.43654 A39 2.10092 -0.00011 0.00011 0.00086 0.00097 2.10189 A40 2.48652 0.00000 0.00049 -0.00022 0.00025 2.48677 A41 2.01744 0.00006 -0.00128 -0.00038 -0.00167 2.01576 A42 2.01913 0.00001 -0.00009 -0.00041 -0.00052 2.01862 A43 1.69760 0.00002 -0.00095 0.00024 -0.00073 1.69686 A44 2.02427 0.00005 -0.00124 0.00061 -0.00064 2.02363 A45 2.54717 -0.00005 -0.00151 0.00153 0.00004 2.54721 A46 2.01719 -0.00007 -0.00185 0.00122 -0.00063 2.01656 A47 2.05145 -0.00007 0.00064 0.00166 0.00231 2.05376 A48 1.69207 0.00001 -0.00126 0.00124 -0.00001 1.69206 A49 2.10999 -0.00026 -0.00163 0.00238 0.00075 2.11074 A50 2.09990 0.00026 0.00169 -0.00243 -0.00074 2.09916 A51 2.07329 0.00000 -0.00006 0.00006 0.00000 2.07329 A52 2.13402 -0.00001 -0.00002 -0.00001 -0.00003 2.13399 A53 2.03040 0.00001 -0.00003 0.00009 0.00006 2.03046 A54 2.11877 0.00000 0.00004 -0.00008 -0.00003 2.11873 A55 2.13343 0.00002 0.00006 -0.00004 0.00001 2.13344 A56 2.03056 0.00000 -0.00002 0.00002 0.00000 2.03056 A57 2.11920 -0.00002 -0.00004 0.00002 -0.00002 2.11918 A58 2.07519 0.00003 0.00006 -0.00004 0.00002 2.07521 A59 2.09063 -0.00003 -0.00005 0.00003 -0.00002 2.09061 A60 2.11736 0.00000 -0.00001 0.00001 0.00000 2.11736 A61 2.07554 -0.00003 -0.00002 0.00000 -0.00002 2.07552 A62 2.09044 0.00002 -0.00001 0.00002 0.00001 2.09045 A63 2.11720 0.00001 0.00003 -0.00002 0.00001 2.11721 A64 2.07490 -0.00002 -0.00002 0.00004 0.00002 2.07492 A65 2.10433 0.00000 0.00000 0.00002 0.00002 2.10435 A66 2.10395 0.00001 0.00002 -0.00006 -0.00004 2.10391 D1 -0.90212 -0.00002 -0.00050 -0.00049 -0.00101 -0.90313 D2 0.34502 0.00004 -0.00053 -0.00058 -0.00112 0.34390 D3 2.66842 -0.00002 -0.00405 0.00823 0.00399 2.67241 D4 -2.36763 0.00003 -0.00409 0.00814 0.00387 -2.36375 D5 0.27143 0.00000 -0.00154 -0.00308 -0.00461 0.26682 D6 -0.99054 -0.00011 0.00062 0.00005 0.00067 -0.98987 D7 -2.22448 0.00003 -0.01272 -0.00506 -0.01783 -2.24231 D8 2.79673 -0.00007 -0.01056 -0.00193 -0.01255 2.78418 D9 -0.65757 0.00002 -0.00153 0.00117 -0.00036 -0.65793 D10 0.39506 -0.00001 0.00026 0.00071 0.00098 0.39604 D11 2.24401 0.00001 -0.00490 -0.00371 -0.00869 2.23532 D12 -2.98654 -0.00002 -0.00312 -0.00417 -0.00735 -2.99389 D13 1.43677 -0.00002 -0.00010 0.00109 0.00097 1.43774 D14 0.11687 0.00003 0.00033 -0.00012 0.00021 0.11708 D15 -2.69137 0.00001 0.00874 -0.00594 0.00259 -2.68878 D16 2.27192 0.00006 0.00916 -0.00715 0.00183 2.27375 D17 -1.55067 -0.00006 -0.02570 -0.09369 -0.11932 -1.66998 D18 1.59477 -0.00006 -0.02807 -0.09459 -0.12259 1.47219 D19 3.00867 -0.00001 -0.02076 -0.08589 -0.10674 2.90192 D20 -0.12908 -0.00002 -0.02312 -0.08679 -0.11001 -0.23910 D21 2.11753 -0.00005 -0.02662 -0.08319 -0.10988 2.00764 D22 -1.02022 -0.00006 -0.02898 -0.08410 -0.11315 -1.13337 D23 1.25324 0.00002 -0.03599 -0.08136 -0.11726 1.13598 D24 -1.88451 0.00001 -0.03836 -0.08227 -0.12053 -2.00504 D25 -0.52285 -0.00002 0.00109 0.00063 0.00172 -0.52113 D26 0.47794 0.00002 0.00094 0.00006 0.00101 0.47895 D27 0.22797 0.00004 -0.00241 -0.00156 -0.00396 0.22401 D28 -0.98751 0.00002 -0.00105 -0.00052 -0.00157 -0.98908 D29 0.01665 -0.00005 -0.00402 0.00401 0.00000 0.01665 D30 -1.01548 0.00004 -0.00154 0.00215 0.00061 -1.01487 D31 1.53673 -0.00005 0.00100 0.00026 0.00126 1.53798 D32 0.27922 -0.00002 0.00251 -0.00306 -0.00054 0.27868 D33 -0.80827 0.00005 0.00168 -0.00170 -0.00003 -0.80830 D34 0.19442 0.00006 0.00004 -0.00073 -0.00069 0.19373 D35 0.26644 0.00000 0.00146 -0.00181 -0.00036 0.26608 D36 1.26913 0.00001 -0.00017 -0.00084 -0.00102 1.26811 D37 1.78637 0.00007 0.00078 -0.00041 0.00039 1.78676 D38 0.62440 0.00000 0.00069 0.00062 0.00131 0.62571 D39 1.13693 0.00005 0.00033 -0.00023 0.00012 1.13705 D40 -0.02504 -0.00002 0.00025 0.00079 0.00104 -0.02400 D41 -2.02594 -0.00002 0.00059 -0.00054 0.00006 -2.02588 D42 0.10236 -0.00001 0.00133 -0.00055 0.00076 0.10312 D43 -1.29725 -0.00004 -0.00039 0.00025 -0.00012 -1.29737 D44 0.83105 -0.00002 0.00035 0.00024 0.00058 0.83163 D45 -0.25429 0.00000 -0.00039 0.00143 0.00104 -0.25325 D46 -1.46057 -0.00003 -0.00012 0.00055 0.00042 -1.46015 D47 0.63403 0.00002 -0.00009 0.00114 0.00105 0.63507 D48 -0.57225 -0.00002 0.00018 0.00025 0.00043 -0.57182 D49 0.55197 0.00000 -0.00403 0.00204 -0.00199 0.54997 D50 -0.63812 0.00005 -0.00472 0.00139 -0.00334 -0.64146 D51 -0.26191 0.00000 -0.00124 0.00173 0.00050 -0.26141 D52 -1.45200 0.00004 -0.00193 0.00109 -0.00084 -1.45284 D53 -1.12168 -0.00012 0.00392 0.00523 0.00914 -1.11254 D54 0.15287 -0.00004 0.00357 0.00236 0.00592 0.15879 D55 -0.41589 -0.00002 0.00233 0.00382 0.00614 -0.40975 D56 0.85866 0.00006 0.00197 0.00095 0.00292 0.86159 D57 1.96273 0.00001 0.00217 -0.00089 0.00128 1.96401 D58 1.26455 -0.00001 0.00290 -0.00045 0.00244 1.26700 D59 0.74398 -0.00002 0.00371 -0.00172 0.00199 0.74597 D60 0.04581 -0.00005 0.00443 -0.00128 0.00315 0.04896 D61 0.25835 0.00000 0.00040 -0.00136 -0.00096 0.25739 D62 1.31144 -0.00001 0.00062 -0.00062 0.00001 1.31145 D63 -0.87301 0.00002 -0.00140 -0.00189 -0.00328 -0.87629 D64 0.18008 0.00001 -0.00117 -0.00115 -0.00231 0.17776 D65 -1.00492 0.00004 0.00445 -0.00311 0.00132 -1.00360 D66 -0.18674 0.00006 0.00349 -0.00319 0.00030 -0.18644 D67 0.06155 -0.00006 0.00355 -0.00057 0.00299 0.06454 D68 0.87973 -0.00003 0.00260 -0.00065 0.00197 0.88169 D69 2.38993 0.00004 0.00163 -0.00137 0.00024 2.39017 D70 0.58821 0.00001 0.00200 -0.00309 -0.00109 0.58712 D71 0.60495 0.00003 -0.00067 0.00073 0.00006 0.60501 D72 -1.19678 0.00001 -0.00030 -0.00098 -0.00127 -1.19805 D73 -0.60411 0.00000 -0.00239 -0.00086 -0.00324 -0.60736 D74 0.62733 0.00005 -0.00185 -0.00184 -0.00370 0.62363 D75 -1.47793 0.00001 -0.00285 -0.00028 -0.00313 -1.48107 D76 -0.24649 0.00007 -0.00231 -0.00127 -0.00359 -0.25007 D77 -0.86240 -0.00004 0.00120 0.00040 0.00159 -0.86080 D78 0.17147 -0.00002 -0.00027 -0.00010 -0.00038 0.17109 D79 0.24247 -0.00005 0.00244 0.00068 0.00312 0.24560 D80 1.27634 -0.00002 0.00098 0.00018 0.00115 1.27749 D81 1.29999 0.00004 0.00021 0.00028 0.00050 1.30049 D82 0.21327 -0.00002 -0.00020 0.00137 0.00117 0.21443 D83 0.24463 -0.00004 0.00232 0.00100 0.00332 0.24796 D84 -0.84209 -0.00009 0.00191 0.00208 0.00399 -0.83810 D85 -0.62072 0.00006 -0.00291 0.00031 -0.00259 -0.62331 D86 0.58726 0.00004 -0.00440 0.00092 -0.00348 0.58378 D87 -1.44810 0.00008 -0.00088 -0.00153 -0.00239 -1.45049 D88 -0.24012 0.00007 -0.00236 -0.00092 -0.00328 -0.24340 D89 -2.09797 0.00011 0.00093 -0.00198 -0.00107 -2.09904 D90 0.12154 0.00002 -0.00056 -0.00028 -0.00085 0.12069 D91 -1.39366 0.00010 0.00073 -0.00256 -0.00183 -1.39549 D92 0.82586 0.00000 -0.00076 -0.00086 -0.00161 0.82424 D93 0.43730 -0.00006 -0.00174 0.00361 0.00184 0.43914 D94 -0.28190 -0.00005 0.00097 0.00106 0.00202 -0.27988 D95 -0.42902 0.00004 -0.00184 0.00278 0.00094 -0.42808 D96 -1.14822 0.00006 0.00087 0.00023 0.00112 -1.14710 D97 -3.13813 0.00000 -0.00232 -0.00103 -0.00336 -3.14149 D98 0.00300 -0.00001 -0.00236 -0.00075 -0.00311 -0.00011 D99 -0.00032 0.00000 0.00000 -0.00015 -0.00014 -0.00046 D100 3.14081 -0.00001 -0.00003 0.00014 0.00011 3.14092 D101 3.13763 0.00001 0.00233 0.00091 0.00324 3.14087 D102 -0.00439 -0.00001 0.00204 0.00074 0.00278 -0.00162 D103 -0.00020 0.00000 0.00001 0.00002 0.00004 -0.00016 D104 3.14097 -0.00001 -0.00028 -0.00015 -0.00043 3.14054 D105 0.00043 0.00000 0.00003 0.00012 0.00014 0.00057 D106 -3.14142 0.00000 -0.00003 0.00009 0.00007 -3.14136 D107 -3.14068 0.00001 0.00006 -0.00018 -0.00012 -3.14080 D108 0.00066 0.00001 0.00001 -0.00021 -0.00020 0.00046 D109 0.00059 -0.00001 -0.00006 0.00013 0.00007 0.00066 D110 -3.14073 -0.00001 -0.00006 0.00025 0.00019 -3.14054 D111 -3.14055 0.00001 0.00025 0.00031 0.00055 -3.14000 D112 0.00132 0.00000 0.00025 0.00043 0.00067 0.00199 D113 -0.00003 -0.00001 -0.00007 0.00004 -0.00003 -0.00006 D114 3.14126 0.00000 0.00003 -0.00008 -0.00005 3.14122 D115 -3.14135 0.00000 -0.00002 0.00006 0.00004 -3.14131 D116 -0.00006 0.00001 0.00009 -0.00006 0.00003 -0.00004 D117 -0.00046 0.00001 0.00009 -0.00016 -0.00007 -0.00053 D118 3.14144 0.00000 -0.00002 -0.00004 -0.00005 3.14138 D119 3.14085 0.00002 0.00009 -0.00028 -0.00019 3.14067 D120 -0.00044 0.00000 -0.00002 -0.00015 -0.00017 -0.00061 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.246426 0.001800 NO RMS Displacement 0.052285 0.001200 NO Predicted change in Energy=-9.013123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 14:48:29 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.613511 -0.264929 -0.065077 2 29 0 -0.853743 0.152147 6.431664 3 29 0 2.247402 -0.435418 4.010319 4 29 0 -1.934376 0.274228 4.218736 5 29 0 -0.068903 -1.332903 4.265563 6 29 0 1.101862 -1.566485 2.018070 7 29 0 -1.018520 -0.375717 2.008717 8 29 0 -0.961360 2.034908 2.631733 9 29 0 1.197759 0.879824 2.093125 10 29 0 0.417522 1.160812 4.542541 11 7 0 0.303848 -0.142051 -2.085550 12 6 0 1.321406 0.178052 -2.931336 13 6 0 -0.931806 -0.380351 -2.606548 14 6 0 1.140577 0.270145 -4.320199 15 1 0 2.289011 0.360496 -2.473556 16 6 0 -1.190408 -0.306779 -3.984068 17 1 0 -1.713388 -0.633130 -1.896670 18 6 0 -0.137066 0.023779 -4.857827 19 1 0 1.980613 0.528261 -4.957359 20 1 0 -2.190997 -0.503595 -4.355922 21 1 0 -0.307633 0.087902 -5.928948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673412 0.000000 3 Cu 4.394033 3.978096 0.000000 4 Cu 5.013330 2.465709 4.246682 0.000000 5 Cu 4.512284 2.741047 2.497178 2.462733 0.000000 6 Cu 2.504404 5.124246 2.561373 4.177308 2.544893 7 Cu 2.641292 4.457382 3.830956 2.478993 2.628942 8 Cu 3.878434 4.242151 4.277752 2.562291 3.848120 9 Cu 2.511900 4.853977 2.550931 3.833437 3.349639 10 Cu 4.827142 2.490443 2.485895 2.534227 2.555767 11 N 2.047755 8.600552 6.404927 6.702758 6.472535 12 C 2.985429 9.612373 7.029964 7.857029 7.484070 13 C 2.976642 9.054221 7.341207 6.929511 6.991271 14 C 4.320898 10.935894 8.433292 9.075724 8.817478 15 H 2.999871 9.445806 6.532676 7.913989 7.337785 16 C 4.314437 10.431272 8.703179 8.256940 8.388512 17 H 2.984085 8.409328 7.114737 6.186302 6.416162 18 C 4.859750 11.312945 9.194595 9.256190 9.223963 19 H 5.141259 11.742439 9.023254 9.979599 9.629473 20 H 5.131625 10.889915 9.470904 8.613688 8.917457 21 H 5.946258 12.372837 10.275754 10.278935 10.295812 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.431880 0.000000 8 Cu 4.195652 2.490487 0.000000 9 Cu 2.449339 2.548608 2.507211 0.000000 10 Cu 3.778813 3.292932 2.513274 2.585994 0.000000 11 N 4.416508 4.308860 5.347210 4.393704 6.755884 12 C 5.252450 5.494182 6.293383 5.074740 7.592211 13 C 5.189394 4.616082 5.768356 5.311310 7.436756 14 C 6.599119 6.718185 7.474080 6.442492 8.936681 15 H 5.029641 5.618945 6.279533 4.723887 7.305382 16 C 6.547292 5.995646 7.021736 6.636539 8.800132 17 H 4.911413 3.975067 5.309464 5.165489 7.015871 18 C 7.165323 6.934406 7.798564 7.129538 9.485111 19 H 7.335992 7.637944 8.277651 7.102520 9.648393 20 H 7.252616 6.472996 7.535471 7.415371 9.421107 21 H 8.238858 7.982909 8.803604 8.200427 10.551260 11 12 13 14 15 11 N 0.000000 12 C 1.361339 0.000000 13 C 1.362007 2.343984 0.000000 14 C 2.421503 1.403609 2.766679 0.000000 15 H 2.084221 1.085868 3.307598 2.176501 0.000000 16 C 2.421633 2.766318 1.403514 2.424730 3.851397 17 H 2.084724 3.307344 1.085677 3.851560 4.164047 18 C 2.812014 2.421220 2.421403 1.407874 3.418183 19 H 3.392366 2.159159 3.851502 1.085476 2.508492 20 H 3.392573 3.851111 2.158949 3.420428 4.935628 21 H 3.898525 3.412854 3.412799 2.172233 4.330889 16 17 18 19 20 16 C 0.000000 17 H 2.176521 0.000000 18 C 1.407925 3.418300 0.000000 19 H 3.420520 4.935817 2.179213 0.000000 20 H 1.085444 2.508547 2.179143 4.339214 0.000000 21 H 2.172009 4.330739 1.086511 2.524672 2.524151 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3034052 0.0880780 0.0813549 Leave Link 202 at Wed Jul 30 14:48:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.4558148663 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 14:48:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 14:49:10 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 14:49:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.60437625735 Leave Link 401 at Wed Jul 30 14:49:48 2008, MaxMem= 1009254400 cpu: 50.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07222481925 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07222481925 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.04D-03 MaxDP=2.24D-02 OVMax= 2.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.18D-04 CP: 1.00D+00 E= -2210.07694769656 Delta-E= -0.004722877306 Rises=F Damp=T DIIS: error= 3.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07694769656 IErMin= 2 ErrMin= 3.31D-03 ErrMax= 3.31D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=1.28D-02 DE=-4.72D-03 OVMax= 5.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 9.99D-01 2.17D+00 E= -2210.08208684319 Delta-E= -0.005139146626 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08208684319 IErMin= 3 ErrMin= 5.08D-04 ErrMax= 5.08D-04 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 Coeff-Com: -0.795D+00 0.149D+01 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.791D+00 0.148D+01 0.307D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.67D-03 DE=-5.14D-03 OVMax= 2.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.47D-05 CP: 1.00D+00 2.19D+00 4.91D-01 E= -2210.08227270193 Delta-E= -0.000185858748 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08227270193 IErMin= 4 ErrMin= 8.51D-05 ErrMax= 8.51D-05 EMaxC= 1.00D-01 BMatC= 9.91D-06 BMatP= 2.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+00 0.310D+00 0.170D+00 0.689D+00 Coeff: -0.169D+00 0.310D+00 0.170D+00 0.689D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=6.88D-04 DE=-1.86D-04 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 2.20D+00 4.86D-01 6.80D-01 E= -2210.08227841752 Delta-E= -0.000005715588 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08227841752 IErMin= 5 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 9.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-01 0.558D-01 0.833D-01 0.460D+00 0.433D+00 Coeff: -0.319D-01 0.558D-01 0.833D-01 0.460D+00 0.433D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.36D-04 DE=-5.72D-06 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 2.20D+00 4.91D-01 7.65D-01 6.07D-01 E= -2210.08228142729 Delta-E= -0.000003009770 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08228142729 IErMin= 6 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-02-0.208D-01 0.367D-01 0.241D+00 0.348D+00 0.385D+00 Coeff: 0.989D-02-0.208D-01 0.367D-01 0.241D+00 0.348D+00 0.385D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=1.54D-04 DE=-3.01D-06 OVMax= 3.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 2.20D+00 5.04D-01 7.71D-01 6.57D-01 CP: 5.26D-01 E= -2210.08228235672 Delta-E= -0.000000929424 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08228235672 IErMin= 7 ErrMin= 9.45D-06 ErrMax= 9.45D-06 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.232D-01 0.112D-01 0.809D-01 0.171D+00 0.263D+00 Coeff-Com: 0.485D+00 Coeff: 0.119D-01-0.232D-01 0.112D-01 0.809D-01 0.171D+00 0.263D+00 Coeff: 0.485D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=6.96D-05 DE=-9.29D-07 OVMax= 1.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 2.20D+00 5.11D-01 7.76D-01 6.47D-01 CP: 5.42D-01 6.68D-01 E= -2210.08228243009 Delta-E= -0.000000073370 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08228243009 IErMin= 8 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 9.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-02-0.125D-01 0.209D-02 0.207D-01 0.637D-01 0.120D+00 Coeff-Com: 0.324D+00 0.476D+00 Coeff: 0.648D-02-0.125D-01 0.209D-02 0.207D-01 0.637D-01 0.120D+00 Coeff: 0.324D+00 0.476D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.78D-05 DE=-7.34D-08 OVMax= 4.98D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.84D-07 CP: 1.00D+00 2.20D+00 5.11D-01 7.76D-01 6.57D-01 CP: 5.51D-01 6.59D-01 5.57D-01 E= -2210.08228243970 Delta-E= -0.000000009610 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08228243970 IErMin= 9 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.519D-02-0.601D-03 0.181D-02 0.174D-01 0.430D-01 Coeff-Com: 0.149D+00 0.357D+00 0.435D+00 Coeff: 0.273D-02-0.519D-02-0.601D-03 0.181D-02 0.174D-01 0.430D-01 Coeff: 0.149D+00 0.357D+00 0.435D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=1.18D-05 DE=-9.61D-09 OVMax= 2.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 2.20D+00 5.10D-01 7.77D-01 6.60D-01 CP: 5.63D-01 6.66D-01 6.45D-01 6.44D-01 E= -2210.08228244289 Delta-E= -0.000000003193 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08228244289 IErMin=10 ErrMin= 5.84D-07 ErrMax= 5.84D-07 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-03-0.149D-02-0.878D-03-0.285D-02 0.145D-02 0.968D-02 Coeff-Com: 0.533D-01 0.176D+00 0.298D+00 0.466D+00 Coeff: 0.797D-03-0.149D-02-0.878D-03-0.285D-02 0.145D-02 0.968D-02 Coeff: 0.533D-01 0.176D+00 0.298D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.16D-06 DE=-3.19D-09 OVMax= 8.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 2.20D+00 5.09D-01 7.77D-01 6.61D-01 CP: 5.63D-01 6.84D-01 6.72D-01 6.33D-01 7.00D-01 E= -2210.08228244328 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08228244328 IErMin=11 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-04-0.669D-04-0.490D-03-0.249D-02-0.224D-02-0.114D-02 Coeff-Com: 0.108D-01 0.561D-01 0.130D+00 0.334D+00 0.475D+00 Coeff: 0.463D-04-0.669D-04-0.490D-03-0.249D-02-0.224D-02-0.114D-02 Coeff: 0.108D-01 0.561D-01 0.130D+00 0.334D+00 0.475D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=2.32D-06 DE=-3.88D-10 OVMax= 5.70D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 2.20D+00 5.10D-01 7.77D-01 6.61D-01 CP: 5.63D-01 6.89D-01 6.79D-01 6.45D-01 7.60D-01 CP: 6.74D-01 E= -2210.08228244329 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08228244329 IErMin=12 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.378D-03-0.116D-03-0.107D-02-0.215D-02-0.315D-02 Coeff-Com: -0.693D-02-0.756D-02 0.165D-01 0.116D+00 0.352D+00 0.536D+00 Coeff: -0.194D-03 0.378D-03-0.116D-03-0.107D-02-0.215D-02-0.315D-02 Coeff: -0.693D-02-0.756D-02 0.165D-01 0.116D+00 0.352D+00 0.536D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=9.81D-07 DE=-1.46D-11 OVMax= 2.64D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 2.20D+00 5.10D-01 7.77D-01 6.61D-01 CP: 5.64D-01 6.88D-01 6.80D-01 6.63D-01 7.76D-01 CP: 7.86D-01 6.32D-01 E= -2210.08228244335 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08228244335 IErMin=12 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.275D-03-0.377D-04-0.536D-03-0.129D-02-0.193D-02 Coeff-Com: -0.578D-02-0.116D-01-0.310D-02 0.503D-01 0.212D+00 0.406D+00 Coeff-Com: 0.357D+00 Coeff: -0.142D-03 0.275D-03-0.377D-04-0.536D-03-0.129D-02-0.193D-02 Coeff: -0.578D-02-0.116D-01-0.310D-02 0.503D-01 0.212D+00 0.406D+00 Coeff: 0.357D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=3.72D-07 DE=-6.09D-11 OVMax= 8.92D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 2.20D+00 5.10D-01 7.77D-01 6.61D-01 CP: 5.64D-01 6.88D-01 6.81D-01 6.66D-01 7.88D-01 CP: 7.74D-01 6.70D-01 5.87D-01 E= -2210.08228244329 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.08228244335 IErMin=14 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.737D-04-0.157D-05-0.783D-04-0.265D-03-0.433D-03 Coeff-Com: -0.174D-02-0.482D-02-0.577D-02 0.468D-02 0.444D-01 0.116D+00 Coeff-Com: 0.198D+00 0.650D+00 Coeff: -0.384D-04 0.737D-04-0.157D-05-0.783D-04-0.265D-03-0.433D-03 Coeff: -0.174D-02-0.482D-02-0.577D-02 0.468D-02 0.444D-01 0.116D+00 Coeff: 0.198D+00 0.650D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.47D-07 DE= 6.37D-11 OVMax= 4.48D-07 SCF Done: E(RB+HF-LYP) = -2210.08228244 A.U. after 14 cycles Convg = 0.6765D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521060146515D+03 PE=-1.266469221034D+04 EE= 5.293093966515D+03 Leave Link 502 at Wed Jul 30 14:59:03 2008, MaxMem= 1009254400 cpu: 2146.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6715 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 14:59:25 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 14:59:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 15:02:09 2008, MaxMem= 1009254400 cpu: 568.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.48594460D-02 1.91784994D-03-3.95512084D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000161699 -0.000296438 -0.000105861 2 29 -0.000183710 -0.000197649 -0.000329614 3 29 0.000041986 -0.000091367 -0.000336630 4 29 0.000482412 0.000113752 0.000295008 5 29 -0.000208239 -0.000012075 -0.000030853 6 29 -0.000448526 0.000270277 -0.000116275 7 29 0.000500622 -0.000381626 0.000503842 8 29 0.000491084 -0.000112553 -0.000355467 9 29 -0.000383695 0.000628322 0.000559224 10 29 -0.000332526 0.000105212 -0.000062388 11 7 -0.000275910 -0.000049494 -0.000023904 12 6 0.000115216 0.000033100 0.000055028 13 6 0.000059631 -0.000000792 -0.000037982 14 6 0.000036439 -0.000022740 0.000024168 15 1 -0.000027690 0.000019836 0.000002135 16 6 -0.000062572 -0.000019375 0.000004018 17 1 0.000018363 0.000004660 -0.000029067 18 6 -0.000001151 0.000043720 -0.000067467 19 1 -0.000021031 -0.000006000 0.000033463 20 1 0.000023497 -0.000020054 0.000000822 21 1 0.000014100 -0.000008715 0.000017800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628322 RMS 0.000226283 Leave Link 716 at Wed Jul 30 15:02:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000383795 RMS 0.000071759 Search for a local minimum. Step number 101 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 97 98 99100101 Trust test= 1.01D+00 RLast= 3.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00094 0.00164 0.00218 0.00280 Eigenvalues --- 0.00655 0.00842 0.00900 0.00925 0.01219 Eigenvalues --- 0.01497 0.01906 0.02059 0.02065 0.02100 Eigenvalues --- 0.02115 0.02142 0.02179 0.02212 0.02379 Eigenvalues --- 0.02860 0.03140 0.03301 0.04133 0.05338 Eigenvalues --- 0.05989 0.06935 0.07376 0.07737 0.08858 Eigenvalues --- 0.09260 0.09540 0.09814 0.10499 0.11104 Eigenvalues --- 0.11302 0.11626 0.14361 0.16001 0.16005 Eigenvalues --- 0.16017 0.16143 0.17179 0.22030 0.22461 Eigenvalues --- 0.24512 0.33179 0.33627 0.33962 0.33970 Eigenvalues --- 0.36427 0.41059 0.43904 0.45425 0.45919 Eigenvalues --- 0.54587 0.621001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33439078D-05. Quartic linear search produced a step of 0.06256. Iteration 1 RMS(Cart)= 0.00859493 RMS(Int)= 0.00004891 Iteration 2 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73264 -0.00014 0.00020 -0.00296 -0.00276 4.72988 R2 4.99132 0.00001 -0.00016 0.00091 0.00075 4.99206 R3 7.32918 -0.00002 0.00027 -0.00580 -0.00553 7.32365 R4 4.74680 0.00020 -0.00017 0.00162 0.00145 4.74825 R5 3.86970 0.00004 0.00001 0.00001 0.00002 3.86971 R6 7.51751 0.00001 -0.00013 -0.00041 -0.00054 7.51697 R7 4.65951 -0.00026 0.00013 -0.00229 -0.00216 4.65735 R8 5.17983 -0.00011 -0.00011 -0.00210 -0.00221 5.17761 R9 4.70625 0.00003 0.00000 0.00122 0.00122 4.70748 R10 4.71898 0.00002 -0.00006 0.00143 0.00137 4.72035 R11 4.84029 -0.00011 0.00006 0.00070 0.00076 4.84105 R12 4.82056 -0.00008 0.00023 -0.00123 -0.00100 4.81956 R13 4.69766 0.00012 0.00004 0.00340 0.00344 4.70110 R14 4.65389 -0.00014 -0.00011 -0.00088 -0.00099 4.65290 R15 4.68462 -0.00003 0.00005 0.00230 0.00235 4.68697 R16 4.84203 0.00013 0.00004 0.00122 0.00127 4.84329 R17 4.78899 -0.00021 0.00028 -0.00427 -0.00400 4.78500 R18 4.80915 -0.00004 -0.00016 0.00376 0.00360 4.81275 R19 4.96798 -0.00019 0.00039 -0.00399 -0.00361 4.96437 R20 4.59559 -0.00033 0.00011 -0.00308 -0.00297 4.59262 R21 4.62858 0.00013 -0.00005 0.00132 0.00127 4.62985 R22 4.70634 0.00004 -0.00006 -0.00113 -0.00119 4.70515 R23 4.73794 -0.00038 0.00028 -0.00273 -0.00245 4.73549 R24 4.74940 -0.00012 -0.00026 0.00008 -0.00018 4.74922 R25 4.88682 -0.00011 0.00001 -0.00203 -0.00201 4.88481 R26 2.57256 0.00001 0.00000 0.00005 0.00005 2.57261 R27 2.57382 -0.00002 0.00000 -0.00003 -0.00003 2.57379 R28 2.65244 -0.00004 0.00000 -0.00004 -0.00004 2.65240 R29 2.05199 -0.00002 0.00000 -0.00001 -0.00001 2.05199 R30 2.65226 0.00003 0.00000 0.00002 0.00002 2.65227 R31 2.05163 -0.00003 0.00000 -0.00002 -0.00002 2.05161 R32 2.66050 0.00002 0.00000 0.00002 0.00002 2.66051 R33 2.05125 -0.00004 0.00000 -0.00002 -0.00002 2.05123 R34 2.66059 0.00005 0.00000 0.00001 0.00001 2.66061 R35 2.05119 -0.00002 0.00000 -0.00001 -0.00001 2.05119 R36 2.05321 -0.00002 0.00000 -0.00001 -0.00001 2.05319 A1 1.37860 -0.00003 -0.00004 0.00069 0.00064 1.37924 A2 2.64958 0.00001 -0.00057 0.00031 -0.00026 2.64932 A3 1.03357 -0.00006 0.00001 0.00020 0.00021 1.03378 A4 2.32370 0.00006 -0.00007 0.00036 0.00029 2.32399 A5 2.20072 0.00002 0.00046 -0.00096 -0.00050 2.20022 A6 2.59745 -0.00003 0.00060 -0.00078 -0.00018 2.59726 A7 1.37219 -0.00004 0.00005 0.00011 0.00017 1.37236 A8 1.01671 0.00006 -0.00001 0.00054 0.00053 1.01724 A9 1.76196 -0.00003 -0.00004 0.00037 0.00033 1.76229 A10 1.63137 -0.00003 0.00000 0.00006 0.00006 1.63143 A11 1.45096 0.00003 -0.00004 0.00033 0.00029 1.45125 A12 1.07709 0.00003 -0.00002 -0.00020 -0.00023 1.07686 A13 1.69195 0.00002 -0.00008 -0.00018 -0.00026 1.69169 A14 2.24619 0.00001 0.00002 -0.00086 -0.00084 2.24535 A15 2.00806 0.00007 -0.00018 0.00230 0.00212 2.01018 A16 1.74421 0.00002 -0.00002 -0.00017 -0.00018 1.74403 A17 1.07343 0.00009 -0.00005 0.00107 0.00103 1.07446 A18 1.43313 0.00001 -0.00005 -0.00017 -0.00023 1.43290 A19 2.64529 -0.00001 0.00003 -0.00012 -0.00009 2.64520 A20 1.95812 0.00000 -0.00001 0.00117 0.00116 1.95928 A21 2.05571 -0.00006 0.00013 -0.00051 -0.00038 2.05534 A22 1.68751 -0.00007 0.00003 -0.00034 -0.00031 1.68720 A23 1.97314 -0.00002 0.00000 0.00025 0.00025 1.97339 A24 2.09982 0.00001 -0.00001 0.00010 0.00009 2.09991 A25 2.21078 0.00007 0.00001 -0.00019 -0.00018 2.21060 A26 1.74845 -0.00001 0.00007 -0.00043 -0.00037 1.74808 A27 1.46990 0.00000 0.00004 -0.00062 -0.00059 1.46932 A28 1.09866 -0.00001 -0.00003 0.00075 0.00071 1.09937 A29 2.73188 0.00003 0.00010 -0.00127 -0.00117 2.73071 A30 2.05567 0.00006 -0.00005 0.00115 0.00110 2.05677 A31 2.03429 0.00004 -0.00014 0.00152 0.00138 2.03567 A32 1.70054 0.00006 -0.00011 0.00115 0.00104 1.70158 A33 2.04089 0.00002 0.00003 0.00025 0.00027 2.04117 A34 1.74914 -0.00002 -0.00007 0.00166 0.00158 1.75072 A35 1.67060 0.00005 -0.00005 0.00092 0.00087 1.67147 A36 1.71480 -0.00002 -0.00001 0.00042 0.00040 1.71520 A37 1.07025 0.00001 -0.00005 0.00099 0.00094 1.07118 A38 1.43654 -0.00002 0.00006 -0.00036 -0.00030 1.43624 A39 2.10189 -0.00012 0.00006 -0.00086 -0.00080 2.10109 A40 2.48677 0.00001 0.00002 -0.00065 -0.00064 2.48613 A41 2.01576 0.00007 -0.00010 0.00143 0.00132 2.01709 A42 2.01862 0.00001 -0.00003 -0.00071 -0.00074 2.01787 A43 1.69686 0.00002 -0.00005 0.00097 0.00092 1.69779 A44 2.02363 0.00006 -0.00004 0.00155 0.00151 2.02514 A45 2.54721 -0.00005 0.00000 -0.00003 -0.00003 2.54717 A46 2.01656 -0.00007 -0.00004 0.00000 -0.00003 2.01653 A47 2.05376 -0.00009 0.00014 -0.00110 -0.00095 2.05281 A48 1.69206 0.00000 0.00000 0.00152 0.00152 1.69359 A49 2.11074 -0.00033 0.00005 -0.00101 -0.00096 2.10978 A50 2.09916 0.00032 -0.00005 0.00098 0.00093 2.10009 A51 2.07329 0.00001 0.00000 0.00003 0.00003 2.07332 A52 2.13399 0.00000 0.00000 -0.00002 -0.00003 2.13397 A53 2.03046 -0.00001 0.00000 -0.00004 -0.00004 2.03042 A54 2.11873 0.00001 0.00000 0.00006 0.00006 2.11880 A55 2.13344 0.00000 0.00000 -0.00002 -0.00002 2.13342 A56 2.03056 0.00001 0.00000 0.00000 0.00000 2.03057 A57 2.11918 -0.00001 0.00000 0.00002 0.00002 2.11919 A58 2.07521 0.00001 0.00000 0.00001 0.00001 2.07522 A59 2.09061 -0.00002 0.00000 -0.00001 -0.00001 2.09060 A60 2.11736 0.00001 0.00000 0.00000 0.00000 2.11737 A61 2.07552 -0.00001 0.00000 0.00000 0.00000 2.07552 A62 2.09045 0.00001 0.00000 0.00001 0.00002 2.09047 A63 2.11721 0.00000 0.00000 -0.00001 -0.00001 2.11720 A64 2.07492 -0.00002 0.00000 0.00000 0.00000 2.07492 A65 2.10435 0.00000 0.00000 -0.00001 -0.00001 2.10435 A66 2.10391 0.00002 0.00000 0.00001 0.00000 2.10391 D1 -0.90313 -0.00002 -0.00006 -0.00008 -0.00014 -0.90327 D2 0.34390 0.00004 -0.00007 -0.00031 -0.00038 0.34352 D3 2.67241 -0.00004 0.00025 0.00003 0.00028 2.67269 D4 -2.36375 0.00002 0.00024 -0.00020 0.00004 -2.36372 D5 0.26682 -0.00001 -0.00029 0.00306 0.00277 0.26958 D6 -0.98987 -0.00012 0.00004 0.00010 0.00014 -0.98973 D7 -2.24231 0.00005 -0.00112 0.00390 0.00278 -2.23953 D8 2.78418 -0.00005 -0.00078 0.00094 0.00016 2.78434 D9 -0.65793 0.00003 -0.00002 0.00131 0.00129 -0.65664 D10 0.39604 -0.00001 0.00006 0.00027 0.00033 0.39637 D11 2.23532 0.00004 -0.00054 0.00158 0.00103 2.23635 D12 -2.99389 0.00000 -0.00046 0.00053 0.00006 -2.99383 D13 1.43774 -0.00001 0.00006 -0.00116 -0.00110 1.43664 D14 0.11708 0.00005 0.00001 -0.00192 -0.00190 0.11518 D15 -2.68878 0.00001 0.00016 -0.00044 -0.00028 -2.68906 D16 2.27375 0.00007 0.00011 -0.00119 -0.00108 2.27267 D17 -1.66998 -0.00004 -0.00746 -0.01141 -0.01887 -1.68886 D18 1.47219 -0.00004 -0.00767 -0.01153 -0.01920 1.45299 D19 2.90192 -0.00001 -0.00668 -0.01122 -0.01790 2.88403 D20 -0.23910 -0.00002 -0.00688 -0.01134 -0.01822 -0.25732 D21 2.00764 -0.00005 -0.00687 -0.01161 -0.01848 1.98917 D22 -1.13337 -0.00005 -0.00708 -0.01173 -0.01880 -1.15218 D23 1.13598 0.00004 -0.00734 -0.01134 -0.01868 1.11730 D24 -2.00504 0.00004 -0.00754 -0.01146 -0.01900 -2.02404 D25 -0.52113 -0.00004 0.00011 -0.00061 -0.00050 -0.52163 D26 0.47895 0.00001 0.00006 -0.00024 -0.00018 0.47878 D27 0.22401 0.00006 -0.00025 0.00212 0.00187 0.22588 D28 -0.98908 0.00002 -0.00010 0.00161 0.00152 -0.98756 D29 0.01665 -0.00004 0.00000 0.00196 0.00196 0.01861 D30 -1.01487 0.00005 0.00004 0.00105 0.00109 -1.01378 D31 1.53798 -0.00005 0.00008 -0.00178 -0.00170 1.53628 D32 0.27868 -0.00001 -0.00003 -0.00321 -0.00324 0.27543 D33 -0.80830 0.00005 0.00000 0.00006 0.00006 -0.80823 D34 0.19373 0.00006 -0.00004 0.00130 0.00126 0.19499 D35 0.26608 0.00000 -0.00002 -0.00100 -0.00102 0.26505 D36 1.26811 0.00001 -0.00006 0.00023 0.00017 1.26828 D37 1.78676 0.00009 0.00002 -0.00010 -0.00008 1.78668 D38 0.62571 0.00001 0.00008 -0.00107 -0.00099 0.62471 D39 1.13705 0.00007 0.00001 -0.00062 -0.00061 1.13644 D40 -0.02400 0.00000 0.00006 -0.00159 -0.00152 -0.02552 D41 -2.02588 -0.00003 0.00000 0.00006 0.00006 -2.02582 D42 0.10312 -0.00001 0.00005 -0.00176 -0.00171 0.10141 D43 -1.29737 -0.00004 -0.00001 -0.00023 -0.00024 -1.29761 D44 0.83163 -0.00002 0.00004 -0.00205 -0.00201 0.82962 D45 -0.25325 -0.00001 0.00007 0.00070 0.00076 -0.25249 D46 -1.46015 -0.00004 0.00003 0.00008 0.00010 -1.46004 D47 0.63507 0.00000 0.00007 0.00156 0.00163 0.63670 D48 -0.57182 -0.00003 0.00003 0.00094 0.00097 -0.57086 D49 0.54997 0.00001 -0.00012 0.00220 0.00208 0.55205 D50 -0.64146 0.00006 -0.00021 0.00279 0.00258 -0.63888 D51 -0.26141 -0.00001 0.00003 0.00074 0.00077 -0.26064 D52 -1.45284 0.00004 -0.00005 0.00132 0.00127 -1.45157 D53 -1.11254 -0.00013 0.00057 -0.00570 -0.00512 -1.11766 D54 0.15879 -0.00006 0.00037 -0.00332 -0.00295 0.15584 D55 -0.40975 -0.00002 0.00038 -0.00303 -0.00264 -0.41239 D56 0.86159 0.00005 0.00018 -0.00065 -0.00047 0.86111 D57 1.96401 0.00001 0.00008 -0.00217 -0.00209 1.96193 D58 1.26700 -0.00002 0.00015 -0.00345 -0.00330 1.26370 D59 0.74597 -0.00004 0.00012 -0.00203 -0.00191 0.74407 D60 0.04896 -0.00006 0.00020 -0.00331 -0.00311 0.04584 D61 0.25739 0.00001 -0.00006 -0.00076 -0.00082 0.25657 D62 1.31145 -0.00001 0.00000 -0.00051 -0.00051 1.31094 D63 -0.87629 0.00003 -0.00021 0.00041 0.00021 -0.87609 D64 0.17776 0.00002 -0.00014 0.00067 0.00052 0.17828 D65 -1.00360 0.00004 0.00008 -0.00106 -0.00098 -1.00458 D66 -0.18644 0.00006 0.00002 -0.00066 -0.00064 -0.18708 D67 0.06454 -0.00006 0.00019 -0.00093 -0.00075 0.06379 D68 0.88169 -0.00004 0.00012 -0.00053 -0.00040 0.88129 D69 2.39017 0.00004 0.00002 -0.00115 -0.00114 2.38903 D70 0.58712 0.00001 -0.00007 -0.00004 -0.00011 0.58701 D71 0.60501 0.00004 0.00000 -0.00131 -0.00131 0.60370 D72 -1.19805 0.00002 -0.00008 -0.00020 -0.00028 -1.19833 D73 -0.60736 -0.00001 -0.00020 0.00221 0.00201 -0.60534 D74 0.62363 0.00005 -0.00023 0.00304 0.00281 0.62644 D75 -1.48107 0.00002 -0.00020 0.00208 0.00189 -1.47918 D76 -0.25007 0.00008 -0.00022 0.00291 0.00268 -0.24739 D77 -0.86080 -0.00005 0.00010 -0.00202 -0.00192 -0.86272 D78 0.17109 -0.00001 -0.00002 -0.00081 -0.00083 0.17026 D79 0.24560 -0.00006 0.00020 -0.00289 -0.00269 0.24291 D80 1.27749 -0.00002 0.00007 -0.00167 -0.00160 1.27588 D81 1.30049 0.00003 0.00003 -0.00013 -0.00010 1.30039 D82 0.21443 -0.00002 0.00007 -0.00028 -0.00021 0.21423 D83 0.24796 -0.00005 0.00021 -0.00270 -0.00250 0.24546 D84 -0.83810 -0.00010 0.00025 -0.00285 -0.00260 -0.84070 D85 -0.62331 0.00007 -0.00016 0.00359 0.00343 -0.61988 D86 0.58378 0.00006 -0.00022 0.00404 0.00382 0.58760 D87 -1.45049 0.00009 -0.00015 0.00256 0.00241 -1.44808 D88 -0.24340 0.00008 -0.00021 0.00300 0.00280 -0.24060 D89 -2.09904 0.00012 -0.00007 0.00113 0.00107 -2.09797 D90 0.12069 0.00003 -0.00005 -0.00057 -0.00063 0.12007 D91 -1.39549 0.00011 -0.00011 0.00190 0.00179 -1.39370 D92 0.82424 0.00001 -0.00010 0.00020 0.00010 0.82434 D93 0.43914 -0.00008 0.00012 0.00391 0.00402 0.44317 D94 -0.27988 -0.00007 0.00013 0.00106 0.00118 -0.27869 D95 -0.42808 0.00004 0.00006 0.00382 0.00388 -0.42420 D96 -1.14710 0.00006 0.00007 0.00097 0.00104 -1.14606 D97 -3.14149 0.00000 -0.00021 -0.00012 -0.00033 3.14136 D98 -0.00011 -0.00001 -0.00019 -0.00018 -0.00037 -0.00048 D99 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D100 3.14092 -0.00001 0.00001 -0.00006 -0.00005 3.14087 D101 3.14087 0.00000 0.00020 0.00010 0.00030 3.14117 D102 -0.00162 0.00000 0.00017 0.00012 0.00029 -0.00133 D103 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D104 3.14054 0.00000 -0.00003 0.00000 -0.00003 3.14051 D105 0.00057 0.00001 0.00001 0.00004 0.00005 0.00063 D106 -3.14136 0.00000 0.00000 -0.00002 -0.00001 -3.14137 D107 -3.14080 0.00001 -0.00001 0.00010 0.00010 -3.14070 D108 0.00046 0.00001 -0.00001 0.00004 0.00003 0.00048 D109 0.00066 -0.00001 0.00000 0.00000 0.00001 0.00066 D110 -3.14054 -0.00001 0.00001 0.00001 0.00002 -3.14052 D111 -3.14000 0.00000 0.00003 -0.00002 0.00001 -3.13998 D112 0.00199 -0.00001 0.00004 -0.00001 0.00003 0.00202 D113 -0.00006 -0.00001 0.00000 -0.00006 -0.00006 -0.00012 D114 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14119 D115 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D116 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00001 D117 -0.00053 0.00001 0.00000 0.00004 0.00004 -0.00049 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 3.14067 0.00001 -0.00001 0.00003 0.00002 3.14068 D120 -0.00061 0.00000 -0.00001 -0.00001 -0.00002 -0.00063 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.041901 0.001800 NO RMS Displacement 0.008596 0.001200 NO Predicted change in Energy=-6.726533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:02:36 2008, MaxMem= 1009254400 cpu: 16.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.610564 -0.269721 -0.064880 2 29 0 -0.850663 0.160121 6.432060 3 29 0 2.243687 -0.454950 4.009322 4 29 0 -1.930805 0.293757 4.220836 5 29 0 -0.081392 -1.331080 4.266083 6 29 0 1.087562 -1.575311 2.016621 7 29 0 -1.021387 -0.367545 2.010133 8 29 0 -0.943254 2.042912 2.628993 9 29 0 1.205849 0.870634 2.093527 10 29 0 0.427106 1.159251 4.541406 11 7 0 0.301347 -0.144172 -2.085266 12 6 0 1.317302 0.188123 -2.928313 13 6 0 -0.931000 -0.392976 -2.609139 14 6 0 1.138069 0.282301 -4.317223 15 1 0 2.282236 0.378690 -2.468218 16 6 0 -1.187840 -0.318061 -3.986926 17 1 0 -1.711343 -0.655303 -1.901383 18 6 0 -0.136181 0.025123 -4.857851 19 1 0 1.976695 0.550318 -4.952129 20 1 0 -2.185804 -0.523496 -4.361154 21 1 0 -0.305437 0.090582 -5.929092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673094 0.000000 3 Cu 4.393236 3.977810 0.000000 4 Cu 5.014322 2.464564 4.246373 0.000000 5 Cu 4.512485 2.739876 2.497903 2.462209 0.000000 6 Cu 2.502946 5.124895 2.561776 4.178818 2.546798 7 Cu 2.641687 4.456570 3.829505 2.480236 2.627033 8 Cu 3.875509 4.244619 4.277992 2.562960 3.847947 9 Cu 2.512667 4.853549 2.550402 3.833645 3.350304 10 Cu 4.826333 2.491090 2.487715 2.532112 2.556585 11 N 2.047764 8.600265 6.404160 6.703821 6.472625 12 C 2.984686 9.608197 7.028692 7.853133 7.484895 13 C 2.977392 9.058458 7.340743 6.936842 6.990747 14 C 4.320349 10.932386 8.431921 9.072849 8.818346 15 H 2.998493 9.438103 6.531078 7.905719 7.338996 16 C 4.314978 10.435402 8.702534 8.263999 8.388241 17 H 2.985409 8.417361 7.114692 6.199230 6.414909 18 C 4.859746 11.313302 9.193531 9.258262 9.224341 19 H 5.140426 11.736523 9.021610 9.973849 9.630722 20 H 5.132450 10.896945 9.470478 8.624586 8.916836 21 H 5.946247 12.373366 10.274615 10.281252 10.296257 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.430310 0.000000 8 Cu 4.194133 2.489858 0.000000 9 Cu 2.450012 2.549631 2.505913 0.000000 10 Cu 3.780023 3.291896 2.513179 2.584928 0.000000 11 N 4.414948 4.309502 5.343838 4.394345 6.754814 12 C 5.254984 5.492402 6.279651 5.069233 7.585002 13 C 5.183644 4.620226 5.776827 5.317697 7.442053 14 C 6.600822 6.717215 7.462009 6.438047 8.930275 15 H 5.035787 5.614839 6.257395 4.712764 7.292847 16 C 6.542225 5.999572 7.028826 6.641886 8.804712 17 H 4.902146 3.982311 5.328661 5.176659 7.026742 18 C 7.163610 6.935920 7.795876 7.130049 9.484175 19 H 7.339777 7.635709 8.259985 7.094933 9.638425 20 H 7.245499 6.478695 7.549340 7.423599 9.429449 21 H 8.237111 7.984595 8.801092 8.200907 10.550356 11 12 13 14 15 11 N 0.000000 12 C 1.361365 0.000000 13 C 1.361993 2.344016 0.000000 14 C 2.421491 1.403590 2.766695 0.000000 15 H 2.084217 1.085864 3.307600 2.176517 0.000000 16 C 2.421617 2.766337 1.403523 2.424745 3.851411 17 H 2.084704 3.307362 1.085665 3.851563 4.164027 18 C 2.811996 2.421218 2.421415 1.407882 3.418201 19 H 3.392346 2.159123 3.851506 1.085464 2.508510 20 H 3.392562 3.851128 2.158964 3.420435 4.935639 21 H 3.898499 3.412839 3.412806 2.172231 4.330901 16 17 18 19 20 16 C 0.000000 17 H 2.176529 0.000000 18 C 1.407933 3.418307 0.000000 19 H 3.420524 4.935808 2.179211 0.000000 20 H 1.085441 2.508577 2.179139 4.339208 0.000000 21 H 2.172012 4.330746 1.086503 2.524666 2.524144 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3034722 0.0880542 0.0813823 Leave Link 202 at Wed Jul 30 15:02:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.5703360598 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:02:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 15:03:15 2008, MaxMem= 1009254400 cpu: 21.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:03:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.66193747807 Leave Link 401 at Wed Jul 30 15:03:50 2008, MaxMem= 1009254400 cpu: 53.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08202402887 DIIS: error= 9.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08202402887 IErMin= 1 ErrMin= 9.71D-04 ErrMax= 9.71D-04 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=4.06D-03 OVMax= 4.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -2210.08228961986 Delta-E= -0.000265590992 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08228961986 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.545D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=6.65D-04 DE=-2.66D-04 OVMax= 7.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 1.08D+00 E= -2210.08228836922 Delta-E= 0.000001250642 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08228961986 IErMin= 3 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 1.95D-06 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.506D-01 0.764D+00 0.286D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.249D-01 0.672D+00 0.353D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=5.35D-04 DE= 1.25D-06 OVMax= 4.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.09D+00 3.38D-01 E= -2210.08229352877 Delta-E= -0.000005159559 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08229352877 IErMin= 4 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-02 0.889D-01 0.286D+00 0.635D+00 Coeff: -0.983D-02 0.889D-01 0.286D+00 0.635D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=1.43D-04 DE=-5.16D-06 OVMax= 2.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 1.09D+00 4.63D-01 6.12D-01 E= -2210.08229449673 Delta-E= -0.000000967952 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08229449673 IErMin= 5 ErrMin= 8.71D-06 ErrMax= 8.71D-06 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.151D-01 0.171D+00 0.409D+00 0.409D+00 Coeff: -0.362D-02 0.151D-01 0.171D+00 0.409D+00 0.409D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=4.76D-05 DE=-9.68D-07 OVMax= 1.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.09D+00 4.74D-01 6.56D-01 6.21D-01 E= -2210.08229455229 Delta-E= -0.000000055565 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08229455229 IErMin= 6 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 5.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03-0.163D-01 0.723D-01 0.186D+00 0.354D+00 0.404D+00 Coeff: -0.201D-03-0.163D-01 0.723D-01 0.186D+00 0.354D+00 0.404D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.24D-05 DE=-5.56D-08 OVMax= 4.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 1.09D+00 4.88D-01 6.71D-01 6.56D-01 CP: 5.37D-01 E= -2210.08229457352 Delta-E= -0.000000021223 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08229457352 IErMin= 7 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.131D-01 0.258D-01 0.694D-01 0.196D+00 0.260D+00 Coeff-Com: 0.462D+00 Coeff: 0.326D-03-0.131D-01 0.258D-01 0.694D-01 0.196D+00 0.260D+00 Coeff: 0.462D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=8.15D-06 DE=-2.12D-08 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.09D+00 4.92D-01 6.74D-01 6.60D-01 CP: 5.41D-01 6.66D-01 E= -2210.08229457510 Delta-E= -0.000000001588 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08229457510 IErMin= 8 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.595D-02 0.498D-02 0.156D-01 0.730D-01 0.105D+00 Coeff-Com: 0.299D+00 0.507D+00 Coeff: 0.236D-03-0.595D-02 0.498D-02 0.156D-01 0.730D-01 0.105D+00 Coeff: 0.299D+00 0.507D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.33D-06 DE=-1.59D-09 OVMax= 7.30D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.09D+00 4.91D-01 6.75D-01 6.68D-01 CP: 5.33D-01 7.32D-01 6.59D-01 E= -2210.08229457520 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08229457520 IErMin= 9 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 8.74D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.206D-02-0.111D-02-0.970D-03 0.173D-01 0.310D-01 Coeff-Com: 0.133D+00 0.406D+00 0.417D+00 Coeff: 0.119D-03-0.206D-02-0.111D-02-0.970D-03 0.173D-01 0.310D-01 Coeff: 0.133D+00 0.406D+00 0.417D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=1.64D-06 DE=-9.46D-11 OVMax= 4.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.09D+00 4.90D-01 6.75D-01 6.73D-01 CP: 5.49D-01 7.20D-01 7.44D-01 5.83D-01 E= -2210.08229457542 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08229457542 IErMin=10 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 8.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.292D-03-0.120D-02-0.261D-02-0.232D-03 0.322D-02 Coeff-Com: 0.324D-01 0.148D+00 0.210D+00 0.611D+00 Coeff: 0.317D-04-0.292D-03-0.120D-02-0.261D-02-0.232D-03 0.322D-02 Coeff: 0.324D-01 0.148D+00 0.210D+00 0.611D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=5.15D-07 DE=-2.21D-10 OVMax= 1.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.09D+00 4.91D-01 6.75D-01 6.74D-01 CP: 5.50D-01 7.30D-01 7.68D-01 5.87D-01 9.11D-01 E= -2210.08229457542 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08229457542 IErMin=10 ErrMin= 6.17D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.232D-03-0.668D-03-0.182D-02-0.388D-02-0.397D-02 Coeff-Com: -0.320D-02 0.191D-01 0.689D-01 0.473D+00 0.452D+00 Coeff: -0.144D-05 0.232D-03-0.668D-03-0.182D-02-0.388D-02-0.397D-02 Coeff: -0.320D-02 0.191D-01 0.689D-01 0.473D+00 0.452D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.12D-07 DE=-4.55D-12 OVMax= 8.99D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 8.94D-09 CP: 1.00D+00 1.09D+00 4.91D-01 6.75D-01 6.74D-01 CP: 5.50D-01 7.35D-01 7.80D-01 6.17D-01 9.43D-01 CP: 6.47D-01 E= -2210.08229457542 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08229457542 IErMin=12 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-05 0.225D-03-0.253D-03-0.786D-03-0.288D-02-0.348D-02 Coeff-Com: -0.862D-02-0.143D-01 0.128D-01 0.218D+00 0.316D+00 0.483D+00 Coeff: -0.710D-05 0.225D-03-0.253D-03-0.786D-03-0.288D-02-0.348D-02 Coeff: -0.862D-02-0.143D-01 0.128D-01 0.218D+00 0.316D+00 0.483D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=1.05D-07 DE= 1.82D-12 OVMax= 3.97D-07 SCF Done: E(RB+HF-LYP) = -2210.08229458 A.U. after 12 cycles Convg = 0.5219D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521060014750D+03 PE=-1.266492177362D+04 EE= 5.293209128238D+03 Leave Link 502 at Wed Jul 30 15:11:37 2008, MaxMem= 1009254400 cpu: 1798.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 15:11:59 2008, MaxMem= 1009254400 cpu: 38.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 15:12:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 15:14:46 2008, MaxMem= 1009254400 cpu: 575.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.34478307D-02 1.67579178D-03-3.95402372D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000113334 -0.000268527 -0.000124920 2 29 -0.000162832 -0.000168082 -0.000277093 3 29 -0.000059800 -0.000057274 -0.000314261 4 29 0.000393837 0.000102734 0.000180406 5 29 -0.000094022 -0.000014595 -0.000074065 6 29 -0.000355801 0.000243535 -0.000010178 7 29 0.000391413 -0.000327022 0.000507406 8 29 0.000434905 -0.000080108 -0.000327938 9 29 -0.000360878 0.000550572 0.000499687 10 29 -0.000208194 0.000033620 -0.000034864 11 7 -0.000232656 -0.000038803 -0.000027932 12 6 0.000088809 0.000032173 0.000058327 13 6 0.000064884 0.000000301 -0.000032074 14 6 0.000033011 -0.000018824 0.000013640 15 1 -0.000023000 0.000019019 -0.000000488 16 6 -0.000050083 -0.000015870 0.000000639 17 1 0.000011641 0.000004102 -0.000022959 18 6 -0.000002882 0.000035744 -0.000053802 19 1 -0.000014914 -0.000003930 0.000025664 20 1 0.000021024 -0.000020692 0.000001891 21 1 0.000012204 -0.000008072 0.000012913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550572 RMS 0.000194046 Leave Link 716 at Wed Jul 30 15:14:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000338362 RMS 0.000062100 Search for a local minimum. Step number 102 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 97 98 99100101 102 Trust test= 1.80D+00 RLast= 5.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00097 0.00154 0.00217 0.00297 Eigenvalues --- 0.00652 0.00823 0.00849 0.00904 0.01078 Eigenvalues --- 0.01431 0.01884 0.02058 0.02065 0.02099 Eigenvalues --- 0.02115 0.02141 0.02179 0.02212 0.02371 Eigenvalues --- 0.02450 0.02983 0.03140 0.03509 0.04250 Eigenvalues --- 0.05645 0.06574 0.07459 0.07608 0.08641 Eigenvalues --- 0.08940 0.09402 0.09626 0.09845 0.10956 Eigenvalues --- 0.11310 0.11589 0.13501 0.16001 0.16004 Eigenvalues --- 0.16005 0.16135 0.17074 0.22037 0.22451 Eigenvalues --- 0.24513 0.33179 0.33627 0.33962 0.33969 Eigenvalues --- 0.36405 0.41038 0.43885 0.45422 0.45918 Eigenvalues --- 0.54587 0.620911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.31303168D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05127768 RMS(Int)= 0.00180908 Iteration 2 RMS(Cart)= 0.00151466 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72988 -0.00010 -0.00551 -0.00546 -0.01094 4.71894 R2 4.99206 0.00003 0.00149 0.00653 0.00802 5.00008 R3 7.32365 -0.00002 -0.01105 -0.00009 -0.01116 7.31249 R4 4.74825 0.00017 0.00290 0.00577 0.00867 4.75692 R5 3.86971 0.00004 0.00003 0.00028 0.00031 3.87002 R6 7.51697 -0.00001 -0.00108 0.00474 0.00366 7.52063 R7 4.65735 -0.00020 -0.00433 -0.00596 -0.01026 4.64709 R8 5.17761 -0.00009 -0.00443 -0.00252 -0.00695 5.17066 R9 4.70748 0.00003 0.00245 0.00335 0.00580 4.71328 R10 4.72035 -0.00002 0.00274 -0.00009 0.00265 4.72301 R11 4.84105 -0.00013 0.00152 -0.00426 -0.00273 4.83832 R12 4.81956 -0.00009 -0.00200 -0.00351 -0.00549 4.81407 R13 4.70110 0.00007 0.00688 0.00006 0.00693 4.70803 R14 4.65290 -0.00011 -0.00198 0.00140 -0.00057 4.65234 R15 4.68697 -0.00006 0.00470 -0.00327 0.00144 4.68840 R16 4.84329 0.00011 0.00253 0.00218 0.00472 4.84801 R17 4.78500 -0.00017 -0.00799 -0.00412 -0.01214 4.77286 R18 4.81275 -0.00008 0.00720 0.00115 0.00835 4.82110 R19 4.96437 -0.00017 -0.00721 -0.00841 -0.01567 4.94871 R20 4.59262 -0.00027 -0.00593 -0.00486 -0.01081 4.58181 R21 4.62985 0.00010 0.00254 0.00161 0.00416 4.63401 R22 4.70515 0.00003 -0.00238 0.00195 -0.00039 4.70476 R23 4.73549 -0.00034 -0.00491 -0.00982 -0.01473 4.72076 R24 4.74922 -0.00009 -0.00036 0.00099 0.00061 4.74983 R25 4.88481 -0.00011 -0.00403 0.00000 -0.00403 4.88078 R26 2.57261 0.00000 0.00010 -0.00002 0.00008 2.57268 R27 2.57379 -0.00003 -0.00005 -0.00022 -0.00027 2.57353 R28 2.65240 -0.00003 -0.00007 -0.00005 -0.00013 2.65227 R29 2.05199 -0.00002 -0.00001 -0.00003 -0.00004 2.05194 R30 2.65227 0.00003 0.00003 0.00013 0.00016 2.65243 R31 2.05161 -0.00002 -0.00004 -0.00003 -0.00007 2.05154 R32 2.66051 0.00002 0.00003 0.00004 0.00007 2.66058 R33 2.05123 -0.00003 -0.00005 -0.00004 -0.00008 2.05115 R34 2.66061 0.00004 0.00003 -0.00001 0.00002 2.66063 R35 2.05119 -0.00002 -0.00001 -0.00001 -0.00003 2.05116 R36 2.05319 -0.00001 -0.00003 0.00000 -0.00003 2.05316 A1 1.37924 -0.00003 0.00129 -0.00067 0.00061 1.37986 A2 2.64932 0.00001 -0.00053 0.00763 0.00711 2.65643 A3 1.03378 -0.00005 0.00042 -0.00121 -0.00081 1.03297 A4 2.32399 0.00006 0.00057 0.00195 0.00252 2.32651 A5 2.20022 0.00002 -0.00100 -0.00482 -0.00583 2.19439 A6 2.59726 -0.00002 -0.00037 -0.00800 -0.00836 2.58890 A7 1.37236 -0.00003 0.00033 -0.00116 -0.00084 1.37152 A8 1.01724 0.00004 0.00106 0.00038 0.00144 1.01868 A9 1.76229 -0.00002 0.00065 -0.00052 0.00013 1.76242 A10 1.63143 -0.00002 0.00011 -0.00020 -0.00009 1.63133 A11 1.45125 0.00003 0.00058 0.00121 0.00179 1.45304 A12 1.07686 0.00003 -0.00045 0.00040 -0.00005 1.07681 A13 1.69169 0.00002 -0.00053 0.00135 0.00082 1.69251 A14 2.24535 0.00001 -0.00168 -0.00053 -0.00226 2.24310 A15 2.01018 0.00006 0.00424 0.00334 0.00757 2.01775 A16 1.74403 0.00002 -0.00037 -0.00043 -0.00081 1.74322 A17 1.07446 0.00007 0.00205 0.00076 0.00282 1.07728 A18 1.43290 0.00001 -0.00046 0.00058 0.00012 1.43302 A19 2.64520 -0.00001 -0.00017 0.00064 0.00047 2.64567 A20 1.95928 0.00000 0.00233 -0.00012 0.00220 1.96148 A21 2.05534 -0.00005 -0.00076 -0.00187 -0.00264 2.05270 A22 1.68720 -0.00006 -0.00062 -0.00102 -0.00166 1.68555 A23 1.97339 -0.00002 0.00050 -0.00056 -0.00008 1.97332 A24 2.09991 0.00001 0.00018 0.00114 0.00131 2.10122 A25 2.21060 0.00007 -0.00036 0.00173 0.00136 2.21196 A26 1.74808 -0.00001 -0.00073 -0.00091 -0.00167 1.74642 A27 1.46932 0.00000 -0.00117 0.00002 -0.00115 1.46817 A28 1.09937 -0.00001 0.00142 0.00067 0.00208 1.10145 A29 2.73071 0.00002 -0.00234 -0.00038 -0.00274 2.72797 A30 2.05677 0.00004 0.00220 0.00057 0.00280 2.05956 A31 2.03567 0.00003 0.00276 0.00311 0.00588 2.04155 A32 1.70158 0.00006 0.00208 0.00203 0.00411 1.70569 A33 2.04117 0.00001 0.00055 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2.13397 0.00001 -0.00005 -0.00001 -0.00007 2.13390 A53 2.03042 -0.00001 -0.00007 0.00009 0.00001 2.03043 A54 2.11880 0.00000 0.00013 -0.00007 0.00005 2.11885 A55 2.13342 0.00000 -0.00004 0.00010 0.00007 2.13349 A56 2.03057 0.00001 0.00000 0.00003 0.00004 2.03061 A57 2.11919 -0.00001 0.00003 -0.00014 -0.00011 2.11909 A58 2.07522 0.00001 0.00002 0.00005 0.00008 2.07530 A59 2.09060 -0.00001 -0.00003 -0.00004 -0.00007 2.09053 A60 2.11737 0.00001 0.00000 -0.00001 -0.00001 2.11735 A61 2.07552 -0.00001 0.00000 -0.00008 -0.00009 2.07543 A62 2.09047 0.00000 0.00003 0.00004 0.00007 2.09053 A63 2.11720 0.00000 -0.00003 0.00005 0.00002 2.11722 A64 2.07492 -0.00001 0.00000 -0.00004 -0.00004 2.07488 A65 2.10435 0.00000 -0.00001 -0.00005 -0.00006 2.10429 A66 2.10391 0.00001 0.00001 0.00009 0.00010 2.10401 D1 -0.90327 -0.00002 -0.00028 0.00040 0.00013 -0.90314 D2 0.34352 0.00004 -0.00077 0.00216 0.00139 0.34491 D3 2.67269 -0.00004 0.00056 -0.00415 -0.00360 2.66909 D4 -2.36372 0.00001 0.00007 -0.00240 -0.00234 -2.36606 D5 0.26958 -0.00001 0.00553 0.00290 0.00840 0.27798 D6 -0.98973 -0.00010 0.00028 -0.00275 -0.00247 -0.99220 D7 -2.23953 0.00005 0.00557 0.01448 0.02004 -2.21948 D8 2.78434 -0.00004 0.00032 0.00883 0.00917 2.79352 D9 -0.65664 0.00002 0.00258 -0.00053 0.00204 -0.65460 D10 0.39637 -0.00002 0.00065 -0.00175 -0.00109 0.39527 D11 2.23635 0.00004 0.00206 0.00646 0.00847 2.24482 D12 -2.99383 0.00000 0.00013 0.00525 0.00534 -2.98849 D13 1.43664 -0.00001 -0.00221 -0.00080 -0.00301 1.43362 D14 0.11518 0.00005 -0.00381 0.00245 -0.00139 0.11379 D15 -2.68906 0.00001 -0.00056 -0.00194 -0.00248 -2.69154 D16 2.27267 0.00006 -0.00216 0.00131 -0.00086 2.27181 D17 -1.68886 -0.00002 -0.03775 0.15423 0.11649 -1.57236 D18 1.45299 -0.00003 -0.03840 0.15712 0.11873 1.57172 D19 2.88403 -0.00002 -0.03579 0.14443 0.10860 2.99263 D20 -0.25732 -0.00002 -0.03644 0.14732 0.11084 -0.14647 D21 1.98917 -0.00005 -0.03696 0.14623 0.10931 2.09848 D22 -1.15218 -0.00005 -0.03761 0.14912 0.11155 -1.04063 D23 1.11730 0.00003 -0.03736 0.15385 0.11648 1.23378 D24 -2.02404 0.00003 -0.03801 0.15674 0.11872 -1.90532 D25 -0.52163 -0.00004 -0.00100 -0.00290 -0.00392 -0.52555 D26 0.47878 0.00001 -0.00035 -0.00163 -0.00199 0.47679 D27 0.22588 0.00006 0.00374 0.00549 0.00920 0.23508 D28 -0.98756 0.00002 0.00304 0.00260 0.00567 -0.98189 D29 0.01861 -0.00004 0.00391 -0.00288 0.00102 0.01962 D30 -1.01378 0.00003 0.00219 -0.00162 0.00057 -1.01321 D31 1.53628 -0.00004 -0.00341 -0.00117 -0.00460 1.53168 D32 0.27543 0.00000 -0.00649 0.00233 -0.00413 0.27130 D33 -0.80823 0.00005 0.00013 0.00127 0.00140 -0.80683 D34 0.19499 0.00005 0.00252 0.00125 0.00377 0.19876 D35 0.26505 0.00001 -0.00205 0.00118 -0.00086 0.26419 D36 1.26828 0.00001 0.00034 0.00116 0.00150 1.26978 D37 1.78668 0.00008 -0.00016 0.00202 0.00186 1.78854 D38 0.62471 0.00002 -0.00198 -0.00096 -0.00294 0.62177 D39 1.13644 0.00006 -0.00122 0.00187 0.00066 1.13710 D40 -0.02552 0.00000 -0.00304 -0.00111 -0.00415 -0.02967 D41 -2.02582 -0.00003 0.00012 0.00027 0.00039 -2.02543 D42 0.10141 -0.00001 -0.00343 0.00044 -0.00302 0.09839 D43 -1.29761 -0.00004 -0.00047 -0.00079 -0.00127 -1.29887 D44 0.82962 -0.00001 -0.00403 -0.00062 -0.00467 0.82494 D45 -0.25249 -0.00001 0.00153 -0.00168 -0.00015 -0.25264 D46 -1.46004 -0.00004 0.00021 -0.00176 -0.00155 -1.46160 D47 0.63670 -0.00001 0.00325 -0.00145 0.00180 0.63850 D48 -0.57086 -0.00003 0.00193 -0.00153 0.00040 -0.57046 D49 0.55205 0.00000 0.00415 0.00024 0.00437 0.55642 D50 -0.63888 0.00004 0.00515 0.00229 0.00742 -0.63146 D51 -0.26064 -0.00002 0.00154 -0.00134 0.00019 -0.26045 D52 -1.45157 0.00003 0.00254 0.00071 0.00324 -1.44833 D53 -1.11766 -0.00012 -0.01024 -0.01037 -0.02057 -1.13823 D54 0.15584 -0.00006 -0.00591 -0.00755 -0.01347 0.14236 D55 -0.41239 -0.00002 -0.00528 -0.00544 -0.01069 -0.42308 D56 0.86111 0.00004 -0.00095 -0.00262 -0.00359 0.85752 D57 1.96193 0.00001 -0.00418 -0.00107 -0.00528 1.95664 D58 1.26370 -0.00002 -0.00659 -0.00202 -0.00865 1.25505 D59 0.74407 -0.00003 -0.00381 -0.00093 -0.00474 0.73932 D60 0.04584 -0.00005 -0.00623 -0.00188 -0.00811 0.03773 D61 0.25657 0.00001 -0.00165 0.00157 -0.00007 0.25650 D62 1.31094 0.00000 -0.00101 0.00056 -0.00046 1.31048 D63 -0.87609 0.00003 0.00041 0.00394 0.00436 -0.87173 D64 0.17828 0.00002 0.00104 0.00292 0.00397 0.18225 D65 -1.00458 0.00004 -0.00196 0.00072 -0.00122 -1.00579 D66 -0.18708 0.00005 -0.00127 0.00221 0.00095 -0.18613 D67 0.06379 -0.00005 -0.00149 -0.00322 -0.00472 0.05907 D68 0.88129 -0.00004 -0.00081 -0.00173 -0.00255 0.87874 D69 2.38903 0.00004 -0.00228 0.00265 0.00038 2.38941 D70 0.58701 0.00002 -0.00022 0.00374 0.00350 0.59051 D71 0.60370 0.00004 -0.00262 0.00081 -0.00180 0.60190 D72 -1.19833 0.00002 -0.00056 0.00190 0.00133 -1.19700 D73 -0.60534 -0.00001 0.00403 0.00286 0.00690 -0.59844 D74 0.62644 0.00005 0.00561 0.00442 0.01003 0.63647 D75 -1.47918 0.00002 0.00378 0.00231 0.00610 -1.47308 D76 -0.24739 0.00007 0.00537 0.00387 0.00923 -0.23817 D77 -0.86272 -0.00005 -0.00384 -0.00115 -0.00498 -0.86770 D78 0.17026 -0.00001 -0.00167 0.00023 -0.00143 0.16882 D79 0.24291 -0.00005 -0.00538 -0.00295 -0.00835 0.23456 D80 1.27588 -0.00001 -0.00321 -0.00157 -0.00480 1.27109 D81 1.30039 0.00002 -0.00021 0.00008 -0.00013 1.30025 D82 0.21423 -0.00003 -0.00041 -0.00209 -0.00249 0.21174 D83 0.24546 -0.00005 -0.00500 -0.00331 -0.00833 0.23712 D84 -0.84070 -0.00009 -0.00520 -0.00548 -0.01069 -0.85139 D85 -0.61988 0.00006 0.00687 0.00201 0.00889 -0.61098 D86 0.58760 0.00004 0.00765 0.00190 0.00954 0.59714 D87 -1.44808 0.00008 0.00482 0.00347 0.00830 -1.43978 D88 -0.24060 0.00007 0.00560 0.00336 0.00895 -0.23166 D89 -2.09797 0.00010 0.00214 0.00346 0.00561 -2.09236 D90 0.12007 0.00003 -0.00125 0.00198 0.00073 0.12080 D91 -1.39370 0.00009 0.00358 0.00422 0.00779 -1.38591 D92 0.82434 0.00002 0.00019 0.00274 0.00291 0.82725 D93 0.44317 -0.00008 0.00805 -0.00626 0.00178 0.44495 D94 -0.27869 -0.00007 0.00237 -0.00502 -0.00262 -0.28132 D95 -0.42420 0.00002 0.00776 -0.00218 0.00555 -0.41865 D96 -1.14606 0.00004 0.00209 -0.00094 0.00114 -1.14492 D97 3.14136 0.00000 -0.00066 0.00307 0.00240 -3.13942 D98 -0.00048 -0.00001 -0.00074 0.00261 0.00187 0.00139 D99 -0.00047 0.00000 -0.00002 0.00022 0.00020 -0.00027 D100 3.14087 -0.00001 -0.00010 -0.00023 -0.00033 3.14053 D101 3.14117 0.00000 0.00060 -0.00261 -0.00202 3.13915 D102 -0.00133 0.00000 0.00058 -0.00295 -0.00237 -0.00370 D103 -0.00018 0.00000 -0.00004 0.00022 0.00018 0.00000 D104 3.14051 0.00000 -0.00006 -0.00012 -0.00017 3.14034 D105 0.00063 0.00001 0.00011 -0.00033 -0.00023 0.00040 D106 -3.14137 0.00000 -0.00003 -0.00019 -0.00021 -3.14159 D107 -3.14070 0.00001 0.00019 0.00015 0.00033 -3.14037 D108 0.00048 0.00001 0.00005 0.00029 0.00035 0.00083 D109 0.00066 -0.00001 0.00001 -0.00054 -0.00053 0.00014 D110 -3.14052 -0.00001 0.00005 -0.00079 -0.00074 -3.14126 D111 -3.13998 0.00000 0.00003 -0.00018 -0.00016 -3.14014 D112 0.00202 -0.00001 0.00007 -0.00044 -0.00037 0.00165 D113 -0.00012 -0.00001 -0.00013 0.00000 -0.00013 -0.00025 D114 3.14119 0.00000 -0.00005 0.00026 0.00021 3.14140 D115 -3.14131 0.00000 0.00001 -0.00015 -0.00014 -3.14144 D116 0.00001 0.00001 0.00009 0.00011 0.00020 0.00021 D117 -0.00049 0.00001 0.00007 0.00041 0.00048 -0.00001 D118 3.14138 0.00000 -0.00001 0.00016 0.00015 3.14153 D119 3.14068 0.00001 0.00004 0.00067 0.00070 3.14139 D120 -0.00063 0.00000 -0.00004 0.00041 0.00037 -0.00026 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.242003 0.001800 NO RMS Displacement 0.051414 0.001200 NO Predicted change in Energy=-2.678051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:15:08 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.622243 -0.254110 -0.064944 2 29 0 -0.853802 0.112168 6.432572 3 29 0 2.266791 -0.332977 4.003139 4 29 0 -1.938927 0.189270 4.227144 5 29 0 -0.006781 -1.335818 4.270937 6 29 0 1.172360 -1.520022 2.016074 7 29 0 -0.997526 -0.438258 2.019133 8 29 0 -1.051330 1.978052 2.616557 9 29 0 1.155038 0.930983 2.091035 10 29 0 0.362588 1.182500 4.536358 11 7 0 0.304554 -0.139009 -2.084803 12 6 0 1.334226 0.122776 -2.936076 13 6 0 -0.942831 -0.320430 -2.600319 14 6 0 1.153869 0.211551 -4.325129 15 1 0 2.310943 0.261491 -2.482386 16 6 0 -1.201750 -0.246611 -3.977862 17 1 0 -1.733745 -0.528040 -1.886218 18 6 0 -0.136052 0.024017 -4.857266 19 1 0 2.003656 0.422256 -4.966692 20 1 0 -2.211844 -0.397582 -4.345378 21 1 0 -0.306371 0.086991 -5.928470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673123 0.000000 3 Cu 4.388628 3.979748 0.000000 4 Cu 5.017788 2.459136 4.243935 0.000000 5 Cu 4.512829 2.736197 2.499307 2.461910 0.000000 6 Cu 2.497157 5.125897 2.560329 4.182178 2.551217 7 Cu 2.645928 4.449951 3.821404 2.480996 2.618742 8 Cu 3.869605 4.252353 4.274739 2.565455 3.848349 9 Cu 2.517253 4.853332 2.547495 3.832195 3.352638 10 Cu 4.827343 2.494162 2.491381 2.525686 2.559064 11 N 2.047927 8.599450 6.399300 6.706837 6.474929 12 C 2.982007 9.620766 7.016417 7.875893 7.474412 13 C 2.980266 9.043682 7.342172 6.918545 7.008663 14 C 4.318407 10.943890 8.419926 9.094353 8.811004 15 H 2.993589 9.461203 6.512862 7.942569 7.316461 16 C 4.317167 10.422424 8.702564 8.249579 8.405772 17 H 2.990444 8.389662 7.122280 6.158720 6.445577 18 C 4.859909 11.312974 9.187376 9.263055 9.229840 19 H 5.137403 11.756038 9.005415 10.006242 9.615949 20 H 5.135635 10.875124 9.474180 8.596919 8.943348 21 H 5.946395 12.373183 10.268125 10.286506 10.302526 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424588 0.000000 8 Cu 4.188305 2.489652 0.000000 9 Cu 2.452212 2.552160 2.498117 0.000000 10 Cu 3.783012 3.288341 2.513504 2.582797 0.000000 11 N 4.413329 4.315930 5.331338 4.393840 6.752001 12 C 5.220037 5.505082 6.321762 5.094817 7.609492 13 C 5.217676 4.621278 5.701806 5.289224 7.409121 14 C 6.573396 6.730558 7.494694 6.456372 8.949570 15 H 4.970543 5.630212 6.344343 4.764506 7.342146 16 C 6.571548 6.003531 6.961186 6.616093 8.773907 17 H 4.965618 3.975154 5.198189 5.127608 6.969221 18 C 7.165110 6.945552 7.779076 7.125194 9.477916 19 H 7.295377 7.651753 8.322206 7.126743 9.673625 20 H 7.292515 6.479446 7.447078 7.384334 9.381342 21 H 8.239231 7.994872 8.783426 8.195151 10.543257 11 12 13 14 15 11 N 0.000000 12 C 1.361405 0.000000 13 C 1.361851 2.343961 0.000000 14 C 2.421423 1.403523 2.766609 0.000000 15 H 2.084243 1.085842 3.307504 2.176469 0.000000 16 C 2.421611 2.766395 1.403607 2.424757 3.851445 17 H 2.084572 3.307297 1.085627 3.851440 4.163925 18 C 2.811985 2.421248 2.421435 1.407919 3.418221 19 H 3.392234 2.158987 3.851375 1.085420 2.508396 20 H 3.392539 3.851171 2.159069 3.420450 4.935658 21 H 3.898472 3.412808 3.412867 2.172216 4.330852 16 17 18 19 20 16 C 0.000000 17 H 2.176510 0.000000 18 C 1.407943 3.418262 0.000000 19 H 3.420496 4.935640 2.179201 0.000000 20 H 1.085427 2.508598 2.179149 4.339194 0.000000 21 H 2.172065 4.330758 1.086486 2.524607 2.524247 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3038490 0.0882050 0.0812933 Leave Link 202 at Wed Jul 30 15:15:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.4961286800 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:15:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 15:15:47 2008, MaxMem= 1009254400 cpu: 21.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:15:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.10288907425 Leave Link 401 at Wed Jul 30 15:16:22 2008, MaxMem= 1009254400 cpu: 50.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07252698047 DIIS: error= 5.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07252698047 IErMin= 1 ErrMin= 5.57D-03 ErrMax= 5.57D-03 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.03D-03 MaxDP=2.10D-02 OVMax= 2.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.15D-04 CP: 1.00D+00 E= -2210.07711807021 Delta-E= -0.004591089740 Rises=F Damp=T DIIS: error= 3.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07711807021 IErMin= 2 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 3.86D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.30D-04 MaxDP=1.29D-02 DE=-4.59D-03 OVMax= 4.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 9.99D-01 2.17D+00 E= -2210.08211808518 Delta-E= -0.005000014969 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08211808518 IErMin= 3 ErrMin= 4.52D-04 ErrMax= 4.52D-04 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: -0.786D+00 0.147D+01 0.311D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.782D+00 0.147D+01 0.314D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=3.06D-03 DE=-5.00D-03 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.52D-05 CP: 9.99D-01 2.19D+00 5.06D-01 E= -2210.08229202145 Delta-E= -0.000173936270 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08229202145 IErMin= 4 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D+00 0.367D+00 0.183D+00 0.648D+00 Coeff: -0.199D+00 0.367D+00 0.183D+00 0.648D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=8.51D-04 DE=-1.74D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.99D-01 2.20D+00 4.94D-01 6.59D-01 E= -2210.08229915386 Delta-E= -0.000007132415 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08229915386 IErMin= 5 ErrMin= 7.27D-05 ErrMax= 7.27D-05 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.523D-01 0.815D-01 0.425D+00 0.471D+00 Coeff: -0.300D-01 0.523D-01 0.815D-01 0.425D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=4.53D-04 DE=-7.13D-06 OVMax= 9.01D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 2.20D+00 5.02D-01 7.38D-01 6.49D-01 E= -2210.08230178836 Delta-E= -0.000002634498 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08230178836 IErMin= 6 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 9.30D-07 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-01-0.210D-01 0.353D-01 0.224D+00 0.363D+00 0.389D+00 Coeff: 0.100D-01-0.210D-01 0.353D-01 0.224D+00 0.363D+00 0.389D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.88D-04 DE=-2.63D-06 OVMax= 2.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 9.99D-01 2.20D+00 5.15D-01 7.45D-01 6.80D-01 CP: 5.29D-01 E= -2210.08230260410 Delta-E= -0.000000815734 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08230260410 IErMin= 7 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 9.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.229D-01 0.103D-01 0.766D-01 0.176D+00 0.270D+00 Coeff-Com: 0.478D+00 Coeff: 0.117D-01-0.229D-01 0.103D-01 0.766D-01 0.176D+00 0.270D+00 Coeff: 0.478D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.60D-05 DE=-8.16D-07 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 9.99D-01 2.20D+00 5.21D-01 7.54D-01 6.68D-01 CP: 5.48D-01 6.61D-01 E= -2210.08230267243 Delta-E= -0.000000068339 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08230267243 IErMin= 8 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 9.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-02-0.126D-01 0.178D-02 0.200D-01 0.630D-01 0.125D+00 Coeff-Com: 0.332D+00 0.465D+00 Coeff: 0.654D-02-0.126D-01 0.178D-02 0.200D-01 0.630D-01 0.125D+00 Coeff: 0.332D+00 0.465D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.28D-05 DE=-6.83D-08 OVMax= 4.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 9.99D-01 2.20D+00 5.20D-01 7.53D-01 6.85D-01 CP: 5.53D-01 6.46D-01 5.50D-01 E= -2210.08230268431 Delta-E= -0.000000011878 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08230268431 IErMin= 9 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.495D-02-0.691D-03 0.155D-02 0.153D-01 0.424D-01 Coeff-Com: 0.145D+00 0.328D+00 0.471D+00 Coeff: 0.260D-02-0.495D-02-0.691D-03 0.155D-02 0.153D-01 0.424D-01 Coeff: 0.145D+00 0.328D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=1.07D-05 DE=-1.19D-08 OVMax= 2.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 9.99D-01 2.20D+00 5.19D-01 7.54D-01 6.86D-01 CP: 5.68D-01 6.61D-01 6.22D-01 6.79D-01 E= -2210.08230268674 Delta-E= -0.000000002428 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08230268674 IErMin=10 ErrMin= 7.30D-07 ErrMax= 7.30D-07 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-03-0.134D-02-0.856D-03-0.279D-02 0.213D-03 0.902D-02 Coeff-Com: 0.507D-01 0.153D+00 0.312D+00 0.479D+00 Coeff: 0.716D-03-0.134D-02-0.856D-03-0.279D-02 0.213D-03 0.902D-02 Coeff: 0.507D-01 0.153D+00 0.312D+00 0.479D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.66D-06 DE=-2.43D-09 OVMax= 8.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 9.99D-01 2.20D+00 5.19D-01 7.54D-01 6.85D-01 CP: 5.66D-01 6.78D-01 6.59D-01 6.79D-01 7.07D-01 E= -2210.08230268720 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08230268720 IErMin=11 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 7.53D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.259D-04-0.476D-03-0.233D-02-0.288D-02-0.175D-02 Coeff-Com: 0.966D-02 0.512D-01 0.144D+00 0.336D+00 0.466D+00 Coeff: 0.249D-04-0.259D-04-0.476D-03-0.233D-02-0.288D-02-0.175D-02 Coeff: 0.966D-02 0.512D-01 0.144D+00 0.336D+00 0.466D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.98D-06 DE=-4.57D-10 OVMax= 4.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 9.99D-01 2.20D+00 5.19D-01 7.54D-01 6.86D-01 CP: 5.68D-01 6.82D-01 6.55D-01 6.92D-01 7.91D-01 CP: 7.32D-01 E= -2210.08230268717 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08230268720 IErMin=12 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 7.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.397D-03-0.747D-04-0.867D-03-0.205D-02-0.338D-02 Coeff-Com: -0.797D-02-0.115D-01 0.571D-02 0.100D+00 0.348D+00 0.571D+00 Coeff: -0.205D-03 0.397D-03-0.747D-04-0.867D-03-0.205D-02-0.338D-02 Coeff: -0.797D-02-0.115D-01 0.571D-02 0.100D+00 0.348D+00 0.571D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=7.26D-07 DE= 2.82D-11 OVMax= 3.07D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 9.99D-01 2.20D+00 5.19D-01 7.54D-01 6.86D-01 CP: 5.68D-01 6.81D-01 6.61D-01 7.10D-01 7.99D-01 CP: 8.24D-01 6.93D-01 E= -2210.08230268723 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 9.26D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08230268723 IErMin=13 ErrMin= 9.26D-08 ErrMax= 9.26D-08 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.248D-03-0.256D-04-0.421D-03-0.111D-02-0.193D-02 Coeff-Com: -0.544D-02-0.986D-02-0.503D-02 0.421D-01 0.194D+00 0.387D+00 Coeff-Com: 0.400D+00 Coeff: -0.128D-03 0.248D-03-0.256D-04-0.421D-03-0.111D-02-0.193D-02 Coeff: -0.544D-02-0.986D-02-0.503D-02 0.421D-01 0.194D+00 0.387D+00 Coeff: 0.400D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.43D-07 DE=-5.82D-11 OVMax= 9.15D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 9.99D-01 2.20D+00 5.19D-01 7.54D-01 6.86D-01 CP: 5.68D-01 6.81D-01 6.61D-01 7.13D-01 8.14D-01 CP: 8.19D-01 6.95D-01 6.77D-01 E= -2210.08230268724 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08230268724 IErMin=14 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-04 0.555D-04 0.441D-05-0.319D-04-0.169D-03-0.380D-03 Coeff-Com: -0.137D-02-0.374D-02-0.623D-02 0.490D-03 0.305D-01 0.955D-01 Coeff-Com: 0.312D+00 0.574D+00 Coeff: -0.290D-04 0.555D-04 0.441D-05-0.319D-04-0.169D-03-0.380D-03 Coeff: -0.137D-02-0.374D-02-0.623D-02 0.490D-03 0.305D-01 0.955D-01 Coeff: 0.312D+00 0.574D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=1.20D-07 DE=-8.19D-12 OVMax= 5.95D-07 SCF Done: E(RB+HF-LYP) = -2210.08230269 A.U. after 14 cycles Convg = 0.7054D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056718015D+03 PE=-1.266675608115D+04 EE= 5.294120931771D+03 Leave Link 502 at Wed Jul 30 15:25:44 2008, MaxMem= 1009254400 cpu: 2161.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 15:26:05 2008, MaxMem= 1009254400 cpu: 38.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 15:26:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 15:28:50 2008, MaxMem= 1009254400 cpu: 569.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.33206077D-02 7.00063597D-03-3.94873116D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008376 -0.000082098 -0.000137443 2 29 -0.000050277 -0.000043166 -0.000052772 3 29 -0.000197546 -0.000038207 -0.000133170 4 29 0.000046354 0.000068355 -0.000107381 5 29 0.000116556 -0.000062326 -0.000099931 6 29 -0.000067805 0.000109673 0.000165778 7 29 0.000099153 -0.000121404 0.000342821 8 29 0.000141927 0.000071943 -0.000175965 9 29 -0.000137756 0.000174215 0.000177615 10 29 0.000068445 -0.000082691 0.000029850 11 7 -0.000088699 0.000028375 0.000027984 12 6 0.000024024 0.000052613 0.000002348 13 6 0.000024785 -0.000073028 -0.000038219 14 6 0.000006192 -0.000010486 0.000010474 15 1 -0.000005705 0.000001245 -0.000004241 16 6 -0.000014532 0.000003213 0.000007522 17 1 0.000000902 0.000006491 -0.000001858 18 6 0.000008691 0.000003326 -0.000024039 19 1 0.000004755 -0.000001715 0.000002298 20 1 0.000006853 -0.000001037 0.000004787 21 1 0.000005304 -0.000003293 0.000003541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342821 RMS 0.000088582 Leave Link 716 at Wed Jul 30 15:29:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114427 RMS 0.000025230 Search for a local minimum. Step number 103 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 96 97 98 99100 101102103 Trust test= 3.03D+00 RLast= 3.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00092 0.00147 0.00203 0.00284 Eigenvalues --- 0.00646 0.00763 0.00845 0.00903 0.01023 Eigenvalues --- 0.01386 0.01854 0.02058 0.02066 0.02099 Eigenvalues --- 0.02115 0.02141 0.02175 0.02194 0.02213 Eigenvalues --- 0.02382 0.02944 0.03141 0.03491 0.04227 Eigenvalues --- 0.05629 0.06554 0.07460 0.07598 0.08421 Eigenvalues --- 0.08945 0.09318 0.09596 0.09878 0.10939 Eigenvalues --- 0.11350 0.11611 0.13376 0.16001 0.16004 Eigenvalues --- 0.16006 0.16134 0.17054 0.22022 0.22451 Eigenvalues --- 0.24516 0.33179 0.33627 0.33962 0.33969 Eigenvalues --- 0.36405 0.41037 0.43886 0.45422 0.45918 Eigenvalues --- 0.54587 0.621001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.50116643D-05. Quartic linear search produced a step of -0.28953. Iteration 1 RMS(Cart)= 0.08913388 RMS(Int)= 0.00720225 Iteration 2 RMS(Cart)= 0.01244755 RMS(Int)= 0.00009814 Iteration 3 RMS(Cart)= 0.00009431 RMS(Int)= 0.00001523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71894 0.00002 0.00317 -0.00914 -0.00598 4.71297 R2 5.00008 0.00004 -0.00232 0.00387 0.00155 5.00163 R3 7.31249 -0.00001 0.00323 -0.00879 -0.00555 7.30694 R4 4.75692 0.00007 -0.00251 0.00635 0.00384 4.76076 R5 3.87002 0.00002 -0.00009 0.00071 0.00062 3.87065 R6 7.52063 -0.00003 -0.00106 -0.00257 -0.00364 7.51699 R7 4.64709 -0.00002 0.00297 -0.00665 -0.00369 4.64341 R8 5.17066 0.00000 0.00201 -0.01286 -0.01084 5.15983 R9 4.71328 0.00001 -0.00168 0.00468 0.00301 4.71629 R10 4.72301 -0.00007 -0.00077 0.00614 0.00537 4.72838 R11 4.83832 -0.00011 0.00079 0.00008 0.00088 4.83920 R12 4.81407 -0.00004 0.00159 0.00005 0.00164 4.81571 R13 4.70803 -0.00002 -0.00201 0.01143 0.00941 4.71744 R14 4.65234 0.00001 0.00016 -0.00327 -0.00311 4.64922 R15 4.68840 -0.00010 -0.00042 0.00702 0.00660 4.69500 R16 4.84801 0.00006 -0.00137 0.00438 0.00302 4.85103 R17 4.77286 -0.00003 0.00352 -0.01308 -0.00957 4.76329 R18 4.82110 -0.00009 -0.00242 0.00683 0.00441 4.82551 R19 4.94871 -0.00006 0.00454 -0.00698 -0.00244 4.94627 R20 4.58181 -0.00006 0.00313 -0.01203 -0.00892 4.57289 R21 4.63401 0.00002 -0.00120 0.00507 0.00387 4.63787 R22 4.70476 0.00002 0.00011 -0.00541 -0.00529 4.69947 R23 4.72076 -0.00010 0.00427 -0.00816 -0.00390 4.71686 R24 4.74983 0.00003 -0.00018 -0.00394 -0.00412 4.74572 R25 4.88078 -0.00006 0.00117 -0.00753 -0.00636 4.87441 R26 2.57268 0.00002 -0.00002 0.00008 0.00006 2.57274 R27 2.57353 0.00000 0.00008 -0.00024 -0.00017 2.57336 R28 2.65227 -0.00001 0.00004 -0.00004 0.00000 2.65227 R29 2.05194 -0.00001 0.00001 0.00003 0.00005 2.05199 R30 2.65243 0.00000 -0.00005 0.00011 0.00007 2.65250 R31 2.05154 0.00000 0.00002 0.00002 0.00004 2.05158 R32 2.66058 0.00000 -0.00002 -0.00002 -0.00004 2.66054 R33 2.05115 0.00000 0.00002 -0.00003 -0.00001 2.05114 R34 2.66063 0.00002 -0.00001 0.00006 0.00005 2.66068 R35 2.05116 -0.00001 0.00001 -0.00003 -0.00002 2.05114 R36 2.05316 0.00000 0.00001 0.00000 0.00001 2.05318 A1 1.37986 -0.00001 -0.00018 -0.00005 -0.00024 1.37962 A2 2.65643 0.00001 -0.00206 -0.00970 -0.01176 2.64467 A3 1.03297 -0.00002 0.00023 -0.00034 -0.00011 1.03285 A4 2.32651 0.00002 -0.00073 0.00106 0.00023 2.32674 A5 2.19439 0.00000 0.00169 0.00700 0.00864 2.20303 A6 2.58890 0.00000 0.00242 0.00846 0.01088 2.59978 A7 1.37152 -0.00002 0.00024 0.00120 0.00144 1.37296 A8 1.01868 0.00001 -0.00042 0.00185 0.00143 1.02011 A9 1.76242 0.00000 -0.00004 -0.00100 -0.00103 1.76138 A10 1.63133 0.00000 0.00003 -0.00007 -0.00004 1.63129 A11 1.45304 0.00002 -0.00052 0.00100 0.00048 1.45352 A12 1.07681 0.00002 0.00002 -0.00155 -0.00153 1.07527 A13 1.69251 0.00002 -0.00024 -0.00281 -0.00304 1.68947 A14 2.24310 0.00000 0.00065 -0.00328 -0.00261 2.24048 A15 2.01775 0.00002 -0.00219 0.00609 0.00389 2.02164 A16 1.74322 0.00001 0.00023 -0.00024 0.00000 1.74322 A17 1.07728 0.00002 -0.00082 0.00279 0.00197 1.07925 A18 1.43302 0.00001 -0.00003 -0.00180 -0.00183 1.43119 A19 2.64567 -0.00001 -0.00014 0.00001 -0.00013 2.64554 A20 1.96148 -0.00002 -0.00064 0.00364 0.00300 1.96448 A21 2.05270 -0.00002 0.00076 -0.00087 -0.00011 2.05259 A22 1.68555 -0.00001 0.00048 -0.00206 -0.00158 1.68396 A23 1.97332 -0.00002 0.00002 -0.00024 -0.00022 1.97309 A24 2.10122 0.00001 -0.00038 0.00087 0.00048 2.10170 A25 2.21196 0.00002 -0.00040 0.00257 0.00218 2.21414 A26 1.74642 0.00000 0.00048 0.00051 0.00100 1.74741 A27 1.46817 0.00001 0.00033 -0.00011 0.00023 1.46839 A28 1.10145 0.00000 -0.00060 0.00178 0.00118 1.10263 A29 2.72797 0.00001 0.00079 -0.00147 -0.00068 2.72729 A30 2.05956 0.00001 -0.00081 0.00239 0.00158 2.06114 A31 2.04155 0.00001 -0.00170 0.00272 0.00102 2.04257 A32 1.70569 0.00004 -0.00119 0.00301 0.00182 1.70751 A33 2.04055 0.00000 0.00018 0.00149 0.00168 2.04223 A34 1.75429 -0.00002 -0.00103 0.00379 0.00276 1.75705 A35 1.67440 0.00000 -0.00085 0.00134 0.00050 1.67489 A36 1.71670 -0.00002 -0.00044 0.00154 0.00110 1.71780 A37 1.07428 0.00000 -0.00090 0.00258 0.00168 1.07596 A38 1.43431 -0.00003 0.00056 -0.00124 -0.00068 1.43364 A39 2.09629 -0.00003 0.00139 -0.00473 -0.00335 2.09295 A40 2.48454 0.00000 0.00046 -0.00236 -0.00190 2.48265 A41 2.02140 0.00003 -0.00125 0.00367 0.00242 2.02381 A42 2.01707 0.00002 0.00023 -0.00343 -0.00319 2.01388 A43 1.69959 -0.00001 -0.00052 0.00054 0.00001 1.69960 A44 2.02881 0.00001 -0.00106 0.00518 0.00411 2.03292 A45 2.54568 -0.00001 0.00043 0.00023 0.00064 2.54632 A46 2.01647 -0.00002 0.00002 0.00072 0.00073 2.01720 A47 2.04768 -0.00002 0.00149 -0.00160 -0.00012 2.04756 A48 1.69651 -0.00001 -0.00085 0.00548 0.00464 1.70114 A49 2.10621 -0.00007 0.00103 -0.00287 -0.00184 2.10437 A50 2.10360 0.00008 -0.00102 0.00280 0.00178 2.10538 A51 2.07336 -0.00001 -0.00001 0.00008 0.00006 2.07343 A52 2.13390 0.00001 0.00002 -0.00003 -0.00001 2.13389 A53 2.03043 0.00000 0.00000 0.00009 0.00008 2.03052 A54 2.11885 -0.00001 -0.00002 -0.00005 -0.00007 2.11878 A55 2.13349 0.00000 -0.00002 -0.00001 -0.00003 2.13347 A56 2.03061 0.00000 -0.00001 0.00009 0.00008 2.03069 A57 2.11909 0.00000 0.00003 -0.00009 -0.00006 2.11903 A58 2.07530 0.00000 -0.00002 -0.00001 -0.00003 2.07527 A59 2.09053 0.00000 0.00002 -0.00003 -0.00001 2.09052 A60 2.11735 0.00000 0.00000 0.00004 0.00004 2.11740 A61 2.07543 0.00000 0.00003 -0.00004 -0.00002 2.07541 A62 2.09053 -0.00001 -0.00002 0.00002 0.00000 2.09054 A63 2.11722 0.00000 -0.00001 0.00002 0.00002 2.11724 A64 2.07488 -0.00001 0.00001 0.00002 0.00003 2.07491 A65 2.10429 0.00000 0.00002 0.00000 0.00002 2.10431 A66 2.10401 0.00001 -0.00003 -0.00002 -0.00005 2.10396 D1 -0.90314 0.00000 -0.00004 -0.00355 -0.00359 -0.90673 D2 0.34491 0.00003 -0.00040 -0.00123 -0.00164 0.34327 D3 2.66909 -0.00001 0.00104 0.00249 0.00346 2.67255 D4 -2.36606 0.00002 0.00068 0.00481 0.00542 -2.36064 D5 0.27798 0.00002 -0.00243 0.00164 -0.00078 0.27720 D6 -0.99220 -0.00004 0.00072 -0.00230 -0.00158 -0.99379 D7 -2.21948 0.00003 -0.00580 -0.01021 -0.01600 -2.23549 D8 2.79352 -0.00003 -0.00266 -0.01414 -0.01680 2.77672 D9 -0.65460 0.00000 -0.00059 0.00437 0.00379 -0.65081 D10 0.39527 -0.00002 0.00032 0.00135 0.00167 0.39694 D11 2.24482 0.00001 -0.00245 -0.00466 -0.00720 2.23762 D12 -2.98849 -0.00001 -0.00154 -0.00769 -0.00932 -2.99781 D13 1.43362 -0.00001 0.00087 -0.00149 -0.00062 1.43301 D14 0.11379 0.00002 0.00040 -0.00116 -0.00075 0.11304 D15 -2.69154 -0.00001 0.00072 0.00311 0.00380 -2.68775 D16 2.27181 0.00002 0.00025 0.00344 0.00366 2.27547 D17 -1.57236 -0.00002 -0.03373 -0.19346 -0.22716 -1.79953 D18 1.57172 -0.00003 -0.03438 -0.19798 -0.23233 1.33939 D19 2.99263 -0.00002 -0.03144 -0.17779 -0.20926 2.78336 D20 -0.14647 -0.00003 -0.03209 -0.18231 -0.21443 -0.36091 D21 2.09848 -0.00004 -0.03165 -0.18282 -0.21444 1.88404 D22 -1.04063 -0.00004 -0.03230 -0.18735 -0.21961 -1.26023 D23 1.23378 -0.00001 -0.03372 -0.18967 -0.22342 1.01036 D24 -1.90532 -0.00001 -0.03437 -0.19420 -0.22859 -2.13391 D25 -0.52555 -0.00002 0.00113 -0.00227 -0.00113 -0.52668 D26 0.47679 0.00001 0.00058 -0.00103 -0.00045 0.47634 D27 0.23508 0.00002 -0.00266 0.00510 0.00244 0.23752 D28 -0.98189 0.00000 -0.00164 0.00515 0.00351 -0.97838 D29 0.01962 -0.00002 -0.00029 0.00578 0.00548 0.02511 D30 -1.01321 0.00000 -0.00017 0.00478 0.00461 -1.00860 D31 1.53168 0.00000 0.00133 -0.00417 -0.00285 1.52884 D32 0.27130 0.00002 0.00120 -0.01033 -0.00915 0.26215 D33 -0.80683 0.00003 -0.00041 0.00156 0.00115 -0.80568 D34 0.19876 0.00000 -0.00109 0.00394 0.00285 0.20161 D35 0.26419 0.00001 0.00025 -0.00295 -0.00270 0.26149 D36 1.26978 -0.00001 -0.00044 -0.00057 -0.00100 1.26878 D37 1.78854 0.00002 -0.00054 0.00404 0.00351 1.79204 D38 0.62177 0.00001 0.00085 -0.00069 0.00016 0.62193 D39 1.13710 0.00001 -0.00019 0.00221 0.00203 1.13913 D40 -0.02967 -0.00001 0.00120 -0.00252 -0.00132 -0.03099 D41 -2.02543 -0.00001 -0.00011 -0.00017 -0.00029 -2.02572 D42 0.09839 0.00000 0.00087 -0.00461 -0.00374 0.09465 D43 -1.29887 0.00000 0.00037 -0.00212 -0.00176 -1.30063 D44 0.82494 0.00000 0.00135 -0.00655 -0.00520 0.81974 D45 -0.25264 -0.00001 0.00004 0.00208 0.00213 -0.25051 D46 -1.46160 -0.00002 0.00045 -0.00141 -0.00097 -1.46256 D47 0.63850 -0.00001 -0.00052 0.00456 0.00404 0.64255 D48 -0.57046 -0.00001 -0.00012 0.00107 0.00095 -0.56951 D49 0.55642 -0.00001 -0.00127 0.00449 0.00322 0.55965 D50 -0.63146 0.00001 -0.00215 0.00662 0.00448 -0.62698 D51 -0.26045 -0.00001 -0.00006 0.00215 0.00210 -0.25835 D52 -1.44833 0.00001 -0.00094 0.00429 0.00335 -1.44497 D53 -1.13823 -0.00006 0.00596 -0.00950 -0.00356 -1.14179 D54 0.14236 -0.00002 0.00390 -0.00695 -0.00304 0.13932 D55 -0.42308 -0.00004 0.00309 -0.00214 0.00095 -0.42213 D56 0.85752 0.00000 0.00104 0.00042 0.00146 0.85899 D57 1.95664 0.00001 0.00153 -0.00750 -0.00598 1.95066 D58 1.25505 0.00000 0.00251 -0.01025 -0.00775 1.24730 D59 0.73932 0.00000 0.00137 -0.00534 -0.00398 0.73534 D60 0.03773 -0.00001 0.00235 -0.00809 -0.00575 0.03198 D61 0.25650 0.00001 0.00002 -0.00220 -0.00218 0.25431 D62 1.31048 0.00001 0.00013 -0.00005 0.00008 1.31056 D63 -0.87173 0.00002 -0.00126 -0.00084 -0.00210 -0.87383 D64 0.18225 0.00001 -0.00115 0.00131 0.00016 0.18242 D65 -1.00579 0.00001 0.00035 -0.00218 -0.00183 -1.00762 D66 -0.18613 0.00002 -0.00028 -0.00124 -0.00153 -0.18766 D67 0.05907 -0.00003 0.00137 -0.00177 -0.00040 0.05867 D68 0.87874 -0.00002 0.00074 -0.00083 -0.00010 0.87864 D69 2.38941 0.00002 -0.00011 -0.00136 -0.00148 2.38793 D70 0.59051 0.00002 -0.00101 -0.00088 -0.00191 0.58860 D71 0.60190 0.00003 0.00052 -0.00223 -0.00171 0.60019 D72 -1.19700 0.00003 -0.00038 -0.00175 -0.00214 -1.19914 D73 -0.59844 0.00000 -0.00200 0.00306 0.00106 -0.59738 D74 0.63647 0.00003 -0.00290 0.00563 0.00273 0.63920 D75 -1.47308 0.00000 -0.00177 0.00307 0.00130 -1.47177 D76 -0.23817 0.00003 -0.00267 0.00564 0.00297 -0.23519 D77 -0.86770 -0.00002 0.00144 -0.00490 -0.00345 -0.87116 D78 0.16882 0.00000 0.00041 -0.00317 -0.00275 0.16607 D79 0.23456 -0.00002 0.00242 -0.00598 -0.00356 0.23100 D80 1.27109 0.00000 0.00139 -0.00425 -0.00286 1.26823 D81 1.30025 -0.00001 0.00004 0.00073 0.00077 1.30102 D82 0.21174 -0.00002 0.00072 0.00010 0.00082 0.21255 D83 0.23712 -0.00002 0.00241 -0.00505 -0.00264 0.23449 D84 -0.85139 -0.00003 0.00310 -0.00568 -0.00258 -0.85398 D85 -0.61098 0.00002 -0.00258 0.00979 0.00722 -0.60376 D86 0.59714 0.00000 -0.00276 0.00916 0.00639 0.60353 D87 -1.43978 0.00004 -0.00240 0.00700 0.00460 -1.43518 D88 -0.23166 0.00003 -0.00259 0.00637 0.00377 -0.22788 D89 -2.09236 0.00003 -0.00162 0.00374 0.00212 -2.09024 D90 0.12080 0.00001 -0.00021 -0.00080 -0.00101 0.11978 D91 -1.38591 0.00003 -0.00226 0.00515 0.00290 -1.38301 D92 0.82725 0.00001 -0.00084 0.00061 -0.00023 0.82702 D93 0.44495 -0.00004 -0.00052 0.00931 0.00878 0.45373 D94 -0.28132 -0.00003 0.00076 -0.00042 0.00033 -0.28099 D95 -0.41865 -0.00002 -0.00161 0.01317 0.01156 -0.40709 D96 -1.14492 0.00000 -0.00033 0.00344 0.00311 -1.14181 D97 -3.13942 -0.00001 -0.00070 -0.00489 -0.00558 3.13819 D98 0.00139 0.00000 -0.00054 -0.00438 -0.00491 -0.00352 D99 -0.00027 0.00000 -0.00006 -0.00044 -0.00050 -0.00077 D100 3.14053 0.00000 0.00010 0.00007 0.00017 3.14070 D101 3.13915 0.00000 0.00058 0.00428 0.00487 -3.13917 D102 -0.00370 0.00001 0.00069 0.00401 0.00470 0.00101 D103 0.00000 0.00000 -0.00005 -0.00015 -0.00021 -0.00021 D104 3.14034 0.00000 0.00005 -0.00042 -0.00037 3.13997 D105 0.00040 0.00000 0.00007 0.00069 0.00076 0.00116 D106 -3.14159 0.00000 0.00006 0.00031 0.00037 -3.14121 D107 -3.14037 0.00000 -0.00010 0.00015 0.00006 -3.14031 D108 0.00083 0.00000 -0.00010 -0.00023 -0.00033 0.00050 D109 0.00014 0.00001 0.00015 0.00048 0.00063 0.00077 D110 -3.14126 0.00000 0.00021 0.00044 0.00065 -3.14061 D111 -3.14014 0.00000 0.00005 0.00076 0.00081 -3.13933 D112 0.00165 0.00000 0.00011 0.00072 0.00083 0.00248 D113 -0.00025 0.00000 0.00004 -0.00035 -0.00031 -0.00056 D114 3.14140 0.00000 -0.00006 -0.00025 -0.00032 3.14109 D115 -3.14144 0.00000 0.00004 0.00004 0.00008 -3.14136 D116 0.00021 0.00000 -0.00006 0.00013 0.00008 0.00029 D117 -0.00001 0.00000 -0.00014 -0.00021 -0.00035 -0.00036 D118 3.14153 0.00000 -0.00004 -0.00030 -0.00035 3.14118 D119 3.14139 0.00000 -0.00020 -0.00017 -0.00037 3.14101 D120 -0.00026 0.00000 -0.00011 -0.00026 -0.00037 -0.00063 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.471949 0.001800 NO RMS Displacement 0.100300 0.001200 NO Predicted change in Energy=-3.115629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:29:13 2008, MaxMem= 1009254400 cpu: 6.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.591702 -0.288284 -0.064489 2 29 0 -0.832387 0.191551 6.436189 3 29 0 2.218772 -0.568595 3.999866 4 29 0 -1.906266 0.404383 4.236360 5 29 0 -0.152611 -1.320915 4.266908 6 29 0 0.998843 -1.616258 2.006920 7 29 0 -1.038132 -0.310001 2.020807 8 29 0 -0.834635 2.093180 2.627220 9 29 0 1.248391 0.823553 2.098696 10 29 0 0.484277 1.143113 4.541535 11 7 0 0.286117 -0.152562 -2.085270 12 6 0 1.291174 0.246667 -2.912305 13 6 0 -0.924448 -0.462795 -2.626277 14 6 0 1.122209 0.348269 -4.301911 15 1 0 2.238857 0.484890 -2.438752 16 6 0 -1.170173 -0.384543 -4.006026 17 1 0 -1.696484 -0.777784 -1.931028 18 6 0 -0.129806 0.027799 -4.860423 19 1 0 1.951478 0.670600 -4.923635 20 1 0 -2.150929 -0.640472 -4.394287 21 1 0 -0.290640 0.097403 -5.932690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.672113 0.000000 3 Cu 4.386903 3.977821 0.000000 4 Cu 5.021646 2.457186 4.244826 0.000000 5 Cu 4.514568 2.730463 2.502150 2.460262 0.000000 6 Cu 2.493995 5.122499 2.560793 4.182469 2.553550 7 Cu 2.646751 4.448537 3.819813 2.484487 2.617454 8 Cu 3.866667 4.257281 4.276973 2.567053 3.848347 9 Cu 2.519284 4.852104 2.548365 3.833689 3.355994 10 Cu 4.824510 2.495754 2.496362 2.520624 2.559780 11 N 2.048257 8.601438 6.398212 6.714144 6.473615 12 C 2.980853 9.586808 7.021623 7.832745 7.488853 13 C 2.981932 9.086525 7.334630 6.986540 6.989141 14 C 4.317682 10.915667 8.423930 9.059629 8.822471 15 H 2.991328 9.395912 6.524265 7.857839 7.344789 16 C 4.318470 10.463548 8.695581 8.312711 8.387709 17 H 2.993221 8.467384 7.109747 6.283168 6.410378 18 C 4.860192 11.319623 9.185653 9.276264 9.226468 19 H 5.136122 11.705768 9.013098 9.942765 9.636358 20 H 5.137432 10.942121 9.463681 8.697105 8.914739 21 H 5.946685 12.381095 10.266273 10.301167 10.298663 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.419869 0.000000 8 Cu 4.184059 2.486851 0.000000 9 Cu 2.454257 2.553272 2.496055 0.000000 10 Cu 3.781954 3.283799 2.511326 2.579429 0.000000 11 N 4.404135 4.317209 5.339196 4.402765 6.755190 12 C 5.268275 5.483715 6.214098 5.044279 7.550790 13 C 5.147430 4.650984 5.842971 5.357358 7.479370 14 C 6.608777 6.713952 7.408564 6.419469 8.901981 15 H 5.071140 5.590901 6.139790 4.656624 7.227463 16 C 6.509783 6.028740 7.088841 6.676569 8.839216 17 H 4.845128 4.033516 5.455534 5.241684 7.095043 18 C 7.151026 6.949136 7.799192 7.138766 9.487773 19 H 7.360016 7.623951 8.173224 7.059098 9.589859 20 H 7.200602 6.519276 7.648990 7.473792 9.485483 21 H 8.224160 7.998927 8.806312 8.209693 10.554780 11 12 13 14 15 11 N 0.000000 12 C 1.361436 0.000000 13 C 1.361764 2.343955 0.000000 14 C 2.421441 1.403523 2.766654 0.000000 15 H 2.084344 1.085867 3.307532 2.176449 0.000000 16 C 2.421549 2.766384 1.403643 2.424783 3.851461 17 H 2.084563 3.307341 1.085647 3.851508 4.164018 18 C 2.811938 2.421209 2.421476 1.407898 3.418185 19 H 3.392247 2.158975 3.851414 1.085415 2.508330 20 H 3.392463 3.851150 2.159093 3.420463 4.935664 21 H 3.898432 3.412791 3.412902 2.172214 4.330832 16 17 18 19 20 16 C 0.000000 17 H 2.176524 0.000000 18 C 1.407971 3.418303 0.000000 19 H 3.420531 4.935701 2.179205 0.000000 20 H 1.085416 2.508589 2.179175 4.339223 0.000000 21 H 2.172069 4.330779 1.086494 2.524646 2.524246 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3040955 0.0878339 0.0815125 Leave Link 202 at Wed Jul 30 15:29:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.3900544864 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:29:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6717 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 299 299 299 299. Leave Link 302 at Wed Jul 30 15:29:52 2008, MaxMem= 1009254400 cpu: 24.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:30:03 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.17032817318 Leave Link 401 at Wed Jul 30 15:30:27 2008, MaxMem= 1009254400 cpu: 50.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.04527173180 DIIS: error= 1.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.04527173180 IErMin= 1 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.18D-03 MaxDP=1.59D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.11D-03 CP: 9.69D-01 E= -2206.16045313984 Delta-E= 3.884818591965 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.17D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2210.04527173180 IErMin= 1 ErrMin= 1.18D-02 ErrMax= 1.17D-01 EMaxC= 1.00D+00 BMatC= 5.03D+00 BMatP= 1.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.163D-02 Coeff: 0.998D+00 0.163D-02 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.98D-03 MaxDP=4.35D-02 DE= 3.88D+00 OVMax= 1.47D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-03 CP: 9.99D-01 4.80D-02 E= -2210.08148493590 Delta-E= -3.921031796061 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08148493590 IErMin= 3 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D+00 BMatC= 5.09D-04 BMatP= 1.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.703D-02 0.104D+01 Coeff: -0.507D-01 0.703D-02 0.104D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=8.10D-03 DE=-3.92D+00 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.87D-04 CP: 9.98D-01 5.62D-02 1.08D+00 E= -2210.08138482449 Delta-E= 0.000100111411 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.08148493590 IErMin= 4 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D+00 BMatC= 1.21D-03 BMatP= 5.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.553D-02 0.748D+00 0.295D+00 Coeff: -0.484D-01 0.553D-02 0.748D+00 0.295D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=5.24D-03 DE= 1.00D-04 OVMax= 5.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.98D-01 5.98D-02 1.08D+00 4.79D-01 E= -2210.08228747616 Delta-E= -0.000902651671 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08228747616 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D+00 BMatC= 3.77D-05 BMatP= 5.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.190D-02 0.174D+00 0.153D+00 0.686D+00 Coeff: -0.144D-01 0.190D-02 0.174D+00 0.153D+00 0.686D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.92D-05 MaxDP=1.28D-03 DE=-9.03D-04 OVMax= 3.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.64D-05 CP: 9.98D-01 6.19D-02 1.08D+00 4.55D-01 7.06D-01 E= -2210.08230714906 Delta-E= -0.000019672898 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08230714906 IErMin= 6 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D+00 BMatC= 1.53D-05 BMatP= 3.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.485D-03 0.250D-01 0.670D-01 0.462D+00 0.449D+00 Coeff: -0.366D-02 0.485D-03 0.250D-01 0.670D-01 0.462D+00 0.449D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=7.63D-04 DE=-1.97D-05 OVMax= 2.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 9.98D-01 6.14D-02 1.09D+00 4.63D-01 7.92D-01 CP: 6.35D-01 E= -2210.08232182389 Delta-E= -0.000014674828 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08232182389 IErMin= 7 ErrMin= 8.65D-05 ErrMax= 8.65D-05 EMaxC= 1.00D+00 BMatC= 5.10D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-03 0.602D-04-0.962D-02 0.305D-01 0.258D+00 0.356D+00 Coeff-Com: 0.366D+00 Coeff: -0.560D-03 0.602D-04-0.962D-02 0.305D-01 0.258D+00 0.356D+00 Coeff: 0.366D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.14D-04 DE=-1.47D-05 OVMax= 7.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.98D-01 6.12D-02 1.09D+00 4.78D-01 7.96D-01 CP: 6.36D-01 4.78D-01 E= -2210.08232613850 Delta-E= -0.000004314610 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08232613850 IErMin= 8 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D+00 BMatC= 3.81D-07 BMatP= 5.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.360D-04-0.106D-01 0.986D-02 0.919D-01 0.169D+00 Coeff-Com: 0.247D+00 0.493D+00 Coeff: 0.199D-03-0.360D-04-0.106D-01 0.986D-02 0.919D-01 0.169D+00 Coeff: 0.247D+00 0.493D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=1.30D-04 DE=-4.31D-06 OVMax= 2.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 9.98D-01 6.12D-02 1.09D+00 4.83D-01 8.02D-01 CP: 6.30D-01 5.24D-01 6.85D-01 E= -2210.08232644694 Delta-E= -0.000000308441 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08232644694 IErMin= 9 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D+00 BMatC= 5.59D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.315D-04-0.589D-02 0.182D-02 0.236D-01 0.606D-01 Coeff-Com: 0.113D+00 0.334D+00 0.473D+00 Coeff: 0.218D-03-0.315D-04-0.589D-02 0.182D-02 0.236D-01 0.606D-01 Coeff: 0.113D+00 0.334D+00 0.473D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.86D-05 DE=-3.08D-07 OVMax= 1.02D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 9.98D-01 6.13D-02 1.09D+00 4.83D-01 8.03D-01 CP: 6.45D-01 5.18D-01 6.53D-01 6.73D-01 E= -2210.08232649537 Delta-E= -0.000000048432 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08232649537 IErMin=10 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.194D-04-0.249D-02-0.295D-03 0.357D-02 0.172D-01 Coeff-Com: 0.420D-01 0.156D+00 0.339D+00 0.445D+00 Coeff: 0.116D-03-0.194D-04-0.249D-02-0.295D-03 0.357D-02 0.172D-01 Coeff: 0.420D-01 0.156D+00 0.339D+00 0.445D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.31D-05 DE=-4.84D-08 OVMax= 4.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.47D-01 5.30D-01 6.69D-01 7.51D-01 6.22D-01 E= -2210.08232650586 Delta-E= -0.000000010492 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08232650586 IErMin=11 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D+00 BMatC= 2.24D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.990D-05-0.552D-03-0.658D-03-0.293D-02-0.470D-03 Coeff-Com: 0.725D-02 0.507D-01 0.162D+00 0.332D+00 0.453D+00 Coeff: 0.379D-04-0.990D-05-0.552D-03-0.658D-03-0.293D-02-0.470D-03 Coeff: 0.725D-02 0.507D-01 0.162D+00 0.332D+00 0.453D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=7.77D-06 DE=-1.05D-08 OVMax= 1.43D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.46D-01 5.31D-01 6.90D-01 7.48D-01 6.57D-01 CP: 7.56D-01 E= -2210.08232650786 Delta-E= -0.000000001998 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08232650786 IErMin=12 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D+00 BMatC= 1.97D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.325D-05 0.823D-04-0.296D-03-0.240D-02-0.301D-02 Coeff-Com: -0.214D-02 0.678D-02 0.397D-01 0.125D+00 0.258D+00 0.579D+00 Coeff: 0.369D-05-0.325D-05 0.823D-04-0.296D-03-0.240D-02-0.301D-02 Coeff: -0.214D-02 0.678D-02 0.397D-01 0.125D+00 0.258D+00 0.579D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.85D-06 DE=-2.00D-09 OVMax= 1.25D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.46D-01 5.30D-01 6.95D-01 7.64D-01 6.65D-01 CP: 7.79D-01 7.74D-01 E= -2210.08232650802 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08232650802 IErMin=13 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D+00 BMatC= 1.14D-10 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-05-0.133D-06 0.191D-03-0.864D-04-0.122D-02-0.244D-02 Coeff-Com: -0.323D-02-0.694D-02-0.516D-02 0.231D-01 0.916D-01 0.460D+00 Coeff-Com: 0.444D+00 Coeff: -0.539D-05-0.133D-06 0.191D-03-0.864D-04-0.122D-02-0.244D-02 Coeff: -0.323D-02-0.694D-02-0.516D-02 0.231D-01 0.916D-01 0.460D+00 Coeff: 0.444D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=2.78D-06 DE=-1.63D-10 OVMax= 5.14D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.46D-01 5.31D-01 6.94D-01 7.65D-01 6.78D-01 CP: 7.91D-01 9.10D-01 5.19D-01 E= -2210.08232650814 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08232650814 IErMin=14 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D+00 BMatC= 1.73D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-05 0.278D-06 0.124D-03-0.298D-04-0.598D-03-0.138D-02 Coeff-Com: -0.185D-02-0.551D-02-0.859D-02-0.203D-03 0.337D-01 0.268D+00 Coeff-Com: 0.332D+00 0.384D+00 Coeff: -0.410D-05 0.278D-06 0.124D-03-0.298D-04-0.598D-03-0.138D-02 Coeff: -0.185D-02-0.551D-02-0.859D-02-0.203D-03 0.337D-01 0.268D+00 Coeff: 0.332D+00 0.384D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=7.55D-07 DE=-1.15D-10 OVMax= 1.95D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.46D-01 5.32D-01 6.93D-01 7.66D-01 6.83D-01 CP: 8.06D-01 8.82D-01 5.77D-01 6.35D-01 E= -2210.08232650823 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.08232650823 IErMin=15 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D+00 BMatC= 8.63D-13 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-05 0.203D-06 0.326D-04-0.130D-05-0.969D-04-0.270D-03 Coeff-Com: -0.404D-03-0.161D-02-0.389D-02-0.540D-02 0.131D-02 0.594D-01 Coeff-Com: 0.978D-01 0.212D+00 0.641D+00 Coeff: -0.130D-05 0.203D-06 0.326D-04-0.130D-05-0.969D-04-0.270D-03 Coeff: -0.404D-03-0.161D-02-0.389D-02-0.540D-02 0.131D-02 0.594D-01 Coeff: 0.978D-01 0.212D+00 0.641D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.30D-07 DE=-8.91D-11 OVMax= 8.74D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 9.98D-01 6.13D-02 1.09D+00 4.82D-01 8.03D-01 CP: 6.46D-01 5.32D-01 6.93D-01 7.67D-01 6.83D-01 CP: 8.11D-01 8.96D-01 5.95D-01 6.56D-01 9.01D-01 E= -2210.08232650822 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2210.08232650823 IErMin=16 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D+00 BMatC= 3.32D-13 BMatP= 8.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-06 0.110D-06-0.117D-06 0.462D-05 0.324D-04 0.489D-04 Coeff-Com: 0.383D-04-0.956D-04-0.111D-02-0.381D-02-0.459D-02-0.306D-02 Coeff-Com: 0.824D-02 0.860D-01 0.441D+00 0.477D+00 Coeff: -0.109D-06 0.110D-06-0.117D-06 0.462D-05 0.324D-04 0.489D-04 Coeff: 0.383D-04-0.956D-04-0.111D-02-0.381D-02-0.459D-02-0.306D-02 Coeff: 0.824D-02 0.860D-01 0.441D+00 0.477D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=1.77D-07 DE= 6.37D-12 OVMax= 4.41D-07 SCF Done: E(RB+HF-LYP) = -2210.08232651 A.U. after 16 cycles Convg = 0.6089D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056319439D+03 PE=-1.266655503644D+04 EE= 5.294026336006D+03 Leave Link 502 at Wed Jul 30 15:40:58 2008, MaxMem= 1009254400 cpu: 2463.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6717 LenP2D= 26011. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 15:41:20 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 15:41:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 15:44:03 2008, MaxMem= 1009254400 cpu: 564.4 (Enter /share/apps//g03/l716.exe) Dipole = 2.52519998D-02-2.15154195D-04-3.94834678D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000190494 -0.000050192 -0.000168870 2 29 0.000017193 -0.000007294 0.000105661 3 29 -0.000508317 0.000144014 -0.000118199 4 29 -0.000188800 0.000086806 -0.000408641 5 29 0.000412874 -0.000073344 -0.000208626 6 29 0.000280560 -0.000081832 0.000426892 7 29 -0.000269591 0.000036723 0.000369683 8 29 -0.000023126 0.000211056 -0.000180667 9 29 -0.000062660 -0.000001181 -0.000008886 10 29 0.000437507 -0.000334056 0.000178287 11 7 0.000087023 0.000057975 0.000053555 12 6 0.000053639 0.000039832 -0.000017583 13 6 -0.000066470 -0.000065952 -0.000055296 14 6 0.000028511 0.000018375 -0.000013668 15 1 -0.000029452 0.000013444 0.000013455 16 6 0.000061359 0.000001580 0.000033142 17 1 -0.000005673 0.000026971 0.000009852 18 6 -0.000047627 -0.000005394 -0.000016095 19 1 0.000005340 0.000007280 -0.000004509 20 1 0.000005614 -0.000019990 0.000003921 21 1 0.000002590 -0.000004821 0.000006590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508317 RMS 0.000166104 Leave Link 716 at Wed Jul 30 15:44:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188374 RMS 0.000042825 Search for a local minimum. Step number 104 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 99101102103104 Trust test= 7.65D-01 RLast= 6.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00096 0.00144 0.00229 0.00293 Eigenvalues --- 0.00645 0.00809 0.00846 0.00894 0.01097 Eigenvalues --- 0.01539 0.01907 0.02058 0.02066 0.02099 Eigenvalues --- 0.02117 0.02142 0.02178 0.02210 0.02366 Eigenvalues --- 0.02631 0.02948 0.03140 0.03648 0.04284 Eigenvalues --- 0.05676 0.06554 0.07570 0.07676 0.08505 Eigenvalues --- 0.08955 0.09406 0.09738 0.10019 0.10968 Eigenvalues --- 0.11403 0.11755 0.13378 0.16001 0.16004 Eigenvalues --- 0.16006 0.16134 0.17063 0.22039 0.22450 Eigenvalues --- 0.24514 0.33180 0.33627 0.33962 0.33969 Eigenvalues --- 0.36405 0.41054 0.43888 0.45422 0.45919 Eigenvalues --- 0.54587 0.621241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.46677197D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08918388 RMS(Int)= 0.00666475 Iteration 2 RMS(Cart)= 0.01070381 RMS(Int)= 0.00008135 Iteration 3 RMS(Cart)= 0.00008275 RMS(Int)= 0.00004140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71297 0.00014 0.00000 0.00048 0.00048 4.71345 R2 5.00163 0.00009 0.00000 -0.00211 -0.00212 4.99952 R3 7.30694 -0.00002 0.00000 -0.00279 -0.00277 7.30417 R4 4.76076 -0.00002 0.00000 0.00046 0.00048 4.76124 R5 3.87065 -0.00002 0.00000 -0.00034 -0.00034 3.87031 R6 7.51699 -0.00009 0.00000 -0.00684 -0.00684 7.51015 R7 4.64341 0.00013 0.00000 0.00260 0.00259 4.64600 R8 5.15983 0.00005 0.00000 -0.00930 -0.00930 5.15053 R9 4.71629 0.00002 0.00000 -0.00092 -0.00092 4.71537 R10 4.72838 -0.00017 0.00000 0.00016 0.00012 4.72850 R11 4.83920 -0.00017 0.00000 -0.00123 -0.00123 4.83797 R12 4.81571 -0.00008 0.00000 0.00293 0.00293 4.81864 R13 4.71744 -0.00018 0.00000 0.00467 0.00469 4.72213 R14 4.64922 0.00011 0.00000 -0.00096 -0.00095 4.64828 R15 4.69500 -0.00019 0.00000 0.00201 0.00201 4.69701 R16 4.85103 0.00004 0.00000 0.00095 0.00095 4.85198 R17 4.76329 0.00008 0.00000 -0.00164 -0.00166 4.76163 R18 4.82551 -0.00017 0.00000 0.00189 0.00191 4.82742 R19 4.94627 -0.00001 0.00000 0.00436 0.00437 4.95064 R20 4.57289 0.00014 0.00000 -0.00407 -0.00403 4.56886 R21 4.63787 -0.00001 0.00000 0.00313 0.00311 4.64098 R22 4.69947 0.00003 0.00000 -0.00421 -0.00423 4.69523 R23 4.71686 0.00003 0.00000 0.00282 0.00280 4.71966 R24 4.74572 0.00016 0.00000 0.00040 0.00038 4.74610 R25 4.87441 -0.00003 0.00000 -0.00444 -0.00446 4.86996 R26 2.57274 0.00005 0.00000 0.00022 0.00022 2.57296 R27 2.57336 0.00004 0.00000 -0.00006 -0.00006 2.57330 R28 2.65227 0.00001 0.00000 0.00000 0.00000 2.65228 R29 2.05199 -0.00002 0.00000 0.00001 0.00001 2.05200 R30 2.65250 -0.00003 0.00000 -0.00004 -0.00004 2.65246 R31 2.05158 0.00000 0.00000 0.00003 0.00003 2.05161 R32 2.66054 0.00003 0.00000 0.00003 0.00003 2.66057 R33 2.05114 0.00001 0.00000 0.00001 0.00001 2.05114 R34 2.66068 0.00000 0.00000 0.00001 0.00001 2.66069 R35 2.05114 0.00000 0.00000 -0.00001 -0.00001 2.05113 R36 2.05318 -0.00001 0.00000 0.00000 0.00000 2.05317 A1 1.37962 0.00001 0.00000 0.00024 0.00024 1.37986 A2 2.64467 0.00003 0.00000 -0.01186 -0.01175 2.63292 A3 1.03285 0.00000 0.00000 0.00016 0.00014 1.03299 A4 2.32674 0.00001 0.00000 0.00850 0.00846 2.33519 A5 2.20303 -0.00003 0.00000 0.01291 0.01280 2.21584 A6 2.59978 -0.00002 0.00000 0.00846 0.00824 2.60802 A7 1.37296 -0.00002 0.00000 0.00151 0.00151 1.37447 A8 1.02011 -0.00002 0.00000 0.00116 0.00115 1.02126 A9 1.76138 0.00002 0.00000 -0.00028 -0.00027 1.76111 A10 1.63129 0.00003 0.00000 0.00008 0.00007 1.63136 A11 1.45352 0.00003 0.00000 0.00085 0.00084 1.45435 A12 1.07527 0.00003 0.00000 -0.00076 -0.00076 1.07452 A13 1.68947 0.00005 0.00000 -0.00192 -0.00192 1.68755 A14 2.24048 0.00000 0.00000 -0.00222 -0.00222 2.23826 A15 2.02164 0.00000 0.00000 0.00044 0.00044 2.02208 A16 1.74322 0.00001 0.00000 0.00108 0.00108 1.74429 A17 1.07925 -0.00003 0.00000 0.00018 0.00018 1.07943 A18 1.43119 0.00001 0.00000 -0.00156 -0.00156 1.42963 A19 2.64554 0.00001 0.00000 -0.00047 -0.00046 2.64508 A20 1.96448 -0.00003 0.00000 0.00137 0.00137 1.96585 A21 2.05259 -0.00001 0.00000 0.00104 0.00104 2.05363 A22 1.68396 0.00002 0.00000 -0.00133 -0.00133 1.68264 A23 1.97309 0.00000 0.00000 -0.00132 -0.00132 1.97178 A24 2.10170 -0.00001 0.00000 -0.00007 -0.00006 2.10164 A25 2.21414 -0.00001 0.00000 0.00108 0.00107 2.21521 A26 1.74741 -0.00001 0.00000 0.00105 0.00103 1.74845 A27 1.46839 0.00001 0.00000 0.00051 0.00048 1.46888 A28 1.10263 -0.00001 0.00000 0.00005 0.00002 1.10265 A29 2.72729 -0.00001 0.00000 0.00076 0.00078 2.72807 A30 2.06114 -0.00005 0.00000 0.00098 0.00098 2.06212 A31 2.04257 -0.00001 0.00000 -0.00038 -0.00038 2.04219 A32 1.70751 0.00004 0.00000 0.00098 0.00098 1.70849 A33 2.04223 -0.00002 0.00000 0.00248 0.00249 2.04472 A34 1.75705 -0.00003 0.00000 0.00067 0.00066 1.75771 A35 1.67489 -0.00003 0.00000 -0.00090 -0.00089 1.67400 A36 1.71780 -0.00004 0.00000 -0.00020 -0.00021 1.71759 A37 1.07596 0.00000 0.00000 0.00011 0.00010 1.07606 A38 1.43364 -0.00004 0.00000 -0.00081 -0.00081 1.43283 A39 2.09295 0.00001 0.00000 -0.00157 -0.00157 2.09138 A40 2.48265 0.00001 0.00000 -0.00114 -0.00112 2.48153 A41 2.02381 0.00001 0.00000 0.00110 0.00111 2.02492 A42 2.01388 0.00003 0.00000 -0.00243 -0.00240 2.01147 A43 1.69960 -0.00003 0.00000 -0.00079 -0.00077 1.69883 A44 2.03292 -0.00001 0.00000 0.00182 0.00183 2.03475 A45 2.54632 0.00000 0.00000 0.00094 0.00092 2.54724 A46 2.01720 0.00000 0.00000 -0.00028 -0.00029 2.01691 A47 2.04756 0.00000 0.00000 0.00136 0.00135 2.04891 A48 1.70114 -0.00003 0.00000 0.00214 0.00214 1.70328 A49 2.10437 -0.00006 0.00000 -0.00313 -0.00313 2.10124 A50 2.10538 0.00005 0.00000 0.00303 0.00302 2.10841 A51 2.07343 0.00000 0.00000 0.00009 0.00009 2.07351 A52 2.13389 0.00001 0.00000 0.00002 0.00002 2.13391 A53 2.03052 -0.00003 0.00000 -0.00019 -0.00020 2.03032 A54 2.11878 0.00002 0.00000 0.00017 0.00017 2.11895 A55 2.13347 -0.00003 0.00000 -0.00017 -0.00017 2.13330 A56 2.03069 0.00001 0.00000 0.00008 0.00008 2.03077 A57 2.11903 0.00002 0.00000 0.00009 0.00009 2.11912 A58 2.07527 -0.00002 0.00000 -0.00013 -0.00013 2.07514 A59 2.09052 0.00001 0.00000 0.00005 0.00005 2.09057 A60 2.11740 0.00001 0.00000 0.00008 0.00008 2.11748 A61 2.07541 0.00004 0.00000 0.00014 0.00014 2.07555 A62 2.09054 -0.00002 0.00000 -0.00008 -0.00008 2.09045 A63 2.11724 -0.00001 0.00000 -0.00006 -0.00006 2.11718 A64 2.07491 0.00000 0.00000 0.00005 0.00005 2.07496 A65 2.10431 0.00000 0.00000 0.00002 0.00002 2.10433 A66 2.10396 0.00000 0.00000 -0.00007 -0.00007 2.10390 D1 -0.90673 0.00003 0.00000 -0.00265 -0.00263 -0.90936 D2 0.34327 0.00001 0.00000 -0.00234 -0.00234 0.34093 D3 2.67255 -0.00002 0.00000 -0.01477 -0.01454 2.65800 D4 -2.36064 -0.00003 0.00000 -0.01446 -0.01425 -2.37489 D5 0.27720 0.00002 0.00000 -0.00072 -0.00072 0.27648 D6 -0.99379 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-0.23763 -0.23773 -2.37164 D25 -0.52668 -0.00003 0.00000 0.00062 0.00062 -0.52606 D26 0.47634 0.00000 0.00000 0.00121 0.00120 0.47754 D27 0.23752 0.00002 0.00000 -0.00167 -0.00168 0.23584 D28 -0.97838 -0.00001 0.00000 0.00029 0.00029 -0.97809 D29 0.02511 0.00000 0.00000 0.00301 0.00301 0.02812 D30 -1.00860 -0.00004 0.00000 0.00369 0.00369 -1.00491 D31 1.52884 0.00003 0.00000 -0.00061 -0.00061 1.52823 D32 0.26215 0.00005 0.00000 -0.00529 -0.00530 0.25685 D33 -0.80568 0.00001 0.00000 0.00259 0.00259 -0.80310 D34 0.20161 -0.00004 0.00000 0.00168 0.00168 0.20329 D35 0.26149 0.00003 0.00000 -0.00034 -0.00034 0.26115 D36 1.26878 -0.00002 0.00000 -0.00124 -0.00125 1.26754 D37 1.79204 0.00000 0.00000 0.00140 0.00138 1.79343 D38 0.62193 0.00002 0.00000 0.00089 0.00089 0.62281 D39 1.13913 -0.00002 0.00000 0.00040 0.00038 1.13951 D40 -0.03099 0.00001 0.00000 -0.00012 -0.00012 -0.03110 D41 -2.02572 0.00000 0.00000 -0.00033 -0.00035 -2.02607 D42 0.09465 0.00001 0.00000 -0.00332 -0.00331 0.09135 D43 -1.30063 0.00002 0.00000 -0.00103 -0.00105 -1.30168 D44 0.81974 0.00003 0.00000 -0.00401 -0.00400 0.81574 D45 -0.25051 -0.00003 0.00000 0.00046 0.00046 -0.25005 D46 -1.46256 -0.00001 0.00000 -0.00032 -0.00032 -1.46289 D47 0.64255 -0.00005 0.00000 0.00230 0.00230 0.64484 D48 -0.56951 -0.00002 0.00000 0.00152 0.00152 -0.56799 D49 0.55965 -0.00002 0.00000 -0.00049 -0.00050 0.55915 D50 -0.62698 -0.00002 0.00000 0.00041 0.00041 -0.62657 D51 -0.25835 -0.00003 0.00000 0.00011 0.00011 -0.25824 D52 -1.44497 -0.00002 0.00000 0.00102 0.00101 -1.44396 D53 -1.14179 -0.00002 0.00000 0.00154 0.00155 -1.14024 D54 0.13932 -0.00002 0.00000 0.00260 0.00261 0.14193 D55 -0.42213 -0.00004 0.00000 0.00134 0.00135 -0.42077 D56 0.85899 -0.00004 0.00000 0.00240 0.00241 0.86139 D57 1.95066 0.00000 0.00000 -0.00335 -0.00334 1.94732 D58 1.24730 0.00000 0.00000 -0.00402 -0.00401 1.24329 D59 0.73534 0.00002 0.00000 -0.00090 -0.00090 0.73445 D60 0.03198 0.00002 0.00000 -0.00158 -0.00157 0.03041 D61 0.25431 0.00003 0.00000 -0.00054 -0.00054 0.25377 D62 1.31056 0.00002 0.00000 0.00133 0.00132 1.31188 D63 -0.87383 0.00003 0.00000 -0.00246 -0.00246 -0.87629 D64 0.18242 0.00002 0.00000 -0.00059 -0.00060 0.18181 D65 -1.00762 -0.00002 0.00000 0.00035 0.00035 -1.00727 D66 -0.18766 -0.00002 0.00000 -0.00049 -0.00050 -0.18815 D67 0.05867 0.00000 0.00000 0.00222 0.00222 0.06089 D68 0.87864 -0.00001 0.00000 0.00138 0.00137 0.88001 D69 2.38793 0.00003 0.00000 -0.00165 -0.00163 2.38630 D70 0.58860 0.00006 0.00000 -0.00318 -0.00318 0.58543 D71 0.60019 0.00002 0.00000 -0.00145 -0.00143 0.59875 D72 -1.19914 0.00006 0.00000 -0.00298 -0.00298 -1.20212 D73 -0.59738 0.00000 0.00000 -0.00149 -0.00149 -0.59887 D74 0.63920 0.00002 0.00000 -0.00011 -0.00011 0.63909 D75 -1.47177 -0.00001 0.00000 -0.00134 -0.00134 -1.47312 D76 -0.23519 0.00001 0.00000 0.00004 0.00004 -0.23515 D77 -0.87116 0.00000 0.00000 -0.00220 -0.00220 -0.87336 D78 0.16607 0.00003 0.00000 -0.00189 -0.00188 0.16418 D79 0.23100 -0.00001 0.00000 -0.00096 -0.00096 0.23005 D80 1.26823 0.00002 0.00000 -0.00065 -0.00064 1.26759 D81 1.30102 -0.00005 0.00000 0.00051 0.00050 1.30152 D82 0.21255 -0.00004 0.00000 0.00178 0.00177 0.21432 D83 0.23449 -0.00001 0.00000 -0.00003 -0.00003 0.23445 D84 -0.85398 0.00000 0.00000 0.00124 0.00124 -0.85274 D85 -0.60376 -0.00001 0.00000 0.00402 0.00401 -0.59975 D86 0.60353 -0.00004 0.00000 0.00232 0.00232 0.60585 D87 -1.43518 0.00002 0.00000 0.00266 0.00264 -1.43253 D88 -0.22788 0.00000 0.00000 0.00095 0.00095 -0.22693 D89 -2.09024 -0.00001 0.00000 -0.00006 -0.00005 -2.09029 D90 0.11978 0.00001 0.00000 -0.00205 -0.00205 0.11774 D91 -1.38301 0.00002 0.00000 -0.00014 -0.00014 -1.38315 D92 0.82702 0.00003 0.00000 -0.00213 -0.00213 0.82488 D93 0.45373 -0.00005 0.00000 0.00623 0.00625 0.45998 D94 -0.28099 -0.00003 0.00000 0.00103 0.00104 -0.27995 D95 -0.40709 -0.00007 0.00000 0.00701 0.00701 -0.40009 D96 -1.14181 -0.00005 0.00000 0.00181 0.00180 -1.14001 D97 3.13819 0.00000 0.00000 -0.00526 -0.00525 3.13294 D98 -0.00352 -0.00001 0.00000 -0.00525 -0.00525 -0.00877 D99 -0.00077 0.00000 0.00000 -0.00048 -0.00048 -0.00125 D100 3.14070 -0.00001 0.00000 -0.00047 -0.00047 3.14023 D101 -3.13917 0.00001 0.00000 0.00522 0.00523 -3.13394 D102 0.00101 0.00001 0.00000 0.00509 0.00510 0.00610 D103 -0.00021 0.00001 0.00000 0.00043 0.00043 0.00022 D104 3.13997 0.00002 0.00000 0.00030 0.00029 3.14026 D105 0.00116 -0.00001 0.00000 0.00028 0.00028 0.00144 D106 -3.14121 0.00000 0.00000 0.00004 0.00004 -3.14117 D107 -3.14031 0.00000 0.00000 0.00027 0.00028 -3.14003 D108 0.00050 0.00001 0.00000 0.00003 0.00003 0.00054 D109 0.00077 -0.00001 0.00000 -0.00018 -0.00018 0.00059 D110 -3.14061 -0.00001 0.00000 0.00004 0.00004 -3.14057 D111 -3.13933 -0.00002 0.00000 -0.00004 -0.00004 -3.13938 D112 0.00248 -0.00001 0.00000 0.00018 0.00018 0.00266 D113 -0.00056 0.00001 0.00000 -0.00002 -0.00003 -0.00059 D114 3.14109 0.00000 0.00000 0.00002 0.00002 3.14111 D115 -3.14136 0.00000 0.00000 0.00022 0.00022 -3.14114 D116 0.00029 0.00000 0.00000 0.00026 0.00026 0.00055 D117 -0.00036 0.00000 0.00000 -0.00002 -0.00002 -0.00038 D118 3.14118 0.00000 0.00000 -0.00007 -0.00007 3.14112 D119 3.14101 0.00000 0.00000 -0.00025 -0.00025 3.14077 D120 -0.00063 0.00000 0.00000 -0.00029 -0.00029 -0.00092 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.441965 0.001800 NO RMS Displacement 0.098320 0.001200 NO Predicted change in Energy=-2.390059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:44:27 2008, MaxMem= 1009254400 cpu: 7.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.543765 -0.318490 -0.063939 2 29 0 -0.789120 0.271759 6.444926 3 29 0 2.150987 -0.788823 3.990296 4 29 0 -1.850051 0.607477 4.252618 5 29 0 -0.284685 -1.289836 4.268795 6 29 0 0.818047 -1.692063 1.999877 7 29 0 -1.069255 -0.181195 2.028588 8 29 0 -0.619173 2.183906 2.642600 9 29 0 1.322400 0.709381 2.100612 10 29 0 0.604839 1.094043 4.545696 11 7 0 0.258166 -0.165885 -2.086258 12 6 0 1.229321 0.362133 -2.881170 13 6 0 -0.898402 -0.596697 -2.661637 14 6 0 1.079434 0.475911 -4.272022 15 1 0 2.133935 0.693966 -2.380491 16 6 0 -1.122084 -0.514824 -4.044901 17 1 0 -1.644777 -1.011662 -1.991266 18 6 0 -0.116754 0.030464 -4.866103 19 1 0 1.880177 0.903092 -4.867389 20 1 0 -2.059636 -0.869502 -4.461216 21 1 0 -0.261821 0.106040 -5.940211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670106 0.000000 3 Cu 4.386479 3.974201 0.000000 4 Cu 5.021995 2.458556 4.245795 0.000000 5 Cu 4.516905 2.725542 2.502214 2.459761 0.000000 6 Cu 2.494248 5.118403 2.560144 4.181084 2.554563 7 Cu 2.645629 4.448335 3.819355 2.485549 2.619763 8 Cu 3.865200 4.259445 4.281027 2.567556 3.850100 9 Cu 2.519538 4.850061 2.549916 3.834835 3.358661 10 Cu 4.821589 2.495265 2.498846 2.519747 2.559454 11 N 2.048079 8.606361 6.394946 6.724880 6.476469 12 C 2.978258 9.542450 7.027888 7.773908 7.492877 13 C 2.984171 9.148533 7.320102 7.082555 6.991993 14 C 4.315782 10.880540 8.426961 9.014914 8.827471 15 H 2.986656 9.306476 6.541091 7.738072 7.348346 16 C 4.319914 10.524545 8.680579 8.404660 8.391628 17 H 2.997464 8.576052 7.087776 6.453668 6.412144 18 C 4.859921 11.333565 9.178762 9.299910 9.231346 19 H 5.133360 11.640112 9.021889 9.857815 9.641857 20 H 5.139781 11.039050 9.442664 8.840604 8.918532 21 H 5.946407 12.397465 10.258527 10.328004 10.304018 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.417737 0.000000 8 Cu 4.183519 2.484610 0.000000 9 Cu 2.455901 2.553101 2.497535 0.000000 10 Cu 3.780084 3.280953 2.511529 2.577071 0.000000 11 N 4.397634 4.323684 5.352882 4.407785 6.759469 12 C 5.311637 5.448337 6.103100 4.994737 7.488926 13 C 5.086820 4.711692 5.995386 5.414501 7.554071 14 C 6.641171 6.689271 7.322194 6.381537 8.852089 15 H 5.158713 5.519629 5.918697 4.554021 7.104242 16 C 6.456728 6.082875 7.229020 6.726181 8.908932 17 H 4.738952 4.144892 5.721559 5.339438 7.226800 18 C 7.140213 6.963392 7.827539 7.146133 9.499151 19 H 7.417701 7.578214 8.017928 6.992974 9.501006 20 H 7.120631 6.600922 7.865268 7.549081 9.595801 21 H 8.212447 8.014749 8.837979 8.217579 10.567946 11 12 13 14 15 11 N 0.000000 12 C 1.361554 0.000000 13 C 1.361731 2.344089 0.000000 14 C 2.421559 1.403525 2.766887 0.000000 15 H 2.084328 1.085872 3.307555 2.176559 0.000000 16 C 2.421390 2.766302 1.403622 2.424835 3.851375 17 H 2.084600 3.307519 1.085665 3.851759 4.164052 18 C 2.811878 2.421132 2.421565 1.407914 3.418202 19 H 3.392391 2.159008 3.851650 1.085419 2.508543 20 H 3.392301 3.851066 2.159021 3.420481 4.935573 21 H 3.898369 3.412744 3.412934 2.172239 4.330925 16 17 18 19 20 16 C 0.000000 17 H 2.176573 0.000000 18 C 1.407978 3.418417 0.000000 19 H 3.420606 4.935957 2.179269 0.000000 20 H 1.085412 2.508579 2.179143 4.339262 0.000000 21 H 2.172032 4.330819 1.086491 2.524756 2.524133 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3045921 0.0874237 0.0816634 Leave Link 202 at Wed Jul 30 15:44:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.8216716458 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:44:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6718 LenP2D= 26003. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205456 NUsed= 214914 NTot= 214946 NSgBfM= 297 297 297 297. Leave Link 302 at Wed Jul 30 15:45:06 2008, MaxMem= 1009254400 cpu: 24.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:45:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.04522213639 Leave Link 401 at Wed Jul 30 15:45:45 2008, MaxMem= 1009254400 cpu: 61.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 214913 words used for storage of precomputed grid. IEnd= 558711 IEndB= 558711 NGot=1009254400 MDV=1008805050 LenX=1008805050 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.04690096472 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.04690096472 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 1.41D-02 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.17D-03 MaxDP=1.59D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.10D-03 CP: 9.69D-01 E= -2206.16053313086 Delta-E= 3.886367833858 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.11D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2210.04690096472 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.11D-01 EMaxC= 1.00D+00 BMatC= 5.03D+00 BMatP= 1.41D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.164D-02 Coeff: 0.998D+00 0.164D-02 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.95D-03 MaxDP=3.95D-02 DE= 3.89D+00 OVMax= 1.47D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.99D-01 4.45D-02 E= -2210.08158524005 Delta-E= -3.921052109191 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08158524005 IErMin= 3 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D+00 BMatC= 4.83D-04 BMatP= 1.41D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.680D-02 0.104D+01 Coeff: -0.504D-01 0.680D-02 0.104D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=7.31D-03 DE=-3.92D+00 OVMax= 9.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.74D-04 CP: 9.98D-01 5.25D-02 1.08D+00 E= -2210.08148606650 Delta-E= 0.000099173557 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.08158524005 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 4.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.533D-02 0.750D+00 0.293D+00 Coeff: -0.483D-01 0.533D-02 0.750D+00 0.293D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=5.01D-03 DE= 9.92D-05 OVMax= 4.98D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.98D-01 5.59D-02 1.08D+00 4.80D-01 E= -2210.08234658679 Delta-E= -0.000860520288 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08234658679 IErMin= 5 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D+00 BMatC= 3.43D-05 BMatP= 4.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.176D-02 0.165D+00 0.149D+00 0.698D+00 Coeff: -0.137D-01 0.176D-02 0.165D+00 0.149D+00 0.698D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.57D-05 MaxDP=1.29D-03 DE=-8.61D-04 OVMax= 3.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.37D-05 CP: 9.98D-01 5.79D-02 1.08D+00 4.58D-01 7.18D-01 E= -2210.08236501689 Delta-E= -0.000018430105 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08236501689 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D+00 BMatC= 1.28D-05 BMatP= 3.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.415D-03 0.197D-01 0.635D-01 0.459D+00 0.461D+00 Coeff: -0.324D-02 0.415D-03 0.197D-01 0.635D-01 0.459D+00 0.461D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=7.38D-04 DE=-1.84D-05 OVMax= 2.07D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 9.98D-01 5.74D-02 1.08D+00 4.67D-01 8.00D-01 CP: 6.37D-01 E= -2210.08237785150 Delta-E= -0.000012834606 Rises=F Damp=F DIIS: error= 8.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08237785150 IErMin= 7 ErrMin= 8.83D-05 ErrMax= 8.83D-05 EMaxC= 1.00D+00 BMatC= 4.53D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.536D-04-0.101D-01 0.299D-01 0.261D+00 0.364D+00 Coeff-Com: 0.356D+00 Coeff: -0.515D-03 0.536D-04-0.101D-01 0.299D-01 0.261D+00 0.364D+00 Coeff: 0.356D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=3.07D-04 DE=-1.28D-05 OVMax= 6.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.89D-06 CP: 9.98D-01 5.72D-02 1.09D+00 4.81D-01 8.04D-01 CP: 6.39D-01 4.83D-01 E= -2210.08238171641 Delta-E= -0.000003864912 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08238171641 IErMin= 8 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D+00 BMatC= 3.52D-07 BMatP= 4.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.359D-04-0.105D-01 0.932D-02 0.912D-01 0.171D+00 Coeff-Com: 0.243D+00 0.495D+00 Coeff: 0.209D-03-0.359D-04-0.105D-01 0.932D-02 0.912D-01 0.171D+00 Coeff: 0.243D+00 0.495D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.18D-04 DE=-3.86D-06 OVMax= 2.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 9.98D-01 5.72D-02 1.09D+00 4.86D-01 8.09D-01 CP: 6.33D-01 5.26D-01 6.83D-01 E= -2210.08238199704 Delta-E= -0.000000280630 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08238199704 IErMin= 9 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D+00 BMatC= 4.91D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.302D-04-0.574D-02 0.155D-02 0.226D-01 0.606D-01 Coeff-Com: 0.111D+00 0.331D+00 0.478D+00 Coeff: 0.215D-03-0.302D-04-0.574D-02 0.155D-02 0.226D-01 0.606D-01 Coeff: 0.111D+00 0.331D+00 0.478D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=4.65D-05 DE=-2.81D-07 OVMax= 9.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 9.98D-01 5.73D-02 1.09D+00 4.86D-01 8.10D-01 CP: 6.49D-01 5.18D-01 6.55D-01 7.00D-01 E= -2210.08238203980 Delta-E= -0.000000042760 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08238203980 IErMin=10 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D+00 BMatC= 9.50D-09 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.185D-04-0.241D-02-0.390D-03 0.309D-02 0.172D-01 Coeff-Com: 0.421D-01 0.154D+00 0.343D+00 0.444D+00 Coeff: 0.113D-03-0.185D-04-0.241D-02-0.390D-03 0.309D-02 0.172D-01 Coeff: 0.421D-01 0.154D+00 0.343D+00 0.444D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.13D-05 DE=-4.28D-08 OVMax= 4.73D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.11D-01 CP: 6.50D-01 5.32D-01 6.71D-01 7.72D-01 6.16D-01 E= -2210.08238204981 Delta-E= -0.000000010012 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08238204981 IErMin=11 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D+00 BMatC= 2.08D-09 BMatP= 9.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.931D-05-0.517D-03-0.673D-03-0.315D-02-0.564D-03 Coeff-Com: 0.750D-02 0.493D-01 0.164D+00 0.332D+00 0.451D+00 Coeff: 0.368D-04-0.931D-05-0.517D-03-0.673D-03-0.315D-02-0.564D-03 Coeff: 0.750D-02 0.493D-01 0.164D+00 0.332D+00 0.451D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=7.11D-06 DE=-1.00D-08 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.11D-01 CP: 6.49D-01 5.35D-01 6.92D-01 7.69D-01 6.57D-01 CP: 7.78D-01 E= -2210.08238205166 Delta-E= -0.000000001846 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08238205166 IErMin=12 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D+00 BMatC= 1.84D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-05-0.277D-05 0.114D-03-0.283D-03-0.246D-02-0.316D-02 Coeff-Com: -0.239D-02 0.457D-02 0.352D-01 0.120D+00 0.256D+00 0.592D+00 Coeff: 0.219D-05-0.277D-05 0.114D-03-0.283D-03-0.246D-02-0.316D-02 Coeff: -0.239D-02 0.457D-02 0.352D-01 0.120D+00 0.256D+00 0.592D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.72D-06 DE=-1.85D-09 OVMax= 1.38D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.10D-01 CP: 6.49D-01 5.33D-01 6.98D-01 7.87D-01 6.67D-01 CP: 7.99D-01 7.92D-01 E= -2210.08238205191 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08238205191 IErMin=13 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.211D-07 0.199D-03-0.842D-04-0.125D-02-0.254D-02 Coeff-Com: -0.334D-02-0.786D-02-0.677D-02 0.232D-01 0.960D-01 0.465D+00 Coeff-Com: 0.438D+00 Coeff: -0.576D-05 0.211D-07 0.199D-03-0.842D-04-0.125D-02-0.254D-02 Coeff: -0.334D-02-0.786D-02-0.677D-02 0.232D-01 0.960D-01 0.465D+00 Coeff: 0.438D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=3.03D-06 DE=-2.51D-10 OVMax= 5.24D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.10D-01 CP: 6.50D-01 5.34D-01 6.96D-01 7.89D-01 6.81D-01 CP: 8.16D-01 9.21D-01 5.33D-01 E= -2210.08238205199 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08238205199 IErMin=14 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D+00 BMatC= 1.57D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-05 0.347D-06 0.126D-03-0.290D-04-0.599D-03-0.140D-02 Coeff-Com: -0.188D-02-0.593D-02-0.946D-02-0.376D-03 0.369D-01 0.268D+00 Coeff-Com: 0.325D+00 0.390D+00 Coeff: -0.420D-05 0.347D-06 0.126D-03-0.290D-04-0.599D-03-0.140D-02 Coeff: -0.188D-02-0.593D-02-0.946D-02-0.376D-03 0.369D-01 0.268D+00 Coeff: 0.325D+00 0.390D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=8.00D-07 DE=-8.00D-11 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.11D-01 CP: 6.50D-01 5.35D-01 6.95D-01 7.90D-01 6.87D-01 CP: 8.32D-01 8.94D-01 5.95D-01 7.01D-01 E= -2210.08238205203 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.08238205203 IErMin=15 ErrMin= 7.25D-08 ErrMax= 7.25D-08 EMaxC= 1.00D+00 BMatC= 1.04D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-05 0.228D-06 0.286D-04 0.516D-06-0.650D-04-0.206D-03 Coeff-Com: -0.356D-03-0.161D-02-0.411D-02-0.644D-02 0.251D-03 0.486D-01 Coeff-Com: 0.876D-01 0.226D+00 0.651D+00 Coeff: -0.120D-05 0.228D-06 0.286D-04 0.516D-06-0.650D-04-0.206D-03 Coeff: -0.356D-03-0.161D-02-0.411D-02-0.644D-02 0.251D-03 0.486D-01 Coeff: 0.876D-01 0.226D+00 0.651D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.83D-07 DE=-4.64D-11 OVMax= 1.43D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 9.98D-01 5.73D-02 1.09D+00 4.85D-01 8.11D-01 CP: 6.50D-01 5.35D-01 6.96D-01 7.91D-01 6.87D-01 CP: 8.39D-01 9.12D-01 6.18D-01 7.44D-01 9.53D-01 E= -2210.08238205207 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2210.08238205207 IErMin=16 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D+00 BMatC= 3.89D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-07 0.115D-06-0.488D-05 0.639D-05 0.630D-04 0.117D-03 Coeff-Com: 0.998D-04 0.566D-04-0.102D-02-0.448D-02-0.639D-02-0.142D-01 Coeff-Com: -0.245D-02 0.908D-01 0.452D+00 0.486D+00 Coeff: 0.286D-07 0.115D-06-0.488D-05 0.639D-05 0.630D-04 0.117D-03 Coeff: 0.998D-04 0.566D-04-0.102D-02-0.448D-02-0.639D-02-0.142D-01 Coeff: -0.245D-02 0.908D-01 0.452D+00 0.486D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=1.98D-07 DE=-3.91D-11 OVMax= 6.75D-07 SCF Done: E(RB+HF-LYP) = -2210.08238205 A.U. after 16 cycles Convg = 0.7099D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056736083D+03 PE=-1.266543262138D+04 EE= 5.293471831603D+03 Leave Link 502 at Wed Jul 30 15:56:20 2008, MaxMem= 1009254400 cpu: 2474.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6718 LenP2D= 26003. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 15:56:42 2008, MaxMem= 1009254400 cpu: 41.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 15:56:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 15:59:26 2008, MaxMem= 1009254400 cpu: 567.6 (Enter /share/apps//g03/l716.exe) Dipole = 1.76166626D-02-9.89285712D-03-3.95387751D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000296997 -0.000144463 -0.000135953 2 29 -0.000040212 -0.000072288 0.000134098 3 29 -0.000594738 0.000282389 -0.000113559 4 29 -0.000236638 0.000168432 -0.000434218 5 29 0.000460839 -0.000123286 -0.000318564 6 29 0.000356503 -0.000119351 0.000501085 7 29 -0.000349519 0.000024228 0.000453687 8 29 0.000031199 0.000297156 -0.000139930 9 29 -0.000070979 -0.000056717 -0.000107248 10 29 0.000548919 -0.000418977 0.000149349 11 7 0.000194137 0.000136903 0.000004160 12 6 0.000043045 0.000050517 -0.000002200 13 6 0.000008836 -0.000050777 -0.000014324 14 6 -0.000024563 0.000017369 -0.000022763 15 1 -0.000015041 0.000001466 0.000005013 16 6 0.000046839 0.000009076 0.000015984 17 1 -0.000018873 0.000024726 0.000026989 18 6 -0.000049549 0.000001988 -0.000002630 19 1 -0.000001924 0.000004302 0.000001920 20 1 0.000003433 -0.000032057 -0.000007041 21 1 0.000005283 -0.000000636 0.000006146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594738 RMS 0.000204037 Leave Link 716 at Wed Jul 30 15:59:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231224 RMS 0.000052768 Search for a local minimum. Step number 105 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points104105 Trust test= 2.32D+00 RLast= 6.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00005 0.00096 0.00135 0.00226 0.00274 Eigenvalues --- 0.00644 0.00808 0.00841 0.00888 0.01068 Eigenvalues --- 0.01484 0.01883 0.02057 0.02063 0.02098 Eigenvalues --- 0.02114 0.02142 0.02176 0.02210 0.02363 Eigenvalues --- 0.02556 0.02933 0.03138 0.03584 0.04155 Eigenvalues --- 0.05572 0.06537 0.07298 0.07557 0.08125 Eigenvalues --- 0.08944 0.09246 0.09567 0.09820 0.10937 Eigenvalues --- 0.11274 0.11527 0.13215 0.16001 0.16004 Eigenvalues --- 0.16005 0.16132 0.17018 0.21971 0.22450 Eigenvalues --- 0.24511 0.33179 0.33626 0.33961 0.33968 Eigenvalues --- 0.36405 0.41043 0.43887 0.45421 0.45918 Eigenvalues --- 0.54580 0.620611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14842661D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.08867219 RMS(Int)= 0.03004375 Iteration 2 RMS(Cart)= 0.07042837 RMS(Int)= 0.00327021 Iteration 3 RMS(Cart)= 0.00277761 RMS(Int)= 0.00006707 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00006703 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71345 0.00013 0.00000 0.00031 0.00032 4.71377 R2 4.99952 0.00012 0.00000 -0.00160 -0.00162 4.99789 R3 7.30417 -0.00001 0.00000 0.00966 0.00967 7.31384 R4 4.76124 -0.00006 0.00000 -0.00132 -0.00128 4.75996 R5 3.87031 -0.00003 0.00000 -0.00136 -0.00136 3.86895 R6 7.51015 -0.00010 0.00000 -0.01873 -0.01872 7.49144 R7 4.64600 0.00012 0.00000 0.00271 0.00272 4.64871 R8 5.15053 0.00005 0.00000 -0.01692 -0.01694 5.13359 R9 4.71537 0.00007 0.00000 0.00530 0.00529 4.72066 R10 4.72850 -0.00020 0.00000 -0.00209 -0.00214 4.72636 R11 4.83797 -0.00020 0.00000 -0.00244 -0.00245 4.83552 R12 4.81864 -0.00011 0.00000 0.00889 0.00888 4.82753 R13 4.72213 -0.00023 0.00000 -0.00552 -0.00547 4.71667 R14 4.64828 0.00014 0.00000 0.00272 0.00275 4.65103 R15 4.69701 -0.00021 0.00000 0.00041 0.00041 4.69741 R16 4.85198 0.00005 0.00000 -0.00259 -0.00261 4.84937 R17 4.76163 0.00012 0.00000 -0.00113 -0.00114 4.76049 R18 4.82742 -0.00021 0.00000 -0.00268 -0.00264 4.82478 R19 4.95064 -0.00005 0.00000 0.00959 0.00958 4.96022 R20 4.56886 0.00019 0.00000 -0.00256 -0.00250 4.56636 R21 4.64098 -0.00002 0.00000 0.00556 0.00553 4.64651 R22 4.69523 0.00006 0.00000 -0.00659 -0.00663 4.68861 R23 4.71966 0.00006 0.00000 0.01498 0.01495 4.73460 R24 4.74610 0.00016 0.00000 -0.00165 -0.00164 4.74446 R25 4.86996 -0.00002 0.00000 -0.00993 -0.00994 4.86001 R26 2.57296 0.00003 0.00000 0.00015 0.00015 2.57311 R27 2.57330 -0.00001 0.00000 -0.00015 -0.00015 2.57315 R28 2.65228 0.00003 0.00000 0.00019 0.00019 2.65246 R29 2.05200 -0.00001 0.00000 0.00004 0.00004 2.05204 R30 2.65246 -0.00002 0.00000 -0.00010 -0.00010 2.65236 R31 2.05161 0.00002 0.00000 0.00019 0.00019 2.05180 R32 2.66057 0.00002 0.00000 0.00000 0.00000 2.66057 R33 2.05114 0.00000 0.00000 -0.00008 -0.00008 2.05106 R34 2.66069 -0.00003 0.00000 -0.00011 -0.00011 2.66058 R35 2.05113 0.00001 0.00000 0.00008 0.00008 2.05121 R36 2.05317 -0.00001 0.00000 -0.00003 -0.00003 2.05314 A1 1.37986 0.00002 0.00000 -0.00060 -0.00061 1.37925 A2 2.63292 0.00005 0.00000 -0.01248 -0.01242 2.62049 A3 1.03299 0.00001 0.00000 0.00017 0.00014 1.03313 A4 2.33519 0.00000 0.00000 0.01508 0.01511 2.35031 A5 2.21584 -0.00005 0.00000 0.01718 0.01707 2.23290 A6 2.60802 -0.00005 0.00000 0.00564 0.00520 2.61322 A7 1.37447 -0.00002 0.00000 0.00319 0.00319 1.37765 A8 1.02126 -0.00002 0.00000 0.00129 0.00127 1.02254 A9 1.76111 0.00003 0.00000 -0.00067 -0.00066 1.76046 A10 1.63136 0.00004 0.00000 0.00243 0.00241 1.63377 A11 1.45435 0.00003 0.00000 0.00276 0.00274 1.45709 A12 1.07452 0.00005 0.00000 0.00055 0.00054 1.07505 A13 1.68755 0.00006 0.00000 -0.00366 -0.00366 1.68389 A14 2.23826 -0.00001 0.00000 -0.00401 -0.00402 2.23425 A15 2.02208 0.00000 0.00000 0.00125 0.00125 2.02333 A16 1.74429 0.00000 0.00000 0.00352 0.00351 1.74780 A17 1.07943 -0.00004 0.00000 -0.00060 -0.00061 1.07882 A18 1.42963 0.00001 0.00000 -0.00472 -0.00474 1.42488 A19 2.64508 0.00003 0.00000 -0.00107 -0.00106 2.64402 A20 1.96585 -0.00004 0.00000 0.00033 0.00032 1.96617 A21 2.05363 -0.00002 0.00000 -0.00053 -0.00051 2.05311 A22 1.68264 0.00003 0.00000 -0.00227 -0.00227 1.68037 A23 1.97178 0.00001 0.00000 -0.00234 -0.00233 1.96945 A24 2.10164 -0.00002 0.00000 0.00065 0.00067 2.10231 A25 2.21521 -0.00002 0.00000 0.00338 0.00336 2.21857 A26 1.74845 -0.00002 0.00000 0.00075 0.00072 1.74917 A27 1.46888 0.00002 0.00000 0.00360 0.00357 1.47245 A28 1.10265 0.00000 0.00000 -0.00061 -0.00064 1.10201 A29 2.72807 -0.00001 0.00000 0.00346 0.00349 2.73156 A30 2.06212 -0.00006 0.00000 -0.00069 -0.00068 2.06143 A31 2.04219 -0.00001 0.00000 -0.00177 -0.00176 2.04043 A32 1.70849 0.00004 0.00000 0.00262 0.00261 1.71110 A33 2.04472 -0.00003 0.00000 0.00547 0.00548 2.05020 A34 1.75771 -0.00004 0.00000 -0.00119 -0.00120 1.75651 A35 1.67400 -0.00004 0.00000 -0.00608 -0.00607 1.66793 A36 1.71759 -0.00004 0.00000 -0.00040 -0.00041 1.71718 A37 1.07606 0.00000 0.00000 -0.00126 -0.00129 1.07477 A38 1.43283 -0.00005 0.00000 -0.00336 -0.00338 1.42945 A39 2.09138 0.00002 0.00000 -0.00287 -0.00286 2.08852 A40 2.48153 0.00001 0.00000 -0.00326 -0.00326 2.47827 A41 2.02492 0.00000 0.00000 -0.00254 -0.00253 2.02239 A42 2.01147 0.00004 0.00000 -0.00479 -0.00474 2.00673 A43 1.69883 -0.00003 0.00000 -0.00448 -0.00446 1.69438 A44 2.03475 -0.00002 0.00000 0.00004 0.00004 2.03479 A45 2.54724 -0.00001 0.00000 0.00228 0.00227 2.54951 A46 2.01691 0.00000 0.00000 0.00192 0.00192 2.01884 A47 2.04891 0.00001 0.00000 0.00810 0.00810 2.05701 A48 1.70328 -0.00003 0.00000 0.00516 0.00516 1.70844 A49 2.10124 0.00009 0.00000 0.00036 0.00036 2.10160 A50 2.10841 -0.00011 0.00000 -0.00070 -0.00070 2.10770 A51 2.07351 0.00001 0.00000 0.00029 0.00029 2.07380 A52 2.13391 -0.00003 0.00000 -0.00048 -0.00048 2.13343 A53 2.03032 0.00001 0.00000 0.00003 0.00003 2.03035 A54 2.11895 0.00003 0.00000 0.00045 0.00045 2.11941 A55 2.13330 0.00001 0.00000 0.00004 0.00004 2.13334 A56 2.03077 -0.00002 0.00000 -0.00015 -0.00015 2.03062 A57 2.11912 0.00001 0.00000 0.00010 0.00010 2.11922 A58 2.07514 0.00001 0.00000 0.00020 0.00020 2.07534 A59 2.09057 0.00000 0.00000 -0.00014 -0.00014 2.09043 A60 2.11748 0.00000 0.00000 -0.00006 -0.00006 2.11742 A61 2.07555 0.00001 0.00000 -0.00010 -0.00010 2.07545 A62 2.09045 -0.00001 0.00000 0.00011 0.00011 2.09056 A63 2.11718 -0.00001 0.00000 -0.00001 -0.00001 2.11717 A64 2.07496 0.00000 0.00000 0.00005 0.00005 2.07501 A65 2.10433 0.00000 0.00000 -0.00004 -0.00004 2.10429 A66 2.10390 0.00000 0.00000 -0.00002 -0.00002 2.10388 D1 -0.90936 0.00004 0.00000 -0.00408 -0.00405 -0.91341 D2 0.34093 0.00002 0.00000 -0.00232 -0.00230 0.33863 D3 2.65800 -0.00002 0.00000 -0.02769 -0.02732 2.63068 D4 -2.37489 -0.00004 0.00000 -0.02593 -0.02557 -2.40047 D5 0.27648 0.00002 0.00000 -0.00783 -0.00786 0.26862 D6 -0.99414 0.00001 0.00000 -0.00435 -0.00435 -0.99849 D7 -2.25052 0.00008 0.00000 -0.02089 -0.02082 -2.27134 D8 2.76206 0.00007 0.00000 -0.01741 -0.01731 2.74474 D9 -0.64832 -0.00002 0.00000 0.00383 0.00379 -0.64453 D10 0.39873 -0.00003 0.00000 0.00310 0.00305 0.40178 D11 2.23881 0.00004 0.00000 0.00819 0.00841 2.24722 D12 -2.99733 0.00004 0.00000 0.00746 0.00767 -2.98965 D13 1.43245 -0.00001 0.00000 -0.00150 -0.00146 1.43099 D14 0.11248 0.00003 0.00000 0.00465 0.00462 0.11710 D15 -2.66765 -0.00002 0.00000 0.03184 0.03218 -2.63547 D16 2.29557 0.00002 0.00000 0.03798 0.03826 2.33383 D17 -2.00398 0.00003 0.00000 -0.32645 -0.32660 -2.33058 D18 1.13006 0.00003 0.00000 -0.33296 -0.33311 0.79695 D19 2.57817 -0.00007 0.00000 -0.33958 -0.33937 2.23880 D20 -0.57098 -0.00007 0.00000 -0.34609 -0.34588 -0.91685 D21 1.66987 -0.00007 0.00000 -0.34957 -0.34955 1.32032 D22 -1.47928 -0.00006 0.00000 -0.35608 -0.35606 -1.83533 D23 0.77750 -0.00003 0.00000 -0.37739 -0.37748 0.40002 D24 -2.37164 -0.00003 0.00000 -0.38390 -0.38399 -2.75563 D25 -0.52606 -0.00006 0.00000 -0.00125 -0.00125 -0.52731 D26 0.47754 -0.00002 0.00000 -0.00016 -0.00017 0.47737 D27 0.23584 0.00004 0.00000 -0.00175 -0.00175 0.23409 D28 -0.97809 0.00000 0.00000 0.00001 0.00003 -0.97806 D29 0.02812 0.00000 0.00000 0.00447 0.00445 0.03257 D30 -1.00491 -0.00006 0.00000 0.00624 0.00622 -0.99869 D31 1.52823 0.00003 0.00000 0.00275 0.00276 1.53099 D32 0.25685 0.00006 0.00000 -0.00634 -0.00636 0.25049 D33 -0.80310 0.00000 0.00000 0.00162 0.00162 -0.80148 D34 0.20329 -0.00005 0.00000 -0.00115 -0.00116 0.20213 D35 0.26115 0.00003 0.00000 -0.00315 -0.00315 0.25801 D36 1.26754 -0.00002 0.00000 -0.00592 -0.00592 1.26161 D37 1.79343 0.00000 0.00000 0.00395 0.00391 1.79734 D38 0.62281 0.00003 0.00000 0.00370 0.00370 0.62651 D39 1.13951 -0.00003 0.00000 0.00031 0.00028 1.13979 D40 -0.03110 0.00000 0.00000 0.00006 0.00006 -0.03104 D41 -2.02607 0.00002 0.00000 0.00240 0.00238 -2.02369 D42 0.09135 0.00003 0.00000 -0.00311 -0.00307 0.08827 D43 -1.30168 0.00004 0.00000 0.00185 0.00182 -1.29985 D44 0.81574 0.00005 0.00000 -0.00366 -0.00363 0.81211 D45 -0.25005 -0.00003 0.00000 0.00249 0.00250 -0.24756 D46 -1.46289 0.00000 0.00000 -0.00046 -0.00046 -1.46335 D47 0.64484 -0.00005 0.00000 0.00557 0.00558 0.65043 D48 -0.56799 -0.00003 0.00000 0.00262 0.00263 -0.56536 D49 0.55915 -0.00002 0.00000 -0.00035 -0.00036 0.55879 D50 -0.62657 -0.00003 0.00000 0.00070 0.00069 -0.62588 D51 -0.25824 -0.00002 0.00000 0.00319 0.00319 -0.25505 D52 -1.44396 -0.00002 0.00000 0.00424 0.00424 -1.43972 D53 -1.14024 -0.00004 0.00000 0.00762 0.00765 -1.13259 D54 0.14193 -0.00005 0.00000 0.00454 0.00454 0.14647 D55 -0.42077 -0.00003 0.00000 0.00758 0.00760 -0.41318 D56 0.86139 -0.00005 0.00000 0.00451 0.00450 0.86589 D57 1.94732 -0.00001 0.00000 -0.00637 -0.00636 1.94097 D58 1.24329 0.00000 0.00000 -0.00501 -0.00500 1.23829 D59 0.73445 0.00002 0.00000 -0.00224 -0.00222 0.73223 D60 0.03041 0.00003 0.00000 -0.00088 -0.00086 0.02955 D61 0.25377 0.00002 0.00000 -0.00263 -0.00264 0.25113 D62 1.31188 0.00001 0.00000 0.00409 0.00409 1.31597 D63 -0.87629 0.00003 0.00000 -0.00734 -0.00735 -0.88364 D64 0.18181 0.00002 0.00000 -0.00061 -0.00061 0.18120 D65 -1.00727 -0.00003 0.00000 -0.00087 -0.00088 -1.00816 D66 -0.18815 -0.00004 0.00000 -0.00126 -0.00126 -0.18942 D67 0.06089 -0.00001 0.00000 0.00090 0.00088 0.06177 D68 0.88001 -0.00001 0.00000 0.00051 0.00050 0.88051 D69 2.38630 0.00004 0.00000 0.00096 0.00099 2.38730 D70 0.58543 0.00009 0.00000 -0.00613 -0.00614 0.57929 D71 0.59875 0.00003 0.00000 0.00328 0.00329 0.60205 D72 -1.20212 0.00008 0.00000 -0.00382 -0.00384 -1.20596 D73 -0.59887 0.00000 0.00000 -0.00420 -0.00421 -0.60308 D74 0.63909 0.00002 0.00000 -0.00270 -0.00271 0.63638 D75 -1.47312 -0.00002 0.00000 -0.00561 -0.00561 -1.47872 D76 -0.23515 0.00001 0.00000 -0.00410 -0.00411 -0.23926 D77 -0.87336 0.00002 0.00000 0.00019 0.00018 -0.87317 D78 0.16418 0.00004 0.00000 -0.00225 -0.00225 0.16194 D79 0.23005 0.00000 0.00000 0.00175 0.00173 0.23178 D80 1.26759 0.00002 0.00000 -0.00069 -0.00069 1.26689 D81 1.30152 -0.00006 0.00000 0.00244 0.00244 1.30396 D82 0.21432 -0.00005 0.00000 0.00551 0.00550 0.21982 D83 0.23445 -0.00001 0.00000 0.00371 0.00371 0.23816 D84 -0.85274 0.00000 0.00000 0.00677 0.00677 -0.84597 D85 -0.59975 -0.00003 0.00000 0.00428 0.00424 -0.59551 D86 0.60585 -0.00006 0.00000 -0.00099 -0.00098 0.60487 D87 -1.43253 0.00002 0.00000 0.00326 0.00323 -1.42931 D88 -0.22693 -0.00001 0.00000 -0.00201 -0.00200 -0.22893 D89 -2.09029 0.00000 0.00000 -0.00174 -0.00174 -2.09203 D90 0.11774 0.00001 0.00000 -0.00336 -0.00334 0.11440 D91 -1.38315 0.00003 0.00000 -0.00305 -0.00307 -1.38621 D92 0.82488 0.00003 0.00000 -0.00467 -0.00467 0.82021 D93 0.45998 -0.00007 0.00000 0.00406 0.00410 0.46408 D94 -0.27995 -0.00004 0.00000 -0.00366 -0.00365 -0.28359 D95 -0.40009 -0.00009 0.00000 0.00889 0.00888 -0.39120 D96 -1.14001 -0.00006 0.00000 0.00118 0.00114 -1.13887 D97 3.13294 0.00001 0.00000 -0.00615 -0.00616 3.12678 D98 -0.00877 -0.00001 0.00000 -0.00670 -0.00670 -0.01547 D99 -0.00125 0.00001 0.00000 0.00023 0.00023 -0.00102 D100 3.14023 -0.00001 0.00000 -0.00031 -0.00031 3.13992 D101 -3.13394 0.00001 0.00000 0.00778 0.00778 -3.12616 D102 0.00610 0.00001 0.00000 0.00669 0.00669 0.01279 D103 0.00022 0.00001 0.00000 0.00137 0.00137 0.00159 D104 3.14026 0.00001 0.00000 0.00028 0.00028 3.14054 D105 0.00144 -0.00002 0.00000 -0.00103 -0.00103 0.00041 D106 -3.14117 -0.00001 0.00000 -0.00048 -0.00048 3.14153 D107 -3.14003 0.00000 0.00000 -0.00046 -0.00046 -3.14050 D108 0.00054 0.00000 0.00000 0.00009 0.00009 0.00063 D109 0.00059 -0.00002 0.00000 -0.00212 -0.00212 -0.00153 D110 -3.14057 -0.00002 0.00000 -0.00202 -0.00202 3.14060 D111 -3.13938 -0.00002 0.00000 -0.00097 -0.00097 -3.14035 D112 0.00266 -0.00002 0.00000 -0.00088 -0.00088 0.00178 D113 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00033 D114 3.14111 0.00001 0.00000 0.00129 0.00129 -3.14079 D115 -3.14114 0.00000 0.00000 -0.00031 -0.00031 -3.14145 D116 0.00055 0.00000 0.00000 0.00073 0.00073 0.00128 D117 -0.00038 0.00001 0.00000 0.00124 0.00125 0.00087 D118 3.14112 0.00001 0.00000 0.00021 0.00021 3.14133 D119 3.14077 0.00001 0.00000 0.00115 0.00115 -3.14127 D120 -0.00092 0.00000 0.00000 0.00011 0.00011 -0.00081 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.681658 0.001800 NO RMS Displacement 0.158045 0.001200 NO Predicted change in Energy=-1.130132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:59:53 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.461567 -0.364483 -0.062928 2 29 0 -0.709156 0.392964 6.455237 3 29 0 1.990353 -1.121076 3.978147 4 29 0 -1.718679 0.922977 4.275439 5 29 0 -0.491650 -1.210561 4.273218 6 29 0 0.512047 -1.774243 1.994291 7 29 0 -1.091124 0.033171 2.040838 8 29 0 -0.258456 2.285706 2.664237 9 29 0 1.415936 0.510070 2.097860 10 29 0 0.785157 0.989974 4.544492 11 7 0 0.215399 -0.186056 -2.087589 12 6 0 1.101900 0.534061 -2.828931 13 6 0 -0.825076 -0.796502 -2.719149 14 6 0 0.979858 0.666997 -4.220906 15 1 0 1.914745 1.004920 -2.284196 16 6 0 -1.012931 -0.709835 -4.107388 17 1 0 -1.506655 -1.360682 -2.089833 18 6 0 -0.095825 0.034881 -4.873253 19 1 0 1.709767 1.250865 -4.772603 20 1 0 -1.856091 -1.213293 -4.569800 21 1 0 -0.215778 0.119345 -5.949779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.665643 0.000000 3 Cu 4.386331 3.964297 0.000000 4 Cu 5.023192 2.459994 4.245405 0.000000 5 Cu 4.519584 2.716581 2.501083 2.461217 0.000000 6 Cu 2.494418 5.107658 2.558848 4.177891 2.553166 7 Cu 2.644770 4.445478 3.818501 2.485765 2.624835 8 Cu 3.870319 4.261137 4.288317 2.566175 3.855786 9 Cu 2.518863 4.849378 2.554618 3.839031 3.366251 10 Cu 4.813272 2.498067 2.495952 2.519142 2.558550 11 N 2.047361 8.612198 6.388887 6.742310 6.481466 12 C 2.977949 9.460212 7.061525 7.653692 7.484894 13 C 2.982884 9.251898 7.272259 7.258057 7.012547 14 C 4.315247 10.812395 8.452382 8.918268 8.822738 15 H 2.986808 9.145329 6.613812 7.499154 7.327945 16 C 4.318688 10.624382 8.635085 8.569477 8.411719 17 H 2.995772 8.759538 7.007628 6.765851 6.445245 18 C 4.858951 11.350731 9.167096 9.333860 9.239358 19 H 5.133068 11.517447 9.070857 9.681365 9.629732 20 H 5.138473 11.200311 9.373954 9.100592 8.947663 21 H 5.945410 12.417839 10.245456 10.366273 10.312828 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.416416 0.000000 8 Cu 4.186370 2.481104 0.000000 9 Cu 2.458827 2.552652 2.505445 0.000000 10 Cu 3.770811 3.271725 2.510659 2.571809 0.000000 11 N 4.389998 4.335778 5.377174 4.409520 6.759599 12 C 5.379560 5.364223 5.923996 4.936848 7.394292 13 C 4.996037 4.839071 6.229118 5.471091 7.651459 14 C 6.693816 6.625717 7.180448 6.335739 8.773507 15 H 5.291196 5.355881 5.554296 4.438029 6.921501 16 C 6.378793 6.193452 7.442943 6.774412 8.998750 17 H 4.574522 4.379261 6.120076 5.438568 7.402179 18 C 7.127804 6.985361 7.868063 7.148960 9.506958 19 H 7.508439 7.466642 7.762177 6.916529 9.366495 20 H 7.000716 6.770478 8.193090 7.624554 9.741709 21 H 8.199003 8.038881 8.882354 8.220684 10.577788 11 12 13 14 15 11 N 0.000000 12 C 1.361631 0.000000 13 C 1.361653 2.344288 0.000000 14 C 2.421391 1.403624 2.766748 0.000000 15 H 2.084431 1.085892 3.307707 2.176936 0.000000 16 C 2.421306 2.766630 1.403570 2.424822 3.851714 17 H 2.084520 3.307700 1.085766 3.851714 4.164112 18 C 2.811689 2.421358 2.421398 1.407914 3.418564 19 H 3.392222 2.158974 3.851469 1.085374 2.508919 20 H 3.392294 3.851439 2.159078 3.420501 4.935956 21 H 3.898165 3.412910 3.412769 2.172205 4.331267 16 17 18 19 20 16 C 0.000000 17 H 2.176670 0.000000 18 C 1.407919 3.418401 0.000000 19 H 3.420517 4.935869 2.179199 0.000000 20 H 1.085456 2.508798 2.179119 4.339187 0.000000 21 H 2.171957 4.330823 1.086477 2.524639 2.524063 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3052691 0.0870001 0.0817905 Leave Link 202 at Wed Jul 30 16:00:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.3623944707 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 16:00:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 25999. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 297 297 297 297. Leave Link 302 at Wed Jul 30 16:00:32 2008, MaxMem= 1009254400 cpu: 22.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 16:00:43 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2340.99878087558 Leave Link 401 at Wed Jul 30 16:01:08 2008, MaxMem= 1009254400 cpu: 50.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2209.99049368491 DIIS: error= 1.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2209.99049368491 IErMin= 1 ErrMin= 1.93D-02 ErrMax= 1.93D-02 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.66D-02 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.51D-03 MaxDP=1.61D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.43D-03 CP: 9.66D-01 E= -2206.16063964776 Delta-E= 3.829854037147 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.09D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2209.99049368491 IErMin= 1 ErrMin= 1.93D-02 ErrMax= 1.09D-01 EMaxC= 1.00D+00 BMatC= 5.03D+00 BMatP= 3.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.431D-02 Coeff: 0.996D+00 0.431D-02 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.18D-03 MaxDP=6.05D-02 DE= 3.83D+00 OVMax= 1.46D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.03D-03 CP: 9.97D-01 1.10D-01 E= -2210.07968386385 Delta-E= -3.919044216087 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.07968386385 IErMin= 3 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D+00 BMatC= 2.27D-03 BMatP= 3.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.174D-01 0.102D+01 Coeff: -0.420D-01 0.174D-01 0.102D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.27D-04 MaxDP=1.55D-02 DE=-3.92D+00 OVMax= 1.81D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.82D-04 CP: 9.95D-01 1.29D-01 1.06D+00 E= -2210.07938739093 Delta-E= 0.000296472922 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.07968386385 IErMin= 4 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D+00 BMatC= 3.80D-03 BMatP= 2.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.137D-01 0.735D+00 0.297D+00 Coeff: -0.455D-01 0.137D-01 0.735D+00 0.297D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=8.69D-03 DE= 2.96D-04 OVMax= 1.01D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 9.95D-01 1.37D-01 1.06D+00 4.78D-01 E= -2210.08227166807 Delta-E= -0.002884277142 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08227166807 IErMin= 5 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D+00 BMatC= 1.39D-04 BMatP= 2.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.532D-02 0.211D+00 0.161D+00 0.639D+00 Coeff: -0.164D-01 0.532D-02 0.211D+00 0.161D+00 0.639D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=2.84D-03 DE=-2.88D-03 OVMax= 6.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 9.94D-01 1.42D-01 1.06D+00 4.45D-01 6.90D-01 E= -2210.08235494958 Delta-E= -0.000083281505 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08235494958 IErMin= 6 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D+00 BMatC= 4.62D-05 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.105D-02 0.178D-01 0.564D-01 0.426D+00 0.502D+00 Coeff: -0.311D-02 0.105D-02 0.178D-01 0.564D-01 0.426D+00 0.502D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=1.40D-03 DE=-8.33D-05 OVMax= 3.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.44D-05 CP: 9.94D-01 1.41D-01 1.06D+00 4.54D-01 7.84D-01 CP: 6.68D-01 E= -2210.08239757861 Delta-E= -0.000042629031 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08239757861 IErMin= 7 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D+00 BMatC= 1.70D-05 BMatP= 4.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03 0.153D-03-0.115D-01 0.256D-01 0.253D+00 0.392D+00 Coeff-Com: 0.341D+00 Coeff: -0.478D-03 0.153D-03-0.115D-01 0.256D-01 0.253D+00 0.392D+00 Coeff: 0.341D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.44D-04 DE=-4.26D-05 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 9.94D-01 1.41D-01 1.06D+00 4.69D-01 7.87D-01 CP: 6.53D-01 4.47D-01 E= -2210.08241199299 Delta-E= -0.000014414387 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08241199299 IErMin= 8 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.604D-04-0.103D-01 0.889D-02 0.999D-01 0.190D+00 Coeff-Com: 0.229D+00 0.483D+00 Coeff: 0.125D-03-0.604D-04-0.103D-01 0.889D-02 0.999D-01 0.190D+00 Coeff: 0.229D+00 0.483D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=2.02D-04 DE=-1.44D-05 OVMax= 3.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 9.94D-01 1.41D-01 1.06D+00 4.74D-01 7.91D-01 CP: 6.47D-01 4.96D-01 6.99D-01 E= -2210.08241280053 Delta-E= -0.000000807535 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08241280053 IErMin= 9 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.700D-04-0.545D-02 0.150D-02 0.250D-01 0.623D-01 Coeff-Com: 0.100D+00 0.335D+00 0.481D+00 Coeff: 0.173D-03-0.700D-04-0.545D-02 0.150D-02 0.250D-01 0.623D-01 Coeff: 0.100D+00 0.335D+00 0.481D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=9.11D-05 DE=-8.08D-07 OVMax= 2.03D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 9.94D-01 1.41D-01 1.06D+00 4.74D-01 7.92D-01 CP: 6.63D-01 4.83D-01 6.71D-01 7.05D-01 E= -2210.08241296903 Delta-E= -0.000000168505 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08241296903 IErMin=10 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.437D-04-0.223D-02-0.158D-03 0.499D-02 0.183D-01 Coeff-Com: 0.392D-01 0.157D+00 0.320D+00 0.462D+00 Coeff: 0.867D-04-0.437D-04-0.223D-02-0.158D-03 0.499D-02 0.183D-01 Coeff: 0.392D-01 0.157D+00 0.320D+00 0.462D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=4.02D-05 DE=-1.69D-07 OVMax= 8.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.96D-01 6.86D-01 7.86D-01 6.28D-01 E= -2210.08241299419 Delta-E= -0.000000025161 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08241299419 IErMin=11 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D+00 BMatC= 8.27D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.207D-04-0.355D-03-0.523D-03-0.280D-02-0.171D-02 Coeff-Com: 0.597D-02 0.479D-01 0.146D+00 0.371D+00 0.434D+00 Coeff: 0.229D-04-0.207D-04-0.355D-03-0.523D-03-0.280D-02-0.171D-02 Coeff: 0.597D-02 0.479D-01 0.146D+00 0.371D+00 0.434D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.08D-07 MaxDP=1.16D-05 DE=-2.52D-08 OVMax= 2.51D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.98D-01 7.04D-01 7.76D-01 7.02D-01 CP: 7.43D-01 E= -2210.08241300127 Delta-E= -0.000000007078 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08241300127 IErMin=12 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D+00 BMatC= 5.85D-10 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-05-0.581D-05 0.178D-03-0.227D-03-0.253D-02-0.401D-02 Coeff-Com: -0.299D-02 0.322D-02 0.294D-01 0.141D+00 0.239D+00 0.597D+00 Coeff: -0.191D-05-0.581D-05 0.178D-03-0.227D-03-0.253D-02-0.401D-02 Coeff: -0.299D-02 0.322D-02 0.294D-01 0.141D+00 0.239D+00 0.597D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=7.48D-06 DE=-7.08D-09 OVMax= 2.42D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.92D-01 CP: 6.62D-01 4.97D-01 7.11D-01 7.90D-01 7.16D-01 CP: 7.66D-01 7.96D-01 E= -2210.08241300186 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08241300186 IErMin=13 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D+00 BMatC= 3.05D-10 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-05-0.147D-06 0.200D-03-0.718D-04-0.136D-02-0.286D-02 Coeff-Com: -0.326D-02-0.784D-02-0.526D-02 0.322D-01 0.890D-01 0.451D+00 Coeff-Com: 0.449D+00 Coeff: -0.554D-05-0.147D-06 0.200D-03-0.718D-04-0.136D-02-0.286D-02 Coeff: -0.326D-02-0.784D-02-0.526D-02 0.322D-01 0.890D-01 0.451D+00 Coeff: 0.449D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=4.99D-06 DE=-5.91D-10 OVMax= 9.08D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.98D-01 7.10D-01 7.94D-01 7.27D-01 CP: 7.76D-01 9.25D-01 5.80D-01 E= -2210.08241300211 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08241300211 IErMin=14 ErrMin= 4.97D-07 ErrMax= 4.97D-07 EMaxC= 1.00D+00 BMatC= 5.54D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.676D-06 0.121D-03-0.239D-04-0.646D-03-0.152D-02 Coeff-Com: -0.178D-02-0.598D-02-0.784D-02 0.177D-02 0.313D-01 0.253D+00 Coeff-Com: 0.340D+00 0.392D+00 Coeff: -0.365D-05 0.676D-06 0.121D-03-0.239D-04-0.646D-03-0.152D-02 Coeff: -0.178D-02-0.598D-02-0.784D-02 0.177D-02 0.313D-01 0.253D+00 Coeff: 0.340D+00 0.392D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=1.37D-06 DE=-2.49D-10 OVMax= 4.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.98D-01 7.09D-01 7.95D-01 7.32D-01 CP: 7.92D-01 9.01D-01 6.37D-01 6.48D-01 E= -2210.08241300219 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.08241300219 IErMin=15 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D+00 BMatC= 3.77D-12 BMatP= 5.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.513D-06 0.306D-04-0.869D-06-0.107D-03-0.290D-03 Coeff-Com: -0.406D-03-0.180D-02-0.364D-02-0.603D-02 0.554D-03 0.556D-01 Coeff-Com: 0.108D+00 0.235D+00 0.613D+00 Coeff: -0.105D-05 0.513D-06 0.306D-04-0.869D-06-0.107D-03-0.290D-03 Coeff: -0.406D-03-0.180D-02-0.364D-02-0.603D-02 0.554D-03 0.556D-01 Coeff: 0.108D+00 0.235D+00 0.613D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=4.45D-07 DE=-8.19D-11 OVMax= 2.56D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.98D-01 7.09D-01 7.96D-01 7.32D-01 CP: 7.98D-01 9.16D-01 6.61D-01 7.07D-01 9.50D-01 E= -2210.08241300222 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2210.08241300222 IErMin=16 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D+00 BMatC= 1.16D-12 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06 0.245D-06-0.489D-05 0.371D-05 0.477D-04 0.978D-04 Coeff-Com: 0.704D-04 0.245D-04-0.820D-03-0.429D-02-0.538D-02-0.986D-02 Coeff-Com: 0.399D-02 0.905D-01 0.410D+00 0.515D+00 Coeff: 0.145D-06 0.245D-06-0.489D-05 0.371D-05 0.477D-04 0.978D-04 Coeff: 0.704D-04 0.245D-04-0.820D-03-0.429D-02-0.538D-02-0.986D-02 Coeff: 0.399D-02 0.905D-01 0.410D+00 0.515D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.71D-07 DE=-2.64D-11 OVMax= 1.28D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.87D-09 CP: 9.94D-01 1.41D-01 1.06D+00 4.73D-01 7.93D-01 CP: 6.62D-01 4.98D-01 7.10D-01 7.96D-01 7.33D-01 CP: 7.99D-01 9.21D-01 6.67D-01 7.48D-01 1.03D+00 CP: 8.11D-01 E= -2210.08241300223 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2210.08241300223 IErMin=17 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D+00 BMatC= 5.09D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-06 0.672D-07-0.133D-04 0.299D-05 0.698D-04 0.176D-03 Coeff-Com: 0.199D-03 0.534D-03 0.370D-03-0.202D-02-0.495D-02-0.247D-01 Coeff-Com: -0.285D-01 0.985D-02 0.160D+00 0.437D+00 0.452D+00 Coeff: 0.447D-06 0.672D-07-0.133D-04 0.299D-05 0.698D-04 0.176D-03 Coeff: 0.199D-03 0.534D-03 0.370D-03-0.202D-02-0.495D-02-0.247D-01 Coeff: -0.285D-01 0.985D-02 0.160D+00 0.437D+00 0.452D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=1.06D-07 DE=-1.36D-11 OVMax= 7.87D-07 SCF Done: E(RB+HF-LYP) = -2210.08241300 A.U. after 17 cycles Convg = 0.6412D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055939894D+03 PE=-1.266452384940D+04 EE= 5.293023102035D+03 Leave Link 502 at Wed Jul 30 16:12:28 2008, MaxMem= 1009254400 cpu: 2643.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 25999. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 16:12:49 2008, MaxMem= 1009254400 cpu: 39.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 16:13:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 16:15:33 2008, MaxMem= 1009254400 cpu: 567.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.14853993D-03-2.69219019D-02-3.96200457D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000301559 -0.000197468 -0.000162301 2 29 -0.000070785 -0.000023020 0.000009419 3 29 -0.000347516 0.000352043 -0.000173403 4 29 -0.000143610 0.000122038 -0.000323515 5 29 0.000312938 -0.000066044 -0.000406816 6 29 0.000344608 -0.000118198 0.000712249 7 29 -0.000365812 0.000058360 0.000271533 8 29 0.000286398 0.000103284 -0.000143039 9 29 -0.000239409 -0.000026159 -0.000129660 10 29 0.000330616 -0.000439869 0.000379637 11 7 0.000225355 0.000308111 -0.000032387 12 6 -0.000075052 0.000077397 -0.000050521 13 6 0.000076391 -0.000244460 0.000018568 14 6 -0.000003507 0.000057574 0.000044062 15 1 0.000011803 -0.000054071 -0.000013226 16 6 -0.000076209 0.000063810 -0.000006459 17 1 -0.000001705 0.000075256 0.000034118 18 6 0.000034378 -0.000129746 -0.000012426 19 1 0.000011906 0.000022765 -0.000034411 20 1 -0.000009157 0.000033045 0.000023997 21 1 -0.000000071 0.000025353 -0.000005416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712249 RMS 0.000203348 Leave Link 716 at Wed Jul 30 16:15:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307794 RMS 0.000059197 Search for a local minimum. Step number 106 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points105106 Trust test= 2.74D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00099 0.00159 0.00237 0.00271 Eigenvalues --- 0.00652 0.00827 0.00854 0.00921 0.01087 Eigenvalues --- 0.01518 0.01885 0.02059 0.02066 0.02103 Eigenvalues --- 0.02120 0.02142 0.02182 0.02223 0.02364 Eigenvalues --- 0.02641 0.02968 0.03138 0.03629 0.04252 Eigenvalues --- 0.05619 0.06526 0.07528 0.07604 0.08292 Eigenvalues --- 0.08938 0.09355 0.09650 0.09849 0.10974 Eigenvalues --- 0.11385 0.11605 0.13369 0.16001 0.16005 Eigenvalues --- 0.16010 0.16133 0.17025 0.21972 0.22457 Eigenvalues --- 0.24513 0.33180 0.33628 0.33962 0.33972 Eigenvalues --- 0.36405 0.41051 0.43893 0.45422 0.45918 Eigenvalues --- 0.54582 0.620621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.85280552D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08806593 RMS(Int)= 0.00596517 Iteration 2 RMS(Cart)= 0.00810933 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71377 0.00020 0.00000 0.00168 0.00167 4.71544 R2 4.99789 0.00007 0.00000 -0.00676 -0.00675 4.99114 R3 7.31384 -0.00006 0.00000 -0.00052 -0.00052 7.31332 R4 4.75996 -0.00001 0.00000 -0.00139 -0.00138 4.75858 R5 3.86895 0.00003 0.00000 -0.00022 -0.00022 3.86874 R6 7.49144 -0.00005 0.00000 0.01238 0.01236 7.50380 R7 4.64871 0.00005 0.00000 0.00193 0.00195 4.65067 R8 5.13359 0.00004 0.00000 0.01944 0.01943 5.15302 R9 4.72066 -0.00002 0.00000 -0.00219 -0.00216 4.71850 R10 4.72636 -0.00014 0.00000 0.00247 0.00246 4.72882 R11 4.83552 -0.00019 0.00000 0.00051 0.00051 4.83603 R12 4.82753 -0.00011 0.00000 0.00082 0.00081 4.82834 R13 4.71667 -0.00018 0.00000 -0.00523 -0.00520 4.71146 R14 4.65103 0.00006 0.00000 0.00026 0.00026 4.65128 R15 4.69741 -0.00016 0.00000 -0.00062 -0.00061 4.69680 R16 4.84937 0.00006 0.00000 -0.00514 -0.00515 4.84422 R17 4.76049 0.00010 0.00000 0.00078 0.00075 4.76123 R18 4.82478 -0.00026 0.00000 -0.01099 -0.01100 4.81378 R19 4.96022 -0.00005 0.00000 0.00719 0.00720 4.96742 R20 4.56636 0.00016 0.00000 0.00530 0.00531 4.57168 R21 4.64651 -0.00006 0.00000 -0.00183 -0.00184 4.64467 R22 4.68861 0.00005 0.00000 -0.00100 -0.00099 4.68761 R23 4.73460 -0.00005 0.00000 0.00247 0.00248 4.73709 R24 4.74446 0.00013 0.00000 0.00197 0.00196 4.74642 R25 4.86001 0.00005 0.00000 -0.00321 -0.00321 4.85680 R26 2.57311 0.00002 0.00000 -0.00031 -0.00031 2.57280 R27 2.57315 -0.00001 0.00000 0.00000 0.00000 2.57316 R28 2.65246 0.00002 0.00000 0.00027 0.00027 2.65273 R29 2.05204 -0.00002 0.00000 0.00000 0.00000 2.05204 R30 2.65236 -0.00001 0.00000 -0.00010 -0.00010 2.65226 R31 2.05180 -0.00002 0.00000 0.00005 0.00005 2.05185 R32 2.66057 0.00005 0.00000 0.00003 0.00003 2.66060 R33 2.05106 0.00004 0.00000 0.00007 0.00007 2.05113 R34 2.66058 0.00001 0.00000 0.00002 0.00002 2.66060 R35 2.05121 -0.00002 0.00000 0.00000 0.00000 2.05121 R36 2.05314 0.00001 0.00000 0.00005 0.00005 2.05320 A1 1.37925 -0.00001 0.00000 -0.00039 -0.00039 1.37886 A2 2.62049 0.00008 0.00000 0.00025 0.00023 2.62072 A3 1.03313 0.00001 0.00000 0.00190 0.00190 1.03504 A4 2.35031 -0.00002 0.00000 -0.00634 -0.00634 2.34397 A5 2.23290 -0.00005 0.00000 -0.00193 -0.00193 2.23098 A6 2.61322 -0.00005 0.00000 0.00179 0.00179 2.61501 A7 1.37765 -0.00001 0.00000 -0.00196 -0.00196 1.37569 A8 1.02254 -0.00002 0.00000 -0.00354 -0.00354 1.01899 A9 1.76046 0.00000 0.00000 -0.00136 -0.00136 1.75910 A10 1.63377 0.00002 0.00000 -0.00228 -0.00227 1.63150 A11 1.45709 0.00001 0.00000 -0.00195 -0.00195 1.45515 A12 1.07505 0.00003 0.00000 -0.00096 -0.00097 1.07408 A13 1.68389 0.00005 0.00000 -0.00219 -0.00220 1.68169 A14 2.23425 0.00001 0.00000 0.00576 0.00575 2.24000 A15 2.02333 -0.00001 0.00000 -0.00233 -0.00235 2.02098 A16 1.74780 -0.00003 0.00000 0.00042 0.00042 1.74822 A17 1.07882 -0.00003 0.00000 -0.00145 -0.00145 1.07738 A18 1.42488 0.00004 0.00000 0.00139 0.00139 1.42628 A19 2.64402 0.00003 0.00000 -0.00175 -0.00176 2.64226 A20 1.96617 -0.00002 0.00000 -0.00331 -0.00331 1.96286 A21 2.05311 0.00000 0.00000 0.00011 0.00011 2.05322 A22 1.68037 0.00004 0.00000 0.00223 0.00223 1.68260 A23 1.96945 0.00003 0.00000 0.00036 0.00035 1.96980 A24 2.10231 -0.00001 0.00000 -0.00016 -0.00016 2.10214 A25 2.21857 -0.00002 0.00000 0.00003 0.00004 2.21861 A26 1.74917 0.00001 0.00000 0.00335 0.00334 1.75251 A27 1.47245 0.00002 0.00000 0.00113 0.00114 1.47358 A28 1.10201 0.00001 0.00000 0.00053 0.00054 1.10254 A29 2.73156 -0.00002 0.00000 -0.00115 -0.00117 2.73038 A30 2.06143 -0.00005 0.00000 -0.00338 -0.00338 2.05805 A31 2.04043 -0.00004 0.00000 -0.00497 -0.00497 2.03545 A32 1.71110 0.00000 0.00000 -0.00232 -0.00232 1.70878 A33 2.05020 -0.00007 0.00000 -0.00210 -0.00211 2.04809 A34 1.75651 -0.00002 0.00000 -0.00124 -0.00124 1.75527 A35 1.66793 0.00001 0.00000 -0.00173 -0.00173 1.66621 A36 1.71718 -0.00002 0.00000 -0.00044 -0.00045 1.71674 A37 1.07477 0.00002 0.00000 0.00075 0.00076 1.07552 A38 1.42945 -0.00001 0.00000 0.00125 0.00125 1.43070 A39 2.08852 0.00004 0.00000 0.00083 0.00083 2.08935 A40 2.47827 0.00001 0.00000 -0.00094 -0.00095 2.47732 A41 2.02239 0.00000 0.00000 0.00005 0.00004 2.02244 A42 2.00673 0.00004 0.00000 -0.00077 -0.00078 2.00595 A43 1.69438 -0.00004 0.00000 -0.00211 -0.00211 1.69226 A44 2.03479 -0.00001 0.00000 -0.00340 -0.00341 2.03138 A45 2.54951 -0.00003 0.00000 0.00516 0.00515 2.55466 A46 2.01884 0.00000 0.00000 0.00252 0.00252 2.02136 A47 2.05701 -0.00004 0.00000 0.00233 0.00233 2.05934 A48 1.70844 -0.00005 0.00000 -0.00051 -0.00050 1.70794 A49 2.10160 0.00029 0.00000 0.00650 0.00650 2.10810 A50 2.10770 -0.00031 0.00000 -0.00675 -0.00675 2.10095 A51 2.07380 0.00002 0.00000 0.00022 0.00022 2.07402 A52 2.13343 -0.00002 0.00000 -0.00033 -0.00033 2.13310 A53 2.03035 0.00001 0.00000 0.00024 0.00024 2.03059 A54 2.11941 0.00001 0.00000 0.00009 0.00009 2.11950 A55 2.13334 0.00002 0.00000 0.00017 0.00017 2.13351 A56 2.03062 -0.00006 0.00000 -0.00049 -0.00049 2.03013 A57 2.11922 0.00004 0.00000 0.00033 0.00033 2.11955 A58 2.07534 -0.00001 0.00000 0.00010 0.00010 2.07544 A59 2.09043 0.00003 0.00000 0.00003 0.00003 2.09046 A60 2.11742 -0.00002 0.00000 -0.00014 -0.00014 2.11729 A61 2.07545 -0.00002 0.00000 -0.00029 -0.00029 2.07517 A62 2.09056 0.00000 0.00000 0.00012 0.00012 2.09068 A63 2.11717 0.00002 0.00000 0.00017 0.00017 2.11733 A64 2.07501 0.00001 0.00000 0.00012 0.00012 2.07513 A65 2.10429 -0.00002 0.00000 -0.00015 -0.00015 2.10415 A66 2.10388 0.00001 0.00000 0.00003 0.00003 2.10391 D1 -0.91341 0.00004 0.00000 -0.00156 -0.00156 -0.91497 D2 0.33863 0.00005 0.00000 0.00071 0.00070 0.33933 D3 2.63068 0.00000 0.00000 0.00705 0.00705 2.63773 D4 -2.40047 0.00001 0.00000 0.00932 0.00931 -2.39115 D5 0.26862 0.00002 0.00000 -0.00802 -0.00800 0.26061 D6 -0.99849 0.00003 0.00000 0.00131 0.00131 -0.99718 D7 -2.27134 0.00008 0.00000 -0.00984 -0.00984 -2.28118 D8 2.74474 0.00010 0.00000 -0.00052 -0.00053 2.74421 D9 -0.64453 -0.00005 0.00000 -0.00067 -0.00067 -0.64520 D10 0.40178 -0.00005 0.00000 -0.00035 -0.00035 0.40143 D11 2.24722 0.00002 0.00000 -0.00534 -0.00533 2.24189 D12 -2.98965 0.00002 0.00000 -0.00502 -0.00501 -2.99467 D13 1.43099 0.00000 0.00000 0.00267 0.00267 1.43366 D14 0.11710 0.00001 0.00000 0.00351 0.00349 0.12060 D15 -2.63547 -0.00005 0.00000 -0.00618 -0.00619 -2.64166 D16 2.33383 -0.00003 0.00000 -0.00535 -0.00536 2.32847 D17 -2.33058 0.00002 0.00000 -0.21722 -0.21722 -2.54781 D18 0.79695 0.00003 0.00000 -0.21943 -0.21943 0.57752 D19 2.23880 -0.00008 0.00000 -0.20994 -0.20994 2.02886 D20 -0.91685 -0.00006 0.00000 -0.21215 -0.21215 -1.12901 D21 1.32032 -0.00007 0.00000 -0.20681 -0.20682 1.11350 D22 -1.83533 -0.00005 0.00000 -0.20902 -0.20903 -2.04436 D23 0.40002 0.00000 0.00000 -0.20434 -0.20434 0.19568 D24 -2.75563 0.00002 0.00000 -0.20655 -0.20655 -2.96218 D25 -0.52731 -0.00005 0.00000 0.00372 0.00372 -0.52360 D26 0.47737 -0.00003 0.00000 0.00276 0.00276 0.48013 D27 0.23409 0.00004 0.00000 -0.00424 -0.00427 0.22982 D28 -0.97806 0.00002 0.00000 -0.00463 -0.00461 -0.98267 D29 0.03257 0.00000 0.00000 -0.00472 -0.00470 0.02787 D30 -0.99869 -0.00009 0.00000 -0.00288 -0.00287 -1.00156 D31 1.53099 0.00000 0.00000 0.00471 0.00469 1.53567 D32 0.25049 0.00008 0.00000 0.00771 0.00776 0.25825 D33 -0.80148 -0.00002 0.00000 -0.00113 -0.00113 -0.80260 D34 0.20213 -0.00004 0.00000 -0.00118 -0.00118 0.20095 D35 0.25801 0.00003 0.00000 -0.00051 -0.00051 0.25750 D36 1.26161 0.00002 0.00000 -0.00056 -0.00056 1.26105 D37 1.79734 0.00000 0.00000 -0.00131 -0.00131 1.79603 D38 0.62651 0.00003 0.00000 -0.00010 -0.00010 0.62641 D39 1.13979 0.00000 0.00000 0.00196 0.00197 1.14176 D40 -0.03104 0.00003 0.00000 0.00318 0.00318 -0.02786 D41 -2.02369 0.00003 0.00000 -0.00087 -0.00087 -2.02456 D42 0.08827 0.00005 0.00000 -0.00073 -0.00073 0.08754 D43 -1.29985 0.00004 0.00000 0.00148 0.00149 -1.29836 D44 0.81211 0.00006 0.00000 0.00163 0.00162 0.81374 D45 -0.24756 -0.00003 0.00000 0.00022 0.00022 -0.24733 D46 -1.46335 0.00000 0.00000 0.00040 0.00039 -1.46296 D47 0.65043 -0.00008 0.00000 -0.00247 -0.00246 0.64796 D48 -0.56536 -0.00006 0.00000 -0.00229 -0.00230 -0.56766 D49 0.55879 -0.00001 0.00000 0.00067 0.00067 0.55946 D50 -0.62588 -0.00002 0.00000 -0.00091 -0.00091 -0.62679 D51 -0.25505 -0.00003 0.00000 0.00077 0.00077 -0.25428 D52 -1.43972 -0.00004 0.00000 -0.00081 -0.00081 -1.44053 D53 -1.13259 -0.00002 0.00000 0.01367 0.01368 -1.11891 D54 0.14647 -0.00006 0.00000 0.00462 0.00465 0.15112 D55 -0.41318 -0.00003 0.00000 0.00766 0.00766 -0.40552 D56 0.86589 -0.00006 0.00000 -0.00138 -0.00138 0.86451 D57 1.94097 0.00002 0.00000 0.00587 0.00585 1.94682 D58 1.23829 0.00002 0.00000 0.00604 0.00603 1.24432 D59 0.73223 0.00004 0.00000 0.00046 0.00046 0.73269 D60 0.02955 0.00003 0.00000 0.00064 0.00063 0.03018 D61 0.25113 0.00003 0.00000 -0.00004 -0.00004 0.25109 D62 1.31597 -0.00001 0.00000 0.00080 0.00080 1.31677 D63 -0.88364 0.00005 0.00000 -0.00131 -0.00131 -0.88495 D64 0.18120 0.00001 0.00000 -0.00047 -0.00047 0.18073 D65 -1.00816 -0.00007 0.00000 0.00230 0.00229 -1.00587 D66 -0.18942 -0.00005 0.00000 0.00304 0.00304 -0.18638 D67 0.06177 -0.00003 0.00000 -0.00060 -0.00060 0.06117 D68 0.88051 -0.00001 0.00000 0.00015 0.00015 0.88066 D69 2.38730 0.00004 0.00000 -0.00031 -0.00031 2.38698 D70 0.57929 0.00011 0.00000 -0.00003 -0.00004 0.57925 D71 0.60205 0.00002 0.00000 0.00096 0.00096 0.60301 D72 -1.20596 0.00009 0.00000 0.00124 0.00123 -1.20472 D73 -0.60308 0.00000 0.00000 -0.00175 -0.00175 -0.60483 D74 0.63638 -0.00001 0.00000 -0.00563 -0.00563 0.63075 D75 -1.47872 -0.00001 0.00000 0.00016 0.00016 -1.47856 D76 -0.23926 -0.00001 0.00000 -0.00373 -0.00372 -0.24298 D77 -0.87317 0.00004 0.00000 0.00105 0.00104 -0.87213 D78 0.16194 0.00005 0.00000 0.00082 0.00081 0.16275 D79 0.23178 0.00003 0.00000 0.00361 0.00360 0.23538 D80 1.26689 0.00004 0.00000 0.00337 0.00336 1.27025 D81 1.30396 -0.00006 0.00000 -0.00230 -0.00230 1.30166 D82 0.21982 -0.00007 0.00000 -0.00018 -0.00018 0.21964 D83 0.23816 0.00001 0.00000 0.00345 0.00344 0.24161 D84 -0.84597 0.00000 0.00000 0.00557 0.00556 -0.84042 D85 -0.59551 -0.00006 0.00000 -0.00216 -0.00216 -0.59766 D86 0.60487 -0.00007 0.00000 -0.00214 -0.00213 0.60273 D87 -1.42931 -0.00002 0.00000 -0.00387 -0.00387 -1.43318 D88 -0.22893 -0.00003 0.00000 -0.00385 -0.00385 -0.23278 D89 -2.09203 0.00003 0.00000 -0.00666 -0.00665 -2.09868 D90 0.11440 0.00004 0.00000 0.00186 0.00187 0.11627 D91 -1.38621 0.00005 0.00000 -0.00717 -0.00716 -1.39337 D92 0.82021 0.00006 0.00000 0.00135 0.00136 0.82157 D93 0.46408 -0.00008 0.00000 -0.00924 -0.00927 0.45480 D94 -0.28359 -0.00002 0.00000 -0.00241 -0.00239 -0.28598 D95 -0.39120 -0.00012 0.00000 -0.00829 -0.00833 -0.39954 D96 -1.13887 -0.00006 0.00000 -0.00146 -0.00145 -1.14032 D97 3.12678 0.00002 0.00000 -0.00168 -0.00169 3.12510 D98 -0.01547 0.00003 0.00000 -0.00121 -0.00122 -0.01668 D99 -0.00102 0.00001 0.00000 0.00055 0.00055 -0.00047 D100 3.13992 0.00002 0.00000 0.00102 0.00102 3.14094 D101 -3.12616 -0.00004 0.00000 0.00117 0.00116 -3.12500 D102 0.01279 0.00002 0.00000 0.00406 0.00405 0.01684 D103 0.00159 -0.00003 0.00000 -0.00096 -0.00096 0.00063 D104 3.14054 0.00004 0.00000 0.00193 0.00194 -3.14071 D105 0.00041 -0.00001 0.00000 -0.00065 -0.00065 -0.00024 D106 3.14153 -0.00001 0.00000 -0.00050 -0.00050 3.14103 D107 -3.14050 -0.00002 0.00000 -0.00115 -0.00115 3.14154 D108 0.00063 -0.00002 0.00000 -0.00099 -0.00099 -0.00037 D109 -0.00153 0.00004 0.00000 0.00146 0.00146 -0.00007 D110 3.14060 0.00004 0.00000 0.00140 0.00140 -3.14119 D111 -3.14035 -0.00003 0.00000 -0.00158 -0.00158 3.14126 D112 0.00178 -0.00003 0.00000 -0.00164 -0.00164 0.00014 D113 -0.00033 0.00002 0.00000 0.00113 0.00113 0.00080 D114 -3.14079 -0.00002 0.00000 -0.00039 -0.00039 -3.14118 D115 -3.14145 0.00002 0.00000 0.00097 0.00097 -3.14047 D116 0.00128 -0.00002 0.00000 -0.00055 -0.00055 0.00073 D117 0.00087 -0.00004 0.00000 -0.00152 -0.00152 -0.00065 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D119 -3.14127 -0.00004 0.00000 -0.00145 -0.00145 3.14046 D120 -0.00081 0.00000 0.00000 0.00007 0.00007 -0.00074 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.436333 0.001800 NO RMS Displacement 0.094501 0.001200 NO Predicted change in Energy=-3.295312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 16:16:01 2008, MaxMem= 1009254400 cpu: 19.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.431312 -0.401718 -0.061732 2 29 0 -0.678441 0.484512 6.452068 3 29 0 1.865649 -1.306057 3.984471 4 29 0 -1.622227 1.100505 4.264265 5 29 0 -0.615556 -1.145572 4.266970 6 29 0 0.332974 -1.807686 1.997421 7 29 0 -1.081896 0.154383 2.030363 8 29 0 -0.027558 2.309102 2.661891 9 29 0 1.462453 0.372812 2.101098 10 29 0 0.874612 0.912171 4.544252 11 7 0 0.202749 -0.198908 -2.086047 12 6 0 1.015520 0.627955 -2.799691 13 6 0 -0.756258 -0.906175 -2.744973 14 6 0 0.898159 0.774958 -4.190795 15 1 0 1.765323 1.172726 -2.233849 16 6 0 -0.934405 -0.812104 -4.133955 17 1 0 -1.381740 -1.552008 -2.136193 18 6 0 -0.093123 0.042634 -4.871477 19 1 0 1.567179 1.445939 -4.720237 20 1 0 -1.712099 -1.394016 -4.618499 21 1 0 -0.207318 0.135742 -5.947945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.666824 0.000000 3 Cu 4.387130 3.970839 0.000000 4 Cu 5.018760 2.461028 4.246775 0.000000 5 Cu 4.515187 2.726863 2.502386 2.461353 0.000000 6 Cu 2.495301 5.110872 2.559119 4.173604 2.547343 7 Cu 2.641195 4.452329 3.826153 2.485442 2.628643 8 Cu 3.870043 4.256550 4.289851 2.563450 3.854451 9 Cu 2.518132 4.850447 2.555046 3.837197 3.363720 10 Cu 4.810188 2.496923 2.493199 2.519537 2.555737 11 N 2.047248 8.610631 6.390790 6.733905 6.475077 12 C 2.982942 9.406653 7.105489 7.555163 7.466157 13 C 2.977344 9.301915 7.233236 7.342076 7.017439 14 C 4.318758 10.762925 8.491267 8.828724 8.804178 15 H 2.996089 9.049351 6.694918 7.328451 7.300940 16 C 4.314695 10.668205 8.601925 8.640675 8.413584 17 H 2.985584 8.854392 6.933148 6.932498 6.461635 18 C 4.858613 11.347269 9.169709 9.323038 9.230166 19 H 5.138647 11.436238 9.134249 9.540069 9.604694 20 H 5.132542 11.276292 9.317677 9.226820 8.956321 21 H 5.945100 12.413860 10.248359 10.354805 10.303054 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.419227 0.000000 8 Cu 4.185624 2.480579 0.000000 9 Cu 2.457854 2.554688 2.506759 0.000000 10 Cu 3.765282 3.274416 2.511695 2.570110 0.000000 11 N 4.390881 4.326657 5.374576 4.409751 6.756239 12 C 5.423145 5.287046 5.808885 4.927736 7.350792 13 C 4.948681 4.902516 6.332708 5.481140 7.687582 14 C 6.729301 6.558090 7.083068 6.329934 8.736156 15 H 5.370114 5.227541 5.336107 4.418524 6.841338 16 C 6.339653 6.241367 7.533114 6.784161 9.030888 17 H 4.482452 4.512413 6.305838 5.454265 7.469381 18 C 7.126500 6.973203 7.867198 7.151618 9.505186 19 H 7.565465 7.365889 7.601582 6.906025 9.305660 20 H 6.937135 6.855805 8.339954 7.638878 9.796202 21 H 8.197419 8.026123 8.881728 8.223834 10.576371 11 12 13 14 15 11 N 0.000000 12 C 1.361465 0.000000 13 C 1.361655 2.344301 0.000000 14 C 2.421151 1.403764 2.766533 0.000000 15 H 2.084433 1.085891 3.307786 2.177116 0.000000 16 C 2.421374 2.766990 1.403516 2.424930 3.852075 17 H 2.084226 3.307464 1.085790 3.851505 4.163858 18 C 2.811495 2.421567 2.421158 1.407930 3.418774 19 H 3.392071 2.159148 3.851294 1.085409 2.509190 20 H 3.392380 3.851796 2.159102 3.420647 4.936313 21 H 3.898000 3.413079 3.412618 2.172154 4.331416 16 17 18 19 20 16 C 0.000000 17 H 2.176836 0.000000 18 C 1.407931 3.418361 0.000000 19 H 3.420586 4.935695 2.179161 0.000000 20 H 1.085455 2.509171 2.179230 4.339281 0.000000 21 H 2.172011 4.330961 1.086505 2.524425 2.524273 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3048829 0.0870969 0.0818192 Leave Link 202 at Wed Jul 30 16:16:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3640.6180782258 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 16:16:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 297 297 297 297. Leave Link 302 at Wed Jul 30 16:16:40 2008, MaxMem= 1009254400 cpu: 21.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 16:16:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.05162011469 Leave Link 401 at Wed Jul 30 16:17:18 2008, MaxMem= 1009254400 cpu: 51.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.04956603106 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.04956603106 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.18D-03 MaxDP=1.74D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.11D-03 CP: 9.69D-01 E= -2206.16070357933 Delta-E= 3.888862451728 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.07D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2210.04956603106 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.07D-01 EMaxC= 1.00D+00 BMatC= 5.03D+00 BMatP= 1.29D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D+00 0.144D-02 Coeff: 0.999D+00 0.144D-02 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=4.04D-02 DE= 3.89D+00 OVMax= 1.47D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-03 CP: 9.99D-01 4.03D-02 E= -2210.08173555141 Delta-E= -3.921031972079 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08173555141 IErMin= 3 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D+00 BMatC= 4.22D-04 BMatP= 1.29D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.627D-02 0.105D+01 Coeff: -0.519D-01 0.627D-02 0.105D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=8.19D-03 DE=-3.92D+00 OVMax= 9.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 9.99D-01 4.77D-02 1.08D+00 E= -2210.08168918276 Delta-E= 0.000046368653 Rises=F Damp=F DIIS: error= 9.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2210.08173555141 IErMin= 4 ErrMin= 9.87D-04 ErrMax= 9.87D-04 EMaxC= 1.00D+00 BMatC= 1.01D-03 BMatP= 4.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.492D-02 0.748D+00 0.296D+00 Coeff: -0.486D-01 0.492D-02 0.748D+00 0.296D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=4.74D-03 DE= 4.64D-05 OVMax= 4.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 9.98D-01 5.10D-02 1.08D+00 4.88D-01 E= -2210.08242408243 Delta-E= -0.000734899671 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08242408243 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D+00 BMatC= 3.29D-05 BMatP= 4.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.159D-02 0.157D+00 0.155D+00 0.699D+00 Coeff: -0.133D-01 0.159D-02 0.157D+00 0.155D+00 0.699D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=1.40D-03 DE=-7.35D-04 OVMax= 2.95D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-05 CP: 9.98D-01 5.30D-02 1.08D+00 4.66D-01 6.99D-01 E= -2210.08244289926 Delta-E= -0.000018816831 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08244289926 IErMin= 6 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D+00 BMatC= 1.07D-05 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.370D-03 0.172D-01 0.666D-01 0.452D+00 0.467D+00 Coeff: -0.307D-02 0.370D-03 0.172D-01 0.666D-01 0.452D+00 0.467D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=6.86D-04 DE=-1.88D-05 OVMax= 1.92D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.98D-01 5.24D-02 1.09D+00 4.78D-01 7.84D-01 CP: 6.28D-01 E= -2210.08245417695 Delta-E= -0.000011277688 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08245417695 IErMin= 7 ErrMin= 7.59D-05 ErrMax= 7.59D-05 EMaxC= 1.00D+00 BMatC= 3.84D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.490D-04-0.100D-01 0.319D-01 0.257D+00 0.367D+00 Coeff-Com: 0.355D+00 Coeff: -0.504D-03 0.490D-04-0.100D-01 0.319D-01 0.257D+00 0.367D+00 Coeff: 0.355D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.54D-04 DE=-1.13D-05 OVMax= 5.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.30D-06 CP: 9.98D-01 5.23D-02 1.09D+00 4.91D-01 7.86D-01 CP: 6.37D-01 4.98D-01 E= -2210.08245758055 Delta-E= -0.000003403601 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08245758055 IErMin= 8 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D+00 BMatC= 2.91D-07 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.355D-04-0.104D-01 0.906D-02 0.842D-01 0.168D+00 Coeff-Com: 0.239D+00 0.510D+00 Coeff: 0.234D-03-0.355D-04-0.104D-01 0.906D-02 0.842D-01 0.168D+00 Coeff: 0.239D+00 0.510D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=9.70D-05 DE=-3.40D-06 OVMax= 1.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 9.98D-01 5.23D-02 1.09D+00 4.96D-01 7.91D-01 CP: 6.35D-01 5.26D-01 6.91D-01 E= -2210.08245781122 Delta-E= -0.000000230675 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08245781122 IErMin= 9 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D+00 BMatC= 3.86D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.280D-04-0.561D-02 0.139D-02 0.210D-01 0.587D-01 Coeff-Com: 0.111D+00 0.333D+00 0.481D+00 Coeff: 0.218D-03-0.280D-04-0.561D-02 0.139D-02 0.210D-01 0.587D-01 Coeff: 0.111D+00 0.333D+00 0.481D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.77D-05 DE=-2.31D-07 OVMax= 8.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 9.98D-01 5.24D-02 1.09D+00 4.96D-01 7.93D-01 CP: 6.50D-01 5.22D-01 6.56D-01 7.43D-01 E= -2210.08245784158 Delta-E= -0.000000030353 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08245784158 IErMin=10 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D+00 BMatC= 7.79D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.169D-04-0.218D-02-0.522D-03 0.221D-02 0.155D-01 Coeff-Com: 0.395D-01 0.142D+00 0.344D+00 0.459D+00 Coeff: 0.106D-03-0.169D-04-0.218D-02-0.522D-03 0.221D-02 0.155D-01 Coeff: 0.395D-01 0.142D+00 0.344D+00 0.459D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.98D-05 DE=-3.04D-08 OVMax= 5.77D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.49D-01 5.37D-01 6.78D-01 8.02D-01 5.55D-01 E= -2210.08245785022 Delta-E= -0.000000008649 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08245785022 IErMin=11 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 7.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04-0.861D-05-0.500D-03-0.687D-03-0.308D-02-0.756D-03 Coeff-Com: 0.766D-02 0.489D-01 0.174D+00 0.357D+00 0.418D+00 Coeff: 0.361D-04-0.861D-05-0.500D-03-0.687D-03-0.308D-02-0.756D-03 Coeff: 0.766D-02 0.489D-01 0.174D+00 0.357D+00 0.418D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=7.09D-06 DE=-8.65D-09 OVMax= 1.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.50D-01 5.38D-01 6.95D-01 7.99D-01 6.29D-01 CP: 7.18D-01 E= -2210.08245785249 Delta-E= -0.000000002269 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08245785249 IErMin=12 ErrMin= 7.47D-07 ErrMax= 7.47D-07 EMaxC= 1.00D+00 BMatC= 2.07D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-05-0.304D-05 0.848D-04-0.319D-03-0.251D-02-0.324D-02 Coeff-Com: -0.182D-02 0.651D-02 0.465D-01 0.154D+00 0.258D+00 0.543D+00 Coeff: 0.395D-05-0.304D-05 0.848D-04-0.319D-03-0.251D-02-0.324D-02 Coeff: -0.182D-02 0.651D-02 0.465D-01 0.154D+00 0.258D+00 0.543D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=4.25D-06 DE=-2.27D-09 OVMax= 1.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.50D-01 5.37D-01 7.01D-01 8.14D-01 6.49D-01 CP: 7.30D-01 8.02D-01 E= -2210.08245785254 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08245785254 IErMin=13 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D+00 BMatC= 1.00D-10 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-05-0.115D-09 0.203D-03-0.808D-04-0.124D-02-0.269D-02 Coeff-Com: -0.342D-02-0.809D-02-0.727D-02 0.285D-01 0.101D+00 0.433D+00 Coeff-Com: 0.461D+00 Coeff: -0.607D-05-0.115D-09 0.203D-03-0.808D-04-0.124D-02-0.269D-02 Coeff: -0.342D-02-0.809D-02-0.727D-02 0.285D-01 0.101D+00 0.433D+00 Coeff: 0.461D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=2.01D-06 DE=-5.09D-11 OVMax= 4.79D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.50D-01 5.38D-01 7.00D-01 8.19D-01 6.64D-01 CP: 7.38D-01 9.22D-01 5.93D-01 E= -2210.08245785273 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08245785273 IErMin=14 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D+00 BMatC= 1.14D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-05 0.293D-06 0.124D-03-0.277D-04-0.575D-03-0.144D-02 Coeff-Com: -0.192D-02-0.595D-02-0.935D-02 0.123D-02 0.438D-01 0.232D+00 Coeff-Com: 0.323D+00 0.419D+00 Coeff: -0.422D-05 0.293D-06 0.124D-03-0.277D-04-0.575D-03-0.144D-02 Coeff: -0.192D-02-0.595D-02-0.935D-02 0.123D-02 0.438D-01 0.232D+00 Coeff: 0.323D+00 0.419D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=7.15D-07 DE=-1.87D-10 OVMax= 2.57D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.50D-01 5.39D-01 6.99D-01 8.20D-01 6.65D-01 CP: 7.65D-01 8.82D-01 6.47D-01 6.96D-01 E= -2210.08245785273 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2210.08245785273 IErMin=15 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D+00 BMatC= 1.15D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-05 0.201D-06 0.326D-04 0.944D-06-0.811D-04-0.272D-03 Coeff-Com: -0.454D-03-0.179D-02-0.456D-02-0.651D-02 0.488D-02 0.521D-01 Coeff-Com: 0.912D-01 0.268D+00 0.597D+00 Coeff: -0.136D-05 0.201D-06 0.326D-04 0.944D-06-0.811D-04-0.272D-03 Coeff: -0.454D-03-0.179D-02-0.456D-02-0.651D-02 0.488D-02 0.521D-01 Coeff: 0.912D-01 0.268D+00 0.597D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.66D-07 DE= 0.00D+00 OVMax= 1.26D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 9.98D-01 5.24D-02 1.09D+00 4.95D-01 7.93D-01 CP: 6.50D-01 5.39D-01 6.99D-01 8.20D-01 6.65D-01 CP: 7.70D-01 8.99D-01 6.70D-01 7.71D-01 9.26D-01 E= -2210.08245785275 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2210.08245785275 IErMin=16 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D+00 BMatC= 4.49D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-07 0.987D-07-0.552D-05 0.757D-05 0.696D-04 0.122D-03 Coeff-Com: 0.107D-03 0.103D-03-0.114D-02-0.498D-02-0.646D-02-0.129D-01 Coeff-Com: -0.990D-02 0.113D+00 0.447D+00 0.475D+00 Coeff: 0.371D-07 0.987D-07-0.552D-05 0.757D-05 0.696D-04 0.122D-03 Coeff: 0.107D-03 0.103D-03-0.114D-02-0.498D-02-0.646D-02-0.129D-01 Coeff: -0.990D-02 0.113D+00 0.447D+00 0.475D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=1.84D-07 DE=-1.64D-11 OVMax= 7.32D-07 SCF Done: E(RB+HF-LYP) = -2210.08245785 A.U. after 16 cycles Convg = 0.7094D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055501488D+03 PE=-1.266503064811D+04 EE= 5.293274610546D+03 Leave Link 502 at Wed Jul 30 16:27:56 2008, MaxMem= 1009254400 cpu: 2473.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26012. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 16:28:16 2008, MaxMem= 1009254400 cpu: 39.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 16:28:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 16:31:04 2008, MaxMem= 1009254400 cpu: 571.7 (Enter /share/apps//g03/l716.exe) Dipole = 5.40259548D-03-3.69405952D-02-3.95908900D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000260799 -0.000106411 -0.000214946 2 29 -0.000093118 -0.000058892 -0.000154359 3 29 -0.000309208 0.000348398 -0.000164932 4 29 -0.000158420 0.000082797 -0.000157457 5 29 0.000299223 0.000035790 -0.000248092 6 29 0.000308765 -0.000094281 0.000482642 7 29 -0.000316878 -0.000131581 0.000378835 8 29 0.000415934 0.000081578 -0.000208847 9 29 -0.000289818 0.000041388 -0.000134933 10 29 0.000259820 -0.000315715 0.000464041 11 7 0.000151896 0.000005726 0.000040524 12 6 -0.000032330 0.000094829 -0.000107992 13 6 -0.000043399 -0.000033246 -0.000019996 14 6 0.000013522 0.000013239 0.000092306 15 1 -0.000016295 -0.000035300 -0.000021721 16 6 0.000032436 -0.000003293 0.000019460 17 1 0.000009836 0.000007567 -0.000010458 18 6 -0.000012887 0.000049749 -0.000060360 19 1 0.000012108 0.000005485 -0.000011056 20 1 0.000018253 0.000001619 0.000020802 21 1 0.000011357 0.000010554 0.000016539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482642 RMS 0.000177871 Leave Link 716 at Wed Jul 30 16:31:17 2008, MaxMem= 1009254400 cpu: 5.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185169 RMS 0.000054132 Search for a local minimum. Step number 107 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points106107 Trust test= 1.36D+00 RLast= 5.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00096 0.00165 0.00249 0.00278 Eigenvalues --- 0.00630 0.00802 0.00846 0.00891 0.01100 Eigenvalues --- 0.01457 0.01894 0.02059 0.02066 0.02106 Eigenvalues --- 0.02124 0.02142 0.02180 0.02214 0.02363 Eigenvalues --- 0.02640 0.02984 0.03135 0.03827 0.04132 Eigenvalues --- 0.05775 0.06645 0.06885 0.07563 0.08061 Eigenvalues --- 0.08973 0.09190 0.09613 0.09851 0.10987 Eigenvalues --- 0.11417 0.11582 0.13593 0.15999 0.16005 Eigenvalues --- 0.16009 0.16136 0.17047 0.22063 0.22480 Eigenvalues --- 0.24530 0.33181 0.33626 0.33961 0.33968 Eigenvalues --- 0.36408 0.41106 0.43905 0.45429 0.45926 Eigenvalues --- 0.54579 0.620821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.59012566D-05. Quartic linear search produced a step of 0.18092. Iteration 1 RMS(Cart)= 0.04416302 RMS(Int)= 0.00123813 Iteration 2 RMS(Cart)= 0.00118836 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71544 0.00015 0.00030 -0.00058 -0.00025 4.71519 R2 4.99114 0.00013 -0.00122 -0.00641 -0.00760 4.98354 R3 7.31332 -0.00003 -0.00009 -0.02664 -0.02674 7.28658 R4 4.75858 0.00000 -0.00025 0.00230 0.00207 4.76065 R5 3.86874 0.00004 -0.00004 -0.00038 -0.00042 3.86831 R6 7.50380 -0.00007 0.00224 0.02624 0.02845 7.53225 R7 4.65067 -0.00003 0.00035 0.00049 0.00095 4.65162 R8 5.15302 -0.00002 0.00352 0.04273 0.04618 5.19920 R9 4.71850 -0.00004 -0.00039 -0.01076 -0.01109 4.70741 R10 4.72882 -0.00014 0.00045 -0.00473 -0.00432 4.72450 R11 4.83603 -0.00016 0.00009 0.00532 0.00543 4.84146 R12 4.82834 -0.00010 0.00015 -0.00622 -0.00611 4.82223 R13 4.71146 -0.00014 -0.00094 0.00492 0.00405 4.71551 R14 4.65128 0.00001 0.00005 -0.00087 -0.00078 4.65051 R15 4.69680 -0.00010 -0.00011 -0.00136 -0.00146 4.69534 R16 4.84422 0.00014 -0.00093 0.00061 -0.00034 4.84388 R17 4.76123 0.00010 0.00014 0.00337 0.00339 4.76463 R18 4.81378 -0.00016 -0.00199 0.00234 0.00034 4.81413 R19 4.96742 -0.00008 0.00130 -0.00835 -0.00706 4.96035 R20 4.57168 0.00009 0.00096 0.00323 0.00412 4.57580 R21 4.64467 -0.00006 -0.00033 -0.00467 -0.00499 4.63968 R22 4.68761 0.00009 -0.00018 0.00169 0.00155 4.68917 R23 4.73709 -0.00012 0.00045 -0.01018 -0.00971 4.72738 R24 4.74642 0.00010 0.00035 0.00900 0.00928 4.75569 R25 4.85680 0.00011 -0.00058 -0.00435 -0.00491 4.85189 R26 2.57280 0.00007 -0.00006 0.00005 0.00000 2.57279 R27 2.57316 0.00001 0.00000 -0.00013 -0.00013 2.57302 R28 2.65273 -0.00010 0.00005 -0.00019 -0.00014 2.65259 R29 2.05204 -0.00004 0.00000 -0.00011 -0.00011 2.05193 R30 2.65226 0.00002 -0.00002 0.00009 0.00007 2.65233 R31 2.05185 -0.00002 0.00001 -0.00006 -0.00005 2.05179 R32 2.66060 -0.00003 0.00001 -0.00006 -0.00005 2.66055 R33 2.05113 0.00002 0.00001 0.00009 0.00010 2.05123 R34 2.66060 0.00005 0.00000 0.00012 0.00012 2.66073 R35 2.05121 -0.00002 0.00000 -0.00008 -0.00008 2.05113 R36 2.05320 -0.00002 0.00001 0.00000 0.00001 2.05321 A1 1.37886 -0.00001 -0.00007 0.00369 0.00362 1.38248 A2 2.62072 0.00011 0.00004 0.01569 0.01584 2.63656 A3 1.03504 -0.00001 0.00034 0.00215 0.00247 1.03751 A4 2.34397 0.00001 -0.00115 -0.00310 -0.00436 2.33960 A5 2.23098 -0.00006 -0.00035 -0.01623 -0.01672 2.21425 A6 2.61501 -0.00008 0.00032 -0.01381 -0.01360 2.60141 A7 1.37569 -0.00001 -0.00035 -0.00447 -0.00484 1.37085 A8 1.01899 0.00000 -0.00064 -0.00500 -0.00565 1.01334 A9 1.75910 0.00001 -0.00025 0.00354 0.00326 1.76236 A10 1.63150 0.00003 -0.00041 -0.00616 -0.00658 1.62492 A11 1.45515 0.00001 -0.00035 -0.00366 -0.00401 1.45114 A12 1.07408 0.00003 -0.00018 -0.00056 -0.00072 1.07336 A13 1.68169 0.00007 -0.00040 0.00138 0.00098 1.68267 A14 2.24000 0.00000 0.00104 0.00813 0.00912 2.24912 A15 2.02098 -0.00001 -0.00042 -0.00442 -0.00488 2.01611 A16 1.74822 -0.00004 0.00008 -0.00307 -0.00298 1.74524 A17 1.07738 -0.00002 -0.00026 -0.00088 -0.00111 1.07626 A18 1.42628 0.00004 0.00025 0.00385 0.00411 1.43039 A19 2.64226 0.00003 -0.00032 -0.00357 -0.00390 2.63836 A20 1.96286 -0.00001 -0.00060 -0.00468 -0.00527 1.95759 A21 2.05322 0.00000 0.00002 0.00310 0.00309 2.05631 A22 1.68260 0.00003 0.00040 0.00545 0.00584 1.68844 A23 1.96980 0.00003 0.00006 0.00187 0.00191 1.97171 A24 2.10214 -0.00001 -0.00003 0.00036 0.00031 2.10245 A25 2.21861 -0.00001 0.00001 -0.00578 -0.00576 2.21285 A26 1.75251 0.00000 0.00060 0.00040 0.00098 1.75349 A27 1.47358 0.00001 0.00021 -0.00540 -0.00520 1.46838 A28 1.10254 0.00001 0.00010 0.00193 0.00202 1.10456 A29 2.73038 -0.00002 -0.00021 -0.00544 -0.00568 2.72470 A30 2.05805 -0.00003 -0.00061 0.00077 0.00016 2.05821 A31 2.03545 -0.00002 -0.00090 0.00187 0.00099 2.03644 A32 1.70878 0.00000 -0.00042 -0.00137 -0.00178 1.70700 A33 2.04809 -0.00007 -0.00038 -0.00426 -0.00462 2.04347 A34 1.75527 -0.00001 -0.00022 0.00263 0.00241 1.75767 A35 1.66621 0.00003 -0.00031 0.00471 0.00441 1.67062 A36 1.71674 -0.00001 -0.00008 -0.00101 -0.00111 1.71563 A37 1.07552 0.00001 0.00014 0.00276 0.00288 1.07840 A38 1.43070 0.00000 0.00023 0.00227 0.00248 1.43317 A39 2.08935 0.00003 0.00015 0.00349 0.00365 2.09300 A40 2.47732 0.00003 -0.00017 0.00157 0.00139 2.47871 A41 2.02244 0.00000 0.00001 0.00577 0.00578 2.02822 A42 2.00595 0.00005 -0.00014 0.00257 0.00242 2.00837 A43 1.69226 -0.00002 -0.00038 0.00596 0.00561 1.69787 A44 2.03138 0.00000 -0.00062 -0.00350 -0.00412 2.02726 A45 2.55466 -0.00005 0.00093 0.00643 0.00729 2.56195 A46 2.02136 -0.00003 0.00046 -0.00171 -0.00126 2.02009 A47 2.05934 -0.00006 0.00042 -0.00459 -0.00417 2.05517 A48 1.70794 -0.00005 -0.00009 -0.00303 -0.00311 1.70483 A49 2.10810 -0.00015 0.00118 -0.00091 0.00027 2.10836 A50 2.10095 0.00019 -0.00122 0.00103 -0.00019 2.10076 A51 2.07402 -0.00004 0.00004 -0.00011 -0.00007 2.07396 A52 2.13310 0.00008 -0.00006 0.00029 0.00023 2.13333 A53 2.03059 -0.00004 0.00004 -0.00006 -0.00002 2.03057 A54 2.11950 -0.00004 0.00002 -0.00023 -0.00021 2.11929 A55 2.13351 -0.00005 0.00003 -0.00012 -0.00009 2.13342 A56 2.03013 0.00003 -0.00009 -0.00005 -0.00014 2.02999 A57 2.11955 0.00002 0.00006 0.00017 0.00023 2.11978 A58 2.07544 -0.00002 0.00002 -0.00012 -0.00010 2.07534 A59 2.09046 0.00001 0.00001 0.00010 0.00011 2.09057 A60 2.11729 0.00001 -0.00002 0.00002 0.00000 2.11728 A61 2.07517 0.00005 -0.00005 0.00016 0.00011 2.07527 A62 2.09068 -0.00004 0.00002 -0.00019 -0.00017 2.09052 A63 2.11733 -0.00001 0.00003 0.00003 0.00006 2.11740 A64 2.07513 -0.00002 0.00002 -0.00009 -0.00007 2.07506 A65 2.10415 -0.00001 -0.00003 -0.00009 -0.00012 2.10403 A66 2.10391 0.00003 0.00001 0.00018 0.00019 2.10410 D1 -0.91497 0.00004 -0.00028 0.00416 0.00390 -0.91107 D2 0.33933 0.00004 0.00013 -0.00040 -0.00028 0.33906 D3 2.63773 -0.00003 0.00127 0.00026 0.00154 2.63926 D4 -2.39115 -0.00003 0.00169 -0.00430 -0.00264 -2.39379 D5 0.26061 0.00002 -0.00145 0.01346 0.01197 0.27258 D6 -0.99718 0.00003 0.00024 0.00829 0.00852 -0.98866 D7 -2.28118 0.00014 -0.00178 0.03276 0.03100 -2.25017 D8 2.74421 0.00014 -0.00010 0.02759 0.02756 2.77177 D9 -0.64520 -0.00004 -0.00012 -0.00186 -0.00198 -0.64718 D10 0.40143 -0.00004 -0.00006 -0.00141 -0.00148 0.39995 D11 2.24189 0.00007 -0.00096 0.01086 0.00978 2.25167 D12 -2.99467 0.00006 -0.00091 0.01131 0.01028 -2.98439 D13 1.43366 -0.00001 0.00048 -0.00085 -0.00039 1.43327 D14 0.12060 0.00001 0.00063 -0.00922 -0.00868 0.11191 D15 -2.64166 -0.00004 -0.00112 -0.01096 -0.01199 -2.65365 D16 2.32847 -0.00003 -0.00097 -0.01933 -0.02029 2.30818 D17 -2.54781 0.00004 -0.03930 -0.04852 -0.08783 -2.63564 D18 0.57752 0.00007 -0.03970 -0.04787 -0.08758 0.48994 D19 2.02886 -0.00009 -0.03798 -0.06558 -0.10356 1.92529 D20 -1.12901 -0.00006 -0.03838 -0.06493 -0.10331 -1.23232 D21 1.11350 -0.00009 -0.03742 -0.06044 -0.09773 1.01577 D22 -2.04436 -0.00006 -0.03782 -0.05978 -0.09748 -2.14184 D23 0.19568 0.00002 -0.03697 -0.04423 -0.08132 0.11436 D24 -2.96218 0.00005 -0.03737 -0.04358 -0.08107 -3.04325 D25 -0.52360 -0.00004 0.00067 0.01189 0.01256 -0.51104 D26 0.48013 -0.00002 0.00050 0.00954 0.00999 0.49012 D27 0.22982 0.00004 -0.00077 -0.00830 -0.00912 0.22069 D28 -0.98267 0.00003 -0.00083 -0.00778 -0.00854 -0.99122 D29 0.02787 -0.00002 -0.00085 -0.01037 -0.01119 0.01668 D30 -1.00156 -0.00008 -0.00052 -0.00691 -0.00744 -1.00900 D31 1.53567 -0.00002 0.00085 0.00228 0.00309 1.53876 D32 0.25825 0.00007 0.00140 0.01214 0.01369 0.27194 D33 -0.80260 -0.00002 -0.00020 -0.00036 -0.00057 -0.80317 D34 0.20095 -0.00003 -0.00021 0.00298 0.00276 0.20371 D35 0.25750 0.00004 -0.00009 0.00061 0.00050 0.25799 D36 1.26105 0.00004 -0.00010 0.00394 0.00383 1.26488 D37 1.79603 0.00001 -0.00024 -0.01313 -0.01338 1.78265 D38 0.62641 0.00002 -0.00002 -0.01104 -0.01106 0.61535 D39 1.14176 0.00001 0.00036 -0.00631 -0.00597 1.13580 D40 -0.02786 0.00001 0.00058 -0.00422 -0.00366 -0.03151 D41 -2.02456 0.00001 -0.00016 -0.00540 -0.00555 -2.03010 D42 0.08754 0.00006 -0.00013 -0.00668 -0.00678 0.08076 D43 -1.29836 0.00001 0.00027 0.00003 0.00029 -1.29807 D44 0.81374 0.00006 0.00029 -0.00126 -0.00094 0.81280 D45 -0.24733 -0.00003 0.00004 0.00026 0.00031 -0.24702 D46 -1.46296 -0.00001 0.00007 0.00402 0.00407 -1.45889 D47 0.64796 -0.00007 -0.00045 -0.00056 -0.00099 0.64697 D48 -0.56766 -0.00005 -0.00042 0.00320 0.00277 -0.56490 D49 0.55946 -0.00002 0.00012 0.00370 0.00384 0.56330 D50 -0.62679 -0.00003 -0.00016 0.00041 0.00025 -0.62654 D51 -0.25428 -0.00003 0.00014 -0.00073 -0.00058 -0.25487 D52 -1.44053 -0.00004 -0.00015 -0.00403 -0.00417 -1.44470 D53 -1.11891 -0.00005 0.00248 -0.00238 0.00019 -1.11872 D54 0.15112 -0.00005 0.00084 0.00383 0.00473 0.15585 D55 -0.40552 -0.00003 0.00139 -0.01166 -0.01023 -0.41575 D56 0.86451 -0.00004 -0.00025 -0.00545 -0.00569 0.85882 D57 1.94682 0.00002 0.00106 0.01179 0.01282 1.95964 D58 1.24432 0.00002 0.00109 0.00731 0.00836 1.25268 D59 0.73269 0.00004 0.00008 0.00090 0.00099 0.73367 D60 0.03018 0.00004 0.00011 -0.00358 -0.00347 0.02672 D61 0.25109 0.00003 -0.00001 -0.00043 -0.00045 0.25064 D62 1.31677 -0.00002 0.00014 -0.00339 -0.00327 1.31349 D63 -0.88495 0.00006 -0.00024 0.00373 0.00351 -0.88144 D64 0.18073 0.00001 -0.00008 0.00078 0.00069 0.18142 D65 -1.00587 -0.00004 0.00041 0.00769 0.00807 -0.99780 D66 -0.18638 -0.00004 0.00055 0.00831 0.00882 -0.17756 D67 0.06117 -0.00001 -0.00011 0.00158 0.00147 0.06265 D68 0.88066 -0.00001 0.00003 0.00220 0.00222 0.88288 D69 2.38698 0.00003 -0.00006 -0.00666 -0.00675 2.38023 D70 0.57925 0.00011 -0.00001 0.00235 0.00231 0.58156 D71 0.60301 0.00000 0.00017 -0.00687 -0.00670 0.59630 D72 -1.20472 0.00008 0.00022 0.00214 0.00236 -1.20237 D73 -0.60483 0.00001 -0.00032 0.00737 0.00707 -0.59776 D74 0.63075 0.00002 -0.00102 0.00671 0.00570 0.63644 D75 -1.47856 0.00000 0.00003 0.00861 0.00865 -1.46992 D76 -0.24298 0.00001 -0.00067 0.00794 0.00727 -0.23571 D77 -0.87213 0.00003 0.00019 -0.00614 -0.00598 -0.87811 D78 0.16275 0.00004 0.00015 0.00060 0.00071 0.16346 D79 0.23538 0.00002 0.00065 -0.00627 -0.00566 0.22972 D80 1.27025 0.00003 0.00061 0.00046 0.00103 1.27129 D81 1.30166 -0.00004 -0.00042 -0.00634 -0.00675 1.29491 D82 0.21964 -0.00007 -0.00003 -0.00441 -0.00446 0.21518 D83 0.24161 -0.00001 0.00062 -0.00774 -0.00712 0.23448 D84 -0.84042 -0.00004 0.00101 -0.00582 -0.00483 -0.84525 D85 -0.59766 -0.00006 -0.00039 0.00245 0.00207 -0.59560 D86 0.60273 -0.00006 -0.00039 0.00821 0.00786 0.61060 D87 -1.43318 -0.00001 -0.00070 0.00048 -0.00021 -1.43338 D88 -0.23278 -0.00002 -0.00070 0.00624 0.00559 -0.22719 D89 -2.09868 0.00006 -0.00120 -0.00918 -0.01037 -2.10904 D90 0.11627 0.00003 0.00034 -0.00100 -0.00065 0.11562 D91 -1.39337 0.00009 -0.00130 -0.00673 -0.00803 -1.40140 D92 0.82157 0.00006 0.00025 0.00144 0.00169 0.82326 D93 0.45480 -0.00008 -0.00168 -0.00517 -0.00697 0.44784 D94 -0.28598 -0.00001 -0.00043 0.00812 0.00776 -0.27822 D95 -0.39954 -0.00011 -0.00151 -0.01336 -0.01504 -0.41458 D96 -1.14032 -0.00004 -0.00026 -0.00007 -0.00031 -1.14064 D97 3.12510 0.00004 -0.00030 0.00136 0.00105 3.12614 D98 -0.01668 0.00004 -0.00022 0.00145 0.00122 -0.01546 D99 -0.00047 0.00001 0.00010 0.00070 0.00080 0.00033 D100 3.14094 0.00001 0.00018 0.00079 0.00098 -3.14127 D101 -3.12500 -0.00003 0.00021 -0.00141 -0.00120 -3.12621 D102 0.01684 -0.00003 0.00073 0.00044 0.00117 0.01801 D103 0.00063 0.00000 -0.00017 -0.00078 -0.00095 -0.00032 D104 -3.14071 0.00000 0.00035 0.00107 0.00142 -3.13929 D105 -0.00024 0.00000 -0.00012 -0.00023 -0.00035 -0.00059 D106 3.14103 0.00000 -0.00009 -0.00026 -0.00035 3.14068 D107 3.14154 0.00000 -0.00021 -0.00032 -0.00053 3.14101 D108 -0.00037 0.00000 -0.00018 -0.00036 -0.00054 -0.00090 D109 -0.00007 -0.00001 0.00026 0.00038 0.00064 0.00057 D110 -3.14119 0.00000 0.00025 0.00084 0.00109 -3.14010 D111 3.14126 -0.00002 -0.00029 -0.00156 -0.00185 3.13941 D112 0.00014 -0.00001 -0.00030 -0.00110 -0.00140 -0.00126 D113 0.00080 -0.00001 0.00020 -0.00018 0.00003 0.00082 D114 -3.14118 0.00000 -0.00007 -0.00033 -0.00040 -3.14158 D115 -3.14047 -0.00001 0.00018 -0.00014 0.00003 -3.14044 D116 0.00073 0.00000 -0.00010 -0.00029 -0.00039 0.00034 D117 -0.00065 0.00002 -0.00027 0.00011 -0.00017 -0.00082 D118 3.14133 0.00001 0.00000 0.00025 0.00025 3.14159 D119 3.14046 0.00001 -0.00026 -0.00036 -0.00062 3.13984 D120 -0.00074 0.00000 0.00001 -0.00021 -0.00020 -0.00094 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.174399 0.001800 NO RMS Displacement 0.044425 0.001200 NO Predicted change in Energy=-2.005920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 16:31:29 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.405562 -0.446969 -0.059908 2 29 0 -0.645706 0.575458 6.448235 3 29 0 1.814986 -1.374679 3.992766 4 29 0 -1.573747 1.174868 4.248555 5 29 0 -0.655104 -1.108063 4.272158 6 29 0 0.260723 -1.834670 2.008712 7 29 0 -1.082014 0.180274 2.025368 8 29 0 0.064509 2.296910 2.627601 9 29 0 1.472833 0.298661 2.096819 10 29 0 0.915233 0.889373 4.532440 11 7 0 0.189579 -0.218501 -2.082643 12 6 0 0.969329 0.658966 -2.772297 13 6 0 -0.727445 -0.958482 -2.764855 14 6 0 0.859297 0.826353 -4.161621 15 1 0 1.686828 1.227746 -2.188586 16 6 0 -0.895883 -0.846814 -4.153780 17 1 0 -1.328578 -1.643298 -2.174477 18 6 0 -0.088925 0.060621 -4.866406 19 1 0 1.500874 1.538227 -4.671369 20 1 0 -1.640359 -1.455486 -4.657164 21 1 0 -0.196681 0.168704 -5.942143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671315 0.000000 3 Cu 4.389907 3.985896 0.000000 4 Cu 5.011075 2.461533 4.248427 0.000000 5 Cu 4.508753 2.751299 2.500098 2.460942 0.000000 6 Cu 2.495171 5.132222 2.561990 4.176063 2.547525 7 Cu 2.637175 4.461871 3.831598 2.484669 2.624906 8 Cu 3.855891 4.250299 4.290502 2.563270 3.849189 9 Cu 2.519227 4.847643 2.551813 3.831365 3.352475 10 Cu 4.809909 2.491053 2.495343 2.521332 2.554105 11 N 2.047024 8.608366 6.394473 6.718249 6.472118 12 C 2.982949 9.361278 7.114557 7.485036 7.442145 13 C 2.976926 9.340272 7.232054 7.379386 7.038974 14 C 4.318712 10.719003 8.500112 8.761976 8.784305 15 H 2.996262 8.969999 6.708066 7.216020 7.258228 16 C 4.314328 10.699915 8.601957 8.668676 8.433425 17 H 2.984937 8.929746 6.927412 7.018370 6.503779 18 C 4.858455 11.340025 9.174414 9.302084 9.230370 19 H 5.138705 11.365753 9.146088 9.441948 9.572762 20 H 5.132023 11.333312 9.314892 9.286282 8.990229 21 H 5.944951 12.405182 10.253353 10.332425 10.303991 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421409 0.000000 8 Cu 4.182282 2.481401 0.000000 9 Cu 2.455214 2.558587 2.501620 0.000000 10 Cu 3.770676 3.282868 2.516605 2.567510 0.000000 11 N 4.399574 4.318765 5.341287 4.402511 6.746353 12 C 5.438602 5.239728 5.714934 4.908323 7.308570 13 C 4.952890 4.936468 6.348492 5.482473 7.704769 14 C 6.746284 6.516513 6.991979 6.310543 8.694469 15 H 5.387901 5.149864 5.193332 4.390181 6.773629 16 C 6.347433 6.266692 7.536079 6.781808 9.041289 17 H 4.479014 4.585293 6.365995 5.464713 7.512113 18 C 7.140142 6.963985 7.822063 7.140186 9.488596 19 H 7.585374 7.304905 7.477547 6.880820 9.245220 20 H 6.942031 6.902441 8.369878 7.641026 9.822333 21 H 8.212114 8.016557 8.833912 8.211521 10.558058 11 12 13 14 15 11 N 0.000000 12 C 1.361463 0.000000 13 C 1.361586 2.344192 0.000000 14 C 2.421237 1.403690 2.766648 0.000000 15 H 2.084373 1.085833 3.307627 2.176876 0.000000 16 C 2.421283 2.766746 1.403551 2.424914 3.851777 17 H 2.084054 3.307293 1.085763 3.851586 4.163625 18 C 2.811549 2.421406 2.421321 1.407904 3.418508 19 H 3.392210 2.159193 3.851462 1.085463 2.509022 20 H 3.392191 3.851506 2.158995 3.420619 4.935968 21 H 3.898058 3.412896 3.412832 2.172061 4.331092 16 17 18 19 20 16 C 0.000000 17 H 2.176983 0.000000 18 C 1.407996 3.418561 0.000000 19 H 3.420638 4.935826 2.179179 0.000000 20 H 1.085413 2.509226 2.179291 4.339339 0.000000 21 H 2.172188 4.331264 1.086510 2.524312 2.524553 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3043336 0.0873328 0.0818358 Leave Link 202 at Wed Jul 30 16:31:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.0110417753 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 16:31:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26017. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 297 297 297 297. Leave Link 302 at Wed Jul 30 16:32:08 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 16:32:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.06897255355 Leave Link 401 at Wed Jul 30 16:32:45 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07557237135 DIIS: error= 5.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07557237135 IErMin= 1 ErrMin= 5.19D-03 ErrMax= 5.19D-03 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.54D-04 MaxDP=1.65D-02 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.27D-04 CP: 1.00D+00 E= -2210.07881501952 Delta-E= -0.003242648175 Rises=F Damp=T DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07881501952 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 8.08D-04 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=1.02D-02 DE=-3.24D-03 OVMax= 4.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 1.00D+00 2.16D+00 E= -2210.08233044138 Delta-E= -0.003515421857 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08233044138 IErMin= 3 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 8.08D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.801D+00 0.150D+01 0.297D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.797D+00 0.150D+01 0.301D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.42D-05 MaxDP=2.23D-03 DE=-3.52D-03 OVMax= 1.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.35D-05 CP: 1.00D+00 2.18D+00 4.73D-01 E= -2210.08246741343 Delta-E= -0.000136972047 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08246741343 IErMin= 4 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 2.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D+00 0.237D+00 0.151D+00 0.741D+00 Coeff: -0.129D+00 0.237D+00 0.151D+00 0.741D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=4.92D-04 DE=-1.37D-04 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 2.19D+00 4.93D-01 7.13D-01 E= -2210.08247104948 Delta-E= -0.000003636055 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08247104948 IErMin= 5 ErrMin= 5.95D-05 ErrMax= 5.95D-05 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.266D-01 0.723D-01 0.476D+00 0.441D+00 Coeff: -0.161D-01 0.266D-01 0.723D-01 0.476D+00 0.441D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.59D-04 DE=-3.64D-06 OVMax= 6.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.35D-06 CP: 1.00D+00 2.19D+00 4.99D-01 7.89D-01 6.60D-01 E= -2210.08247253404 Delta-E= -0.000001484560 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08247253404 IErMin= 6 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.253D-01 0.320D-01 0.252D+00 0.352D+00 0.377D+00 Coeff: 0.124D-01-0.253D-01 0.320D-01 0.252D+00 0.352D+00 0.377D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.38D-04 DE=-1.48D-06 OVMax= 2.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 2.19D+00 5.08D-01 8.03D-01 7.15D-01 CP: 5.30D-01 E= -2210.08247301307 Delta-E= -0.000000479028 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08247301307 IErMin= 7 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 5.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.236D-01 0.721D-02 0.705D-01 0.154D+00 0.250D+00 Coeff-Com: 0.530D+00 Coeff: 0.122D-01-0.236D-01 0.721D-02 0.705D-01 0.154D+00 0.250D+00 Coeff: 0.530D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.86D-05 DE=-4.79D-07 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 2.19D+00 5.14D-01 8.10D-01 7.05D-01 CP: 5.65D-01 7.90D-01 E= -2210.08247305328 Delta-E= -0.000000040211 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08247305328 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-02-0.124D-01 0.782D-03 0.159D-01 0.564D-01 0.120D+00 Coeff-Com: 0.346D+00 0.467D+00 Coeff: 0.651D-02-0.124D-01 0.782D-03 0.159D-01 0.564D-01 0.120D+00 Coeff: 0.346D+00 0.467D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.72D-07 MaxDP=2.11D-05 DE=-4.02D-08 OVMax= 5.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.71D-07 CP: 1.00D+00 2.19D+00 5.14D-01 8.12D-01 7.14D-01 CP: 5.74D-01 8.31D-01 7.87D-01 E= -2210.08247305899 Delta-E= -0.000000005709 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08247305899 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.349D-02-0.121D-02-0.499D-02 0.495D-02 0.270D-01 Coeff-Com: 0.117D+00 0.370D+00 0.489D+00 Coeff: 0.186D-02-0.349D-02-0.121D-02-0.499D-02 0.495D-02 0.270D-01 Coeff: 0.117D+00 0.370D+00 0.489D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=8.75D-06 DE=-5.71D-09 OVMax= 4.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 2.19D+00 5.13D-01 8.13D-01 7.20D-01 CP: 5.93D-01 8.48D-01 9.28D-01 6.81D-01 E= -2210.08247306151 Delta-E= -0.000000002521 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08247306151 IErMin=10 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04-0.189D-04-0.887D-03-0.643D-02-0.711D-02-0.496D-02 Coeff-Com: 0.169D-01 0.165D+00 0.339D+00 0.498D+00 Coeff: 0.363D-04-0.189D-04-0.887D-03-0.643D-02-0.711D-02-0.496D-02 Coeff: 0.169D-01 0.165D+00 0.339D+00 0.498D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=4.21D-06 DE=-2.52D-09 OVMax= 2.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 2.19D+00 5.14D-01 8.12D-01 7.23D-01 CP: 5.93D-01 8.73D-01 9.55D-01 7.51D-01 8.44D-01 E= -2210.08247306201 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08247306201 IErMin=11 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.878D-03-0.290D-03-0.331D-02-0.633D-02-0.101D-01 Coeff-Com: -0.186D-01 0.184D-01 0.125D+00 0.373D+00 0.521D+00 Coeff: -0.449D-03 0.878D-03-0.290D-03-0.331D-02-0.633D-02-0.101D-01 Coeff: -0.186D-01 0.184D-01 0.125D+00 0.373D+00 0.521D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.80D-06 DE=-4.97D-10 OVMax= 1.39D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 2.19D+00 5.14D-01 8.13D-01 7.23D-01 CP: 5.93D-01 8.86D-01 9.83D-01 7.99D-01 9.14D-01 CP: 6.86D-01 E= -2210.08247306210 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08247306210 IErMin=12 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 8.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03 0.766D-03-0.334D-04-0.122D-02-0.391D-02-0.721D-02 Coeff-Com: -0.208D-01-0.226D-01 0.255D-01 0.186D+00 0.410D+00 0.434D+00 Coeff: -0.398D-03 0.766D-03-0.334D-04-0.122D-02-0.391D-02-0.721D-02 Coeff: -0.208D-01-0.226D-01 0.255D-01 0.186D+00 0.410D+00 0.434D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=9.70D-07 DE=-9.46D-11 OVMax= 6.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 2.19D+00 5.14D-01 8.13D-01 7.23D-01 CP: 5.95D-01 8.87D-01 9.94D-01 8.23D-01 9.48D-01 CP: 7.82D-01 6.94D-01 E= -2210.08247306217 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08247306217 IErMin=13 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.338D-03 0.224D-04-0.252D-03-0.147D-02-0.293D-02 Coeff-Com: -0.102D-01-0.169D-01-0.359D-02 0.625D-01 0.182D+00 0.260D+00 Coeff-Com: 0.531D+00 Coeff: -0.177D-03 0.338D-03 0.224D-04-0.252D-03-0.147D-02-0.293D-02 Coeff: -0.102D-01-0.169D-01-0.359D-02 0.625D-01 0.182D+00 0.260D+00 Coeff: 0.531D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.61D-07 DE=-6.37D-11 OVMax= 2.57D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 2.19D+00 5.14D-01 8.13D-01 7.23D-01 CP: 5.95D-01 8.87D-01 9.99D-01 8.29D-01 9.68D-01 CP: 7.83D-01 7.42D-01 9.00D-01 E= -2210.08247306216 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.08247306217 IErMin=14 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-05 0.718D-05 0.308D-04 0.211D-03 0.161D-03-0.325D-04 Coeff-Com: -0.106D-02-0.518D-02-0.109D-01-0.139D-01 0.801D-02 0.546D-01 Coeff-Com: 0.424D+00 0.544D+00 Coeff: -0.464D-05 0.718D-05 0.308D-04 0.211D-03 0.161D-03-0.325D-04 Coeff: -0.106D-02-0.518D-02-0.109D-01-0.139D-01 0.801D-02 0.546D-01 Coeff: 0.424D+00 0.544D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.28D-07 DE= 3.64D-12 OVMax= 1.64D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 2.19D+00 5.14D-01 8.13D-01 7.23D-01 CP: 5.95D-01 8.88D-01 1.00D+00 8.33D-01 9.77D-01 CP: 7.97D-01 7.79D-01 1.07D+00 7.13D-01 E= -2210.08247306219 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2210.08247306219 IErMin=15 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.570D-04 0.195D-04 0.197D-03 0.377D-03 0.488D-03 Coeff-Com: 0.111D-02-0.499D-03-0.701D-02-0.222D-01-0.286D-01-0.106D-01 Coeff-Com: 0.215D+00 0.397D+00 0.454D+00 Coeff: 0.291D-04-0.570D-04 0.195D-04 0.197D-03 0.377D-03 0.488D-03 Coeff: 0.111D-02-0.499D-03-0.701D-02-0.222D-01-0.286D-01-0.106D-01 Coeff: 0.215D+00 0.397D+00 0.454D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=8.27D-08 DE=-2.46D-11 OVMax= 5.38D-07 SCF Done: E(RB+HF-LYP) = -2210.08247306 A.U. after 15 cycles Convg = 0.4555D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521056952520D+03 PE=-1.266581204073D+04 EE= 5.293661573368D+03 Leave Link 502 at Wed Jul 30 16:42:47 2008, MaxMem= 1009254400 cpu: 2323.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6712 LenP2D= 26017. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 16:43:08 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 16:43:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 16:45:56 2008, MaxMem= 1009254400 cpu: 573.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.02705171D-03-4.48922143D-02-3.95765653D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000243898 -0.000151870 -0.000225503 2 29 -0.000204816 -0.000204987 -0.000246772 3 29 -0.000235126 0.000399356 -0.000156517 4 29 -0.000077164 0.000092756 -0.000031709 5 29 0.000162055 0.000087552 -0.000077501 6 29 0.000266236 -0.000109834 0.000210231 7 29 -0.000225275 -0.000153278 0.000420163 8 29 0.000399249 0.000053471 -0.000131580 9 29 -0.000289000 0.000048091 -0.000096712 10 29 0.000307013 -0.000116146 0.000357332 11 7 0.000239754 -0.000085492 0.000050847 12 6 0.000045583 0.000109521 -0.000041653 13 6 -0.000170304 0.000159433 -0.000055656 14 6 0.000010413 -0.000018055 0.000052696 15 1 -0.000010756 -0.000008149 0.000010317 16 6 0.000059623 0.000006160 0.000034073 17 1 0.000030550 -0.000070703 -0.000050112 18 6 -0.000071602 0.000016280 -0.000061792 19 1 -0.000003891 -0.000020646 0.000019263 20 1 0.000012105 -0.000022138 -0.000003808 21 1 -0.000000750 -0.000011321 0.000024395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420163 RMS 0.000160848 Leave Link 716 at Wed Jul 30 16:46:07 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197894 RMS 0.000050998 Search for a local minimum. Step number 108 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108 Trust test= 7.58D-01 RLast= 2.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00079 0.00162 0.00216 0.00278 Eigenvalues --- 0.00615 0.00784 0.00870 0.00893 0.01090 Eigenvalues --- 0.01373 0.01881 0.02059 0.02066 0.02106 Eigenvalues --- 0.02123 0.02142 0.02184 0.02220 0.02360 Eigenvalues --- 0.02646 0.02977 0.03134 0.03717 0.03998 Eigenvalues --- 0.05173 0.05934 0.06732 0.07559 0.07923 Eigenvalues --- 0.08987 0.09103 0.09610 0.09889 0.10976 Eigenvalues --- 0.11426 0.11603 0.13545 0.16001 0.16006 Eigenvalues --- 0.16020 0.16136 0.17043 0.22031 0.22474 Eigenvalues --- 0.24516 0.33180 0.33628 0.33960 0.33972 Eigenvalues --- 0.36406 0.41096 0.43906 0.45423 0.45933 Eigenvalues --- 0.54590 0.620611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.10723898D-05. Quartic linear search produced a step of -0.09991. Iteration 1 RMS(Cart)= 0.04745167 RMS(Int)= 0.00173339 Iteration 2 RMS(Cart)= 0.00143644 RMS(Int)= 0.00006317 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00006316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71519 0.00006 0.00002 -0.00044 -0.00036 4.71483 R2 4.98354 0.00014 0.00076 -0.00395 -0.00314 4.98040 R3 7.28658 0.00005 0.00267 -0.02458 -0.02190 7.26468 R4 4.76065 0.00000 -0.00021 0.00435 0.00415 4.76479 R5 3.86831 0.00001 0.00004 0.00033 0.00037 3.86868 R6 7.53225 -0.00008 -0.00284 0.02730 0.02442 7.55667 R7 4.65162 -0.00010 -0.00010 -0.00095 -0.00099 4.65063 R8 5.19920 -0.00012 -0.00461 0.04568 0.04104 5.24024 R9 4.70741 0.00004 0.00111 -0.01457 -0.01342 4.69398 R10 4.72450 -0.00010 0.00043 -0.00547 -0.00508 4.71942 R11 4.84146 -0.00011 -0.00054 0.00460 0.00405 4.84551 R12 4.82223 -0.00013 0.00061 -0.01056 -0.00997 4.81226 R13 4.71551 -0.00011 -0.00040 0.00350 0.00315 4.71866 R14 4.65051 0.00000 0.00008 0.00027 0.00037 4.65087 R15 4.69534 -0.00007 0.00015 -0.00378 -0.00362 4.69172 R16 4.84388 0.00014 0.00003 0.00230 0.00233 4.84621 R17 4.76463 0.00009 -0.00034 0.00424 0.00384 4.76847 R18 4.81413 -0.00005 -0.00003 0.00258 0.00256 4.81668 R19 4.96035 -0.00010 0.00071 -0.01422 -0.01355 4.94681 R20 4.57580 0.00006 -0.00041 0.00387 0.00339 4.57919 R21 4.63968 -0.00003 0.00050 -0.00648 -0.00595 4.63373 R22 4.68917 0.00008 -0.00016 0.00546 0.00534 4.69451 R23 4.72738 -0.00013 0.00097 -0.01605 -0.01512 4.71226 R24 4.75569 0.00003 -0.00093 0.01146 0.01050 4.76619 R25 4.85189 0.00011 0.00049 0.00023 0.00073 4.85262 R26 2.57279 0.00006 0.00000 0.00008 0.00008 2.57287 R27 2.57302 0.00008 0.00001 -0.00010 -0.00009 2.57293 R28 2.65259 -0.00004 0.00001 -0.00032 -0.00030 2.65229 R29 2.05193 -0.00001 0.00001 -0.00012 -0.00011 2.05182 R30 2.65233 -0.00003 -0.00001 0.00011 0.00010 2.65243 R31 2.05179 0.00000 0.00001 -0.00012 -0.00011 2.05168 R32 2.66055 0.00002 0.00001 0.00003 0.00004 2.66059 R33 2.05123 -0.00002 -0.00001 0.00009 0.00008 2.05131 R34 2.66073 -0.00003 -0.00001 0.00005 0.00004 2.66076 R35 2.05113 0.00001 0.00001 -0.00009 -0.00008 2.05105 R36 2.05321 -0.00003 0.00000 -0.00002 -0.00002 2.05318 A1 1.38248 -0.00001 -0.00036 0.00369 0.00332 1.38580 A2 2.63656 0.00008 -0.00158 0.02484 0.02342 2.65998 A3 1.03751 -0.00002 -0.00025 0.00047 0.00018 1.03769 A4 2.33960 0.00002 0.00044 -0.00359 -0.00347 2.33613 A5 2.21425 -0.00004 0.00167 -0.02369 -0.02230 2.19196 A6 2.60141 -0.00007 0.00136 -0.02166 -0.02047 2.58094 A7 1.37085 -0.00001 0.00048 -0.00519 -0.00472 1.36613 A8 1.01334 0.00003 0.00056 -0.00441 -0.00386 1.00948 A9 1.76236 0.00001 -0.00033 0.00424 0.00390 1.76626 A10 1.62492 0.00004 0.00066 -0.00641 -0.00576 1.61916 A11 1.45114 0.00003 0.00040 -0.00410 -0.00369 1.44745 A12 1.07336 0.00005 0.00007 0.00044 0.00054 1.07390 A13 1.68267 0.00008 -0.00010 0.00419 0.00410 1.68677 A14 2.24912 -0.00001 -0.00091 0.00793 0.00700 2.25612 A15 2.01611 0.00001 0.00049 -0.00488 -0.00440 2.01171 A16 1.74524 -0.00003 0.00030 -0.00371 -0.00340 1.74184 A17 1.07626 0.00001 0.00011 -0.00040 -0.00026 1.07601 A18 1.43039 0.00002 -0.00041 0.00520 0.00478 1.43517 A19 2.63836 0.00004 0.00039 -0.00356 -0.00319 2.63517 A20 1.95759 0.00000 0.00053 -0.00527 -0.00473 1.95286 A21 2.05631 -0.00002 -0.00031 0.00181 0.00147 2.05778 A22 1.68844 -0.00001 -0.00058 0.00525 0.00465 1.69309 A23 1.97171 0.00002 -0.00019 0.00255 0.00234 1.97406 A24 2.10245 -0.00002 -0.00003 0.00035 0.00030 2.10275 A25 2.21285 0.00000 0.00058 -0.00654 -0.00595 2.20690 A26 1.75349 -0.00004 -0.00010 -0.00149 -0.00161 1.75188 A27 1.46838 0.00000 0.00052 -0.00651 -0.00600 1.46239 A28 1.10456 -0.00001 -0.00020 0.00085 0.00062 1.10518 A29 2.72470 0.00000 0.00057 -0.00498 -0.00445 2.72025 A30 2.05821 -0.00001 -0.00002 0.00138 0.00138 2.05959 A31 2.03644 0.00001 -0.00010 0.00371 0.00362 2.04006 A32 1.70700 0.00001 0.00018 -0.00077 -0.00058 1.70642 A33 2.04347 -0.00004 0.00046 -0.00509 -0.00462 2.03885 A34 1.75767 -0.00002 -0.00024 0.00196 0.00173 1.75940 A35 1.67062 0.00003 -0.00044 0.00632 0.00589 1.67651 A36 1.71563 -0.00001 0.00011 -0.00167 -0.00158 1.71405 A37 1.07840 0.00000 -0.00029 0.00184 0.00152 1.07991 A38 1.43317 0.00001 -0.00025 0.00218 0.00191 1.43508 A39 2.09300 0.00001 -0.00036 0.00412 0.00376 2.09675 A40 2.47871 0.00005 -0.00014 0.00357 0.00345 2.48216 A41 2.02822 -0.00001 -0.00058 0.00650 0.00594 2.03416 A42 2.00837 0.00006 -0.00024 0.00585 0.00562 2.01399 A43 1.69787 0.00001 -0.00056 0.00765 0.00712 1.70499 A44 2.02726 0.00000 0.00041 -0.00343 -0.00302 2.02423 A45 2.56195 -0.00010 -0.00073 0.00406 0.00326 2.56521 A46 2.02009 -0.00005 0.00013 -0.00264 -0.00254 2.01755 A47 2.05517 -0.00007 0.00042 -0.00776 -0.00735 2.04782 A48 1.70483 -0.00005 0.00031 -0.00595 -0.00565 1.69918 A49 2.10836 -0.00016 -0.00003 -0.00225 -0.00228 2.10609 A50 2.10076 0.00020 0.00002 0.00259 0.00261 2.10337 A51 2.07396 -0.00004 0.00001 -0.00028 -0.00028 2.07368 A52 2.13333 0.00000 -0.00002 0.00041 0.00039 2.13371 A53 2.03057 -0.00002 0.00000 -0.00014 -0.00014 2.03043 A54 2.11929 0.00002 0.00002 -0.00027 -0.00025 2.11904 A55 2.13342 0.00000 0.00001 -0.00005 -0.00004 2.13338 A56 2.02999 0.00005 0.00001 0.00019 0.00021 2.03019 A57 2.11978 -0.00005 -0.00002 -0.00015 -0.00017 2.11960 A58 2.07534 0.00003 0.00001 -0.00009 -0.00007 2.07526 A59 2.09057 -0.00003 -0.00001 0.00010 0.00009 2.09065 A60 2.11728 0.00000 0.00000 -0.00001 -0.00001 2.11727 A61 2.07527 0.00003 -0.00001 0.00021 0.00020 2.07547 A62 2.09052 -0.00002 0.00002 -0.00027 -0.00025 2.09027 A63 2.11740 -0.00002 -0.00001 0.00006 0.00005 2.11745 A64 2.07506 -0.00002 0.00001 -0.00020 -0.00019 2.07487 A65 2.10403 0.00002 0.00001 -0.00003 -0.00002 2.10401 A66 2.10410 0.00000 -0.00002 0.00023 0.00021 2.10431 D1 -0.91107 0.00005 -0.00039 0.00683 0.00646 -0.90462 D2 0.33906 0.00004 0.00003 0.00183 0.00185 0.34091 D3 2.63926 -0.00003 -0.00015 0.00017 -0.00001 2.63925 D4 -2.39379 -0.00004 0.00026 -0.00483 -0.00461 -2.39841 D5 0.27258 0.00001 -0.00120 0.01677 0.01551 0.28810 D6 -0.98866 -0.00001 -0.00085 0.00741 0.00654 -0.98211 D7 -2.25017 0.00012 -0.00310 0.04864 0.04562 -2.20456 D8 2.77177 0.00010 -0.00275 0.03928 0.03665 2.80842 D9 -0.64718 -0.00003 0.00020 -0.00386 -0.00366 -0.65084 D10 0.39995 -0.00003 0.00015 -0.00344 -0.00329 0.39666 D11 2.25167 0.00006 -0.00098 0.01547 0.01419 2.26586 D12 -2.98439 0.00006 -0.00103 0.01590 0.01455 -2.96984 D13 1.43327 0.00000 0.00004 -0.00014 -0.00010 1.43316 D14 0.11191 0.00001 0.00087 -0.00925 -0.00845 0.10346 D15 -2.65365 -0.00003 0.00120 -0.01689 -0.01550 -2.66915 D16 2.30818 -0.00001 0.00203 -0.02599 -0.02385 2.28433 D17 -2.63564 0.00006 0.00878 0.09727 0.10605 -2.52959 D18 0.48994 0.00009 0.00875 0.10213 0.11089 0.60082 D19 1.92529 -0.00007 0.01035 0.06976 0.08003 2.00533 D20 -1.23232 -0.00003 0.01032 0.07462 0.08487 -1.14744 D21 1.01577 -0.00007 0.00976 0.07913 0.08918 1.10496 D22 -2.14184 -0.00003 0.00974 0.08400 0.09402 -2.04781 D23 0.11436 0.00004 0.00812 0.10607 0.11398 0.22834 D24 -3.04325 0.00008 0.00810 0.11094 0.11882 -2.92443 D25 -0.51104 -0.00008 -0.00125 0.01073 0.00948 -0.50156 D26 0.49012 -0.00005 -0.00100 0.00834 0.00731 0.49743 D27 0.22069 0.00007 0.00091 -0.00689 -0.00599 0.21471 D28 -0.99122 0.00005 0.00085 -0.00711 -0.00621 -0.99742 D29 0.01668 -0.00002 0.00112 -0.01135 -0.01023 0.00645 D30 -1.00900 -0.00006 0.00074 -0.00858 -0.00784 -1.01683 D31 1.53876 -0.00005 -0.00031 0.00111 0.00078 1.53954 D32 0.27194 0.00004 -0.00137 0.01537 0.01406 0.28600 D33 -0.80317 -0.00002 0.00006 -0.00129 -0.00123 -0.80440 D34 0.20371 -0.00003 -0.00028 0.00228 0.00200 0.20571 D35 0.25799 0.00003 -0.00005 0.00219 0.00213 0.26013 D36 1.26488 0.00003 -0.00038 0.00575 0.00536 1.27024 D37 1.78265 0.00004 0.00134 -0.01401 -0.01267 1.76998 D38 0.61535 0.00003 0.00111 -0.01147 -0.01036 0.60498 D39 1.13580 0.00000 0.00060 -0.00646 -0.00587 1.12993 D40 -0.03151 0.00000 0.00037 -0.00391 -0.00356 -0.03507 D41 -2.03010 0.00002 0.00055 -0.00629 -0.00576 -2.03587 D42 0.08076 0.00009 0.00068 -0.00381 -0.00310 0.07767 D43 -1.29807 0.00000 -0.00003 -0.00046 -0.00051 -1.29859 D44 0.81280 0.00007 0.00009 0.00202 0.00215 0.81495 D45 -0.24702 -0.00003 -0.00003 -0.00133 -0.00135 -0.24837 D46 -1.45889 -0.00001 -0.00041 0.00377 0.00335 -1.45554 D47 0.64697 -0.00005 0.00010 -0.00349 -0.00337 0.64360 D48 -0.56490 -0.00003 -0.00028 0.00161 0.00133 -0.56357 D49 0.56330 -0.00002 -0.00038 0.00350 0.00312 0.56641 D50 -0.62654 -0.00002 -0.00002 0.00036 0.00035 -0.62619 D51 -0.25487 -0.00003 0.00006 -0.00225 -0.00218 -0.25705 D52 -1.44470 -0.00002 0.00042 -0.00538 -0.00495 -1.44966 D53 -1.11872 -0.00008 -0.00002 -0.00697 -0.00693 -1.12565 D54 0.15585 -0.00008 -0.00047 0.00210 0.00164 0.15749 D55 -0.41575 -0.00001 0.00102 -0.01584 -0.01477 -0.43052 D56 0.85882 -0.00001 0.00057 -0.00677 -0.00620 0.85262 D57 1.95964 -0.00001 -0.00128 0.01319 0.01191 1.97154 D58 1.25268 0.00001 -0.00084 0.00893 0.00809 1.26076 D59 0.73367 0.00002 -0.00010 0.00169 0.00159 0.73526 D60 0.02672 0.00004 0.00035 -0.00258 -0.00224 0.02448 D61 0.25064 0.00003 0.00005 0.00115 0.00118 0.25182 D62 1.31349 -0.00003 0.00033 -0.00473 -0.00442 1.30908 D63 -0.88144 0.00005 -0.00035 0.00749 0.00714 -0.87430 D64 0.18142 0.00000 -0.00007 0.00161 0.00154 0.18296 D65 -0.99780 -0.00002 -0.00081 0.00606 0.00525 -0.99255 D66 -0.17756 -0.00002 -0.00088 0.00717 0.00627 -0.17130 D67 0.06265 -0.00002 -0.00015 -0.00053 -0.00068 0.06196 D68 0.88288 -0.00002 -0.00022 0.00058 0.00033 0.88322 D69 2.38023 0.00005 0.00067 -0.00555 -0.00491 2.37532 D70 0.58156 0.00010 -0.00023 0.00387 0.00360 0.58517 D71 0.59630 0.00003 0.00067 -0.00523 -0.00456 0.59175 D72 -1.20237 0.00007 -0.00024 0.00419 0.00395 -1.19841 D73 -0.59776 0.00000 -0.00071 0.00821 0.00751 -0.59025 D74 0.63644 0.00003 -0.00057 0.00819 0.00760 0.64405 D75 -1.46992 -0.00001 -0.00086 0.00961 0.00876 -1.46115 D76 -0.23571 0.00002 -0.00073 0.00959 0.00885 -0.22686 D77 -0.87811 0.00003 0.00060 -0.00549 -0.00494 -0.88305 D78 0.16346 0.00004 -0.00007 0.00243 0.00236 0.16581 D79 0.22972 0.00000 0.00057 -0.00702 -0.00651 0.22321 D80 1.27129 0.00001 -0.00010 0.00090 0.00078 1.27207 D81 1.29491 -0.00001 0.00067 -0.00648 -0.00580 1.28911 D82 0.21518 -0.00005 0.00045 -0.00624 -0.00580 0.20938 D83 0.23448 -0.00001 0.00071 -0.00919 -0.00848 0.22601 D84 -0.84525 -0.00006 0.00048 -0.00895 -0.00848 -0.85373 D85 -0.59560 -0.00006 -0.00021 -0.00048 -0.00070 -0.59630 D86 0.61060 -0.00005 -0.00079 0.00742 0.00668 0.61727 D87 -1.43338 -0.00001 0.00002 -0.00075 -0.00074 -1.43413 D88 -0.22719 0.00000 -0.00056 0.00714 0.00664 -0.22055 D89 -2.10904 0.00011 0.00104 -0.00699 -0.00596 -2.11500 D90 0.11562 0.00002 0.00007 0.00096 0.00102 0.11664 D91 -1.40140 0.00012 0.00080 -0.00481 -0.00403 -1.40543 D92 0.82326 0.00004 -0.00017 0.00314 0.00295 0.82622 D93 0.44784 -0.00007 0.00070 -0.00950 -0.00886 0.43898 D94 -0.27822 -0.00001 -0.00078 0.00718 0.00645 -0.27177 D95 -0.41458 -0.00007 0.00150 -0.01845 -0.01705 -0.43163 D96 -1.14064 -0.00002 0.00003 -0.00177 -0.00174 -1.14238 D97 3.12614 0.00002 -0.00010 0.00526 0.00515 3.13129 D98 -0.01546 0.00003 -0.00012 0.00572 0.00559 -0.00986 D99 0.00033 -0.00001 -0.00008 0.00044 0.00036 0.00069 D100 -3.14127 -0.00001 -0.00010 0.00090 0.00081 -3.14046 D101 -3.12621 -0.00001 0.00012 -0.00569 -0.00557 -3.13178 D102 0.01801 -0.00006 -0.00012 -0.00444 -0.00456 0.01345 D103 -0.00032 0.00002 0.00010 -0.00094 -0.00084 -0.00116 D104 -3.13929 -0.00003 -0.00014 0.00031 0.00017 -3.13912 D105 -0.00059 0.00001 0.00003 0.00021 0.00025 -0.00035 D106 3.14068 0.00001 0.00004 0.00016 0.00019 3.14087 D107 3.14101 0.00001 0.00005 -0.00027 -0.00022 3.14079 D108 -0.00090 0.00001 0.00005 -0.00033 -0.00027 -0.00118 D109 0.00057 -0.00002 -0.00006 0.00076 0.00069 0.00127 D110 -3.14010 -0.00003 -0.00011 0.00089 0.00078 -3.13932 D111 3.13941 0.00003 0.00018 -0.00055 -0.00037 3.13904 D112 -0.00126 0.00002 0.00014 -0.00042 -0.00028 -0.00154 D113 0.00082 -0.00001 0.00000 -0.00038 -0.00039 0.00044 D114 -3.14158 0.00001 0.00004 -0.00064 -0.00060 3.14101 D115 -3.14044 -0.00001 0.00000 -0.00033 -0.00033 -3.14077 D116 0.00034 0.00001 0.00004 -0.00059 -0.00055 -0.00021 D117 -0.00082 0.00002 0.00002 -0.00008 -0.00006 -0.00088 D118 3.14159 0.00000 -0.00003 0.00018 0.00015 -3.14144 D119 3.13984 0.00002 0.00006 -0.00021 -0.00015 3.13969 D120 -0.00094 0.00000 0.00002 0.00005 0.00007 -0.00088 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.218841 0.001800 NO RMS Displacement 0.047713 0.001200 NO Predicted change in Energy=-1.725436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 16:46:20 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.418105 -0.474645 -0.059223 2 29 0 -0.661154 0.598956 6.440717 3 29 0 1.889794 -1.278792 3.999966 4 29 0 -1.626753 1.093353 4.231702 5 29 0 -0.587857 -1.137248 4.279735 6 29 0 0.359605 -1.848182 2.022818 7 29 0 -1.094341 0.090358 2.023853 8 29 0 -0.051296 2.273328 2.587846 9 29 0 1.451084 0.346555 2.089299 10 29 0 0.875599 0.942978 4.519768 11 7 0 0.196723 -0.232658 -2.079999 12 6 0 1.014465 0.607166 -2.772595 13 6 0 -0.763914 -0.919741 -2.757405 14 6 0 0.900138 0.788897 -4.159606 15 1 0 1.766566 1.133736 -2.192961 16 6 0 -0.939922 -0.790227 -4.143895 17 1 0 -1.394524 -1.575833 -2.165267 18 6 0 -0.093723 0.078407 -4.859386 19 1 0 1.573281 1.469396 -4.671584 20 1 0 -1.720250 -1.355816 -4.643118 21 1 0 -0.206316 0.199209 -5.933260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.675824 0.000000 3 Cu 4.391985 3.998816 0.000000 4 Cu 5.005207 2.461007 4.248161 0.000000 5 Cu 4.503061 2.773016 2.497410 2.461137 0.000000 6 Cu 2.494979 5.152500 2.564136 4.180600 2.548879 7 Cu 2.635512 4.467103 3.832056 2.482752 2.617738 8 Cu 3.844303 4.245004 4.287128 2.564501 3.844791 9 Cu 2.521421 4.843562 2.546540 3.823700 3.340204 10 Cu 4.815196 2.483950 2.497007 2.523363 2.554733 11 N 2.047218 8.604076 6.397410 6.702308 6.471481 12 C 2.981333 9.364448 7.084534 7.501506 7.439474 13 C 2.979172 9.323221 7.268641 7.324251 7.042702 14 C 4.317642 10.716368 8.475456 8.768804 8.783316 15 H 2.993004 8.984442 6.647391 7.265847 7.252342 16 C 4.316060 10.679023 8.635303 8.612214 8.438123 17 H 2.988922 8.906766 6.991786 6.935394 6.510078 18 C 4.858951 11.326309 9.179567 9.275138 9.232851 19 H 5.136886 11.368095 9.102115 9.468375 9.570331 20 H 5.134308 11.304610 9.367029 9.207041 8.997077 21 H 5.945443 12.388784 10.259003 10.302601 10.307132 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423200 0.000000 8 Cu 4.180304 2.484228 0.000000 9 Cu 2.452063 2.559123 2.493621 0.000000 10 Cu 3.780421 3.291993 2.522159 2.567894 0.000000 11 N 4.412432 4.314253 5.303796 4.392260 6.737946 12 C 5.427114 5.264985 5.713692 4.888412 7.301412 13 C 4.997483 4.897950 6.266995 5.477249 7.688626 14 C 6.743050 6.534605 6.974014 6.288721 8.680776 15 H 5.352024 5.201436 5.240172 4.365424 6.774285 16 C 6.390336 6.232206 7.449252 6.772141 9.019932 17 H 4.548758 4.518299 6.261979 5.467576 7.495836 18 C 7.161145 6.955599 7.764068 7.123381 9.468664 19 H 7.569303 7.338040 7.482305 6.854578 9.232813 20 H 7.000209 6.850670 8.260928 7.634190 9.797008 21 H 8.234759 8.007252 8.771274 8.193298 10.535157 11 12 13 14 15 11 N 0.000000 12 C 1.361505 0.000000 13 C 1.361538 2.343994 0.000000 14 C 2.421391 1.403529 2.766709 0.000000 15 H 2.084274 1.085775 3.307369 2.176535 0.000000 16 C 2.421263 2.766369 1.403605 2.424810 3.851344 17 H 2.084096 3.307198 1.085704 3.851598 4.163534 18 C 2.811782 2.421232 2.421525 1.407923 3.418218 19 H 3.392376 2.159138 3.851563 1.085506 2.508705 20 H 3.392027 3.851081 2.158855 3.420528 4.935486 21 H 3.898278 3.412703 3.413066 2.172055 4.330755 16 17 18 19 20 16 C 0.000000 17 H 2.176880 0.000000 18 C 1.408015 3.418607 0.000000 19 H 3.420605 4.935880 2.179225 0.000000 20 H 1.085369 2.508835 2.179303 4.339352 0.000000 21 H 2.172323 4.331326 1.086497 2.524315 2.524790 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3035864 0.0875081 0.0819654 Leave Link 202 at Wed Jul 30 16:46:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.5984675747 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 16:46:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26021. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 297 297 297 297. Leave Link 302 at Wed Jul 30 16:47:00 2008, MaxMem= 1009254400 cpu: 28.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 16:47:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.19105593842 Leave Link 401 at Wed Jul 30 16:47:36 2008, MaxMem= 1009254400 cpu: 50.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07425639745 DIIS: error= 5.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07425639745 IErMin= 1 ErrMin= 5.43D-03 ErrMax= 5.43D-03 EMaxC= 1.00D-01 BMatC= 3.28D-03 BMatP= 3.28D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-03 MaxDP=2.19D-02 OVMax= 2.54D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.10D-04 CP: 1.00D+00 E= -2210.07811353428 Delta-E= -0.003857136827 Rises=F Damp=T DIIS: error= 3.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07811353428 IErMin= 2 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 9.38D-04 BMatP= 3.28D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.27D-04 MaxDP=1.18D-02 DE=-3.86D-03 OVMax= 5.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-04 CP: 9.99D-01 2.17D+00 E= -2210.08223961583 Delta-E= -0.004126081551 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08223961583 IErMin= 3 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.802D+00 0.151D+01 0.292D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.798D+00 0.150D+01 0.295D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=3.49D-03 DE=-4.13D-03 OVMax= 3.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.61D-05 CP: 1.00D+00 2.19D+00 4.55D-01 E= -2210.08246513509 Delta-E= -0.000225519260 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08246513509 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.201D+00 0.373D+00 0.156D+00 0.673D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D+00 0.372D+00 0.156D+00 0.673D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=6.89D-04 DE=-2.26D-04 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 2.20D+00 4.51D-01 6.89D-01 E= -2210.08247039448 Delta-E= -0.000005259388 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08247039448 IErMin= 5 ErrMin= 8.41D-05 ErrMax= 8.41D-05 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.685D-01 0.737D-01 0.470D+00 0.426D+00 Coeff: -0.387D-01 0.685D-01 0.737D-01 0.470D+00 0.426D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.22D-04 DE=-5.26D-06 OVMax= 8.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 2.20D+00 4.52D-01 7.72D-01 6.46D-01 E= -2210.08247345106 Delta-E= -0.000003056583 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08247345106 IErMin= 6 ErrMin= 4.04D-05 ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 9.04D-07 BMatP= 3.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.257D-01 0.284D-01 0.237D+00 0.334D+00 0.414D+00 Coeff: 0.125D-01-0.257D-01 0.284D-01 0.237D+00 0.334D+00 0.414D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=1.48D-04 DE=-3.06D-06 OVMax= 3.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 2.20D+00 4.68D-01 7.79D-01 6.78D-01 CP: 5.72D-01 E= -2210.08247425707 Delta-E= -0.000000806008 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08247425707 IErMin= 7 ErrMin= 9.87D-06 ErrMax= 9.87D-06 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 9.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.260D-01 0.811D-02 0.834D-01 0.157D+00 0.273D+00 Coeff-Com: 0.491D+00 Coeff: 0.133D-01-0.260D-01 0.811D-02 0.834D-01 0.157D+00 0.273D+00 Coeff: 0.491D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.95D-05 DE=-8.06D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 2.20D+00 4.73D-01 7.90D-01 6.68D-01 CP: 5.98D-01 7.45D-01 E= -2210.08247432221 Delta-E= -0.000000065141 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08247432221 IErMin= 8 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-02-0.132D-01 0.649D-03 0.195D-01 0.501D-01 0.110D+00 Coeff-Com: 0.326D+00 0.499D+00 Coeff: 0.685D-02-0.132D-01 0.649D-03 0.195D-01 0.501D-01 0.110D+00 Coeff: 0.326D+00 0.499D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.25D-05 DE=-6.51D-08 OVMax= 8.17D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 2.20D+00 4.73D-01 7.91D-01 6.81D-01 CP: 6.07D-01 7.42D-01 7.04D-01 E= -2210.08247433494 Delta-E= -0.000000012731 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08247433494 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.475D-02-0.109D-02-0.565D-03 0.757D-02 0.294D-01 Coeff-Com: 0.146D+00 0.362D+00 0.459D+00 Coeff: 0.251D-02-0.475D-02-0.109D-02-0.565D-03 0.757D-02 0.294D-01 Coeff: 0.146D+00 0.362D+00 0.459D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=1.06D-05 DE=-1.27D-08 OVMax= 4.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 2.20D+00 4.72D-01 7.91D-01 6.85D-01 CP: 6.17D-01 7.66D-01 7.83D-01 7.84D-01 E= -2210.08247433758 Delta-E= -0.000000002644 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08247433758 IErMin=10 ErrMin= 8.80D-07 ErrMax= 8.80D-07 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.582D-03-0.982D-03-0.503D-02-0.521D-02-0.317D-02 Coeff-Com: 0.344D-01 0.163D+00 0.324D+00 0.493D+00 Coeff: 0.331D-03-0.582D-03-0.982D-03-0.503D-02-0.521D-02-0.317D-02 Coeff: 0.344D-01 0.163D+00 0.324D+00 0.493D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=5.91D-06 DE=-2.64D-09 OVMax= 2.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 2.20D+00 4.72D-01 7.91D-01 6.85D-01 CP: 6.20D-01 7.92D-01 8.18D-01 7.91D-01 8.24D-01 E= -2210.08247433816 Delta-E= -0.000000000576 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08247433816 IErMin=11 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.731D-03-0.358D-03-0.321D-02-0.565D-02-0.955D-02 Coeff-Com: -0.797D-02 0.273D-01 0.103D+00 0.320D+00 0.576D+00 Coeff: -0.368D-03 0.731D-03-0.358D-03-0.321D-02-0.565D-02-0.955D-02 Coeff: -0.797D-02 0.273D-01 0.103D+00 0.320D+00 0.576D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.64D-06 DE=-5.76D-10 OVMax= 1.68D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.24D-08 CP: 1.00D+00 2.20D+00 4.72D-01 7.91D-01 6.86D-01 CP: 6.21D-01 7.97D-01 8.46D-01 8.35D-01 9.42D-01 CP: 6.69D-01 E= -2210.08247433833 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08247433833 IErMin=12 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-03 0.769D-03-0.696D-04-0.141D-02-0.333D-02-0.712D-02 Coeff-Com: -0.167D-01-0.182D-01 0.169D-01 0.133D+00 0.461D+00 0.435D+00 Coeff: -0.397D-03 0.769D-03-0.696D-04-0.141D-02-0.333D-02-0.712D-02 Coeff: -0.167D-01-0.182D-01 0.169D-01 0.133D+00 0.461D+00 0.435D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.03D-08 MaxDP=1.12D-06 DE=-1.76D-10 OVMax= 7.96D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 2.20D+00 4.72D-01 7.92D-01 6.86D-01 CP: 6.22D-01 8.01D-01 8.52D-01 8.53D-01 9.67D-01 CP: 8.63D-01 6.45D-01 E= -2210.08247433839 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08247433839 IErMin=13 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 7.55D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.426D-03 0.141D-04-0.449D-03-0.146D-02-0.347D-02 Coeff-Com: -0.996D-02-0.176D-01-0.620D-02 0.384D-01 0.251D+00 0.325D+00 Coeff-Com: 0.425D+00 Coeff: -0.222D-03 0.426D-03 0.141D-04-0.449D-03-0.146D-02-0.347D-02 Coeff: -0.996D-02-0.176D-01-0.620D-02 0.384D-01 0.251D+00 0.325D+00 Coeff: 0.425D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=4.38D-07 DE=-5.28D-11 OVMax= 2.83D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 2.20D+00 4.72D-01 7.92D-01 6.86D-01 CP: 6.22D-01 8.00D-01 8.54D-01 8.66D-01 9.75D-01 CP: 8.68D-01 7.09D-01 7.64D-01 E= -2210.08247433833 Delta-E= 0.000000000061 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2210.08247433839 IErMin=14 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 7.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-04 0.556D-04 0.262D-04 0.114D-03-0.194D-05-0.375D-03 Coeff-Com: -0.183D-02-0.547D-02-0.712D-02-0.110D-01 0.296D-01 0.969D-01 Coeff-Com: 0.287D+00 0.612D+00 Coeff: -0.297D-04 0.556D-04 0.262D-04 0.114D-03-0.194D-05-0.375D-03 Coeff: -0.183D-02-0.547D-02-0.712D-02-0.110D-01 0.296D-01 0.969D-01 Coeff: 0.287D+00 0.612D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.45D-07 DE= 6.09D-11 OVMax= 1.95D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.87D-09 CP: 1.00D+00 2.20D+00 4.72D-01 7.92D-01 6.86D-01 CP: 6.22D-01 8.00D-01 8.54D-01 8.70D-01 9.88D-01 CP: 8.86D-01 7.26D-01 8.95D-01 8.28D-01 E= -2210.08247433829 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2210.08247433839 IErMin=15 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.438D-04 0.162D-04 0.171D-03 0.280D-03 0.400D-03 Coeff-Com: 0.580D-03-0.365D-03-0.437D-02-0.151D-01-0.322D-01-0.187D-03 Coeff-Com: 0.117D+00 0.448D+00 0.486D+00 Coeff: 0.222D-04-0.438D-04 0.162D-04 0.171D-03 0.280D-03 0.400D-03 Coeff: 0.580D-03-0.365D-03-0.437D-02-0.151D-01-0.322D-01-0.187D-03 Coeff: 0.117D+00 0.448D+00 0.486D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=1.29D-07 DE= 3.46D-11 OVMax= 8.45D-07 SCF Done: E(RB+HF-LYP) = -2210.08247434 A.U. after 15 cycles Convg = 0.6525D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521057296975D+03 PE=-1.266698252206D+04 EE= 5.294244283173D+03 Leave Link 502 at Wed Jul 30 16:57:24 2008, MaxMem= 1009254400 cpu: 2285.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6714 LenP2D= 26021. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 16:57:48 2008, MaxMem= 1009254400 cpu: 40.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 16:57:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 17:00:33 2008, MaxMem= 1009254400 cpu: 568.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.42490500D-03-4.05262144D-02-3.95649642D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000155464 -0.000194271 -0.000208598 2 29 -0.000271951 -0.000333730 -0.000126061 3 29 -0.000170233 0.000298735 -0.000080888 4 29 0.000064714 0.000131605 0.000062155 5 29 0.000062840 0.000131561 0.000059555 6 29 0.000154548 -0.000134983 0.000034863 7 29 -0.000213096 -0.000095619 0.000299441 8 29 0.000308141 0.000085813 0.000021024 9 29 -0.000092748 0.000055830 -0.000163573 10 29 0.000206213 0.000051927 0.000054488 11 7 0.000261863 -0.000110536 0.000028322 12 6 0.000147939 0.000108889 0.000098426 13 6 -0.000249556 0.000243343 -0.000078873 14 6 -0.000014573 -0.000023708 -0.000082404 15 1 -0.000017032 0.000047125 0.000066568 16 6 0.000079195 -0.000040570 0.000007770 17 1 0.000031731 -0.000120318 -0.000029709 18 6 -0.000092175 0.000010968 0.000024292 19 1 -0.000031572 -0.000031615 0.000039721 20 1 0.000002063 -0.000049588 -0.000039683 21 1 -0.000010847 -0.000030858 0.000013164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333730 RMS 0.000136172 Leave Link 716 at Wed Jul 30 17:00:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163113 RMS 0.000047674 Search for a local minimum. Step number 109 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109 Trust test= 7.40D-02 RLast= 3.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00021 0.00105 0.00161 0.00193 0.00289 Eigenvalues --- 0.00586 0.00785 0.00877 0.00948 0.01076 Eigenvalues --- 0.01309 0.01884 0.02059 0.02067 0.02106 Eigenvalues --- 0.02122 0.02142 0.02186 0.02251 0.02355 Eigenvalues --- 0.02640 0.02954 0.03127 0.03369 0.03936 Eigenvalues --- 0.04702 0.05888 0.06723 0.07564 0.07915 Eigenvalues --- 0.09009 0.09093 0.09610 0.09916 0.10969 Eigenvalues --- 0.11435 0.11624 0.13521 0.16002 0.16006 Eigenvalues --- 0.16035 0.16135 0.17042 0.22081 0.22469 Eigenvalues --- 0.24551 0.33180 0.33634 0.33961 0.33984 Eigenvalues --- 0.36410 0.41137 0.43907 0.45432 0.45938 Eigenvalues --- 0.54621 0.620531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.07182104D-05. Quartic linear search produced a step of -0.48860. Iteration 1 RMS(Cart)= 0.04347386 RMS(Int)= 0.00118749 Iteration 2 RMS(Cart)= 0.00108333 RMS(Int)= 0.00003852 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71483 -0.00001 0.00018 0.00001 0.00016 4.71499 R2 4.98040 0.00013 0.00153 0.00046 0.00198 4.98237 R3 7.26468 0.00010 0.01070 -0.00206 0.00863 7.27331 R4 4.76479 -0.00002 -0.00203 0.00380 0.00177 4.76656 R5 3.86868 -0.00006 -0.00018 0.00050 0.00032 3.86900 R6 7.55667 -0.00005 -0.01193 0.00188 -0.01003 7.54664 R7 4.65063 -0.00010 0.00049 -0.00143 -0.00097 4.64966 R8 5.24024 -0.00016 -0.02005 0.00991 -0.01013 5.23011 R9 4.69398 0.00016 0.00656 -0.00759 -0.00105 4.69293 R10 4.71942 -0.00007 0.00248 -0.00197 0.00054 4.71997 R11 4.84551 -0.00006 -0.00198 -0.00285 -0.00483 4.84068 R12 4.81226 -0.00007 0.00487 -0.00337 0.00150 4.81377 R13 4.71866 -0.00008 -0.00154 -0.00259 -0.00417 4.71449 R14 4.65087 0.00000 -0.00018 0.00241 0.00221 4.65309 R15 4.69172 -0.00002 0.00177 -0.00267 -0.00091 4.69081 R16 4.84621 0.00010 -0.00114 0.00217 0.00104 4.84724 R17 4.76847 0.00003 -0.00188 -0.00033 -0.00217 4.76630 R18 4.81668 0.00003 -0.00125 -0.00154 -0.00280 4.81388 R19 4.94681 -0.00006 0.00662 -0.00719 -0.00056 4.94625 R20 4.57919 0.00005 -0.00165 -0.00051 -0.00215 4.57704 R21 4.63373 0.00004 0.00291 -0.00119 0.00171 4.63544 R22 4.69451 0.00009 -0.00261 0.00248 -0.00014 4.69437 R23 4.71226 -0.00007 0.00739 -0.00605 0.00136 4.71362 R24 4.76619 -0.00005 -0.00513 0.00650 0.00140 4.76759 R25 4.85262 0.00009 -0.00036 -0.00018 -0.00053 4.85208 R26 2.57287 0.00003 -0.00004 0.00023 0.00019 2.57307 R27 2.57293 0.00015 0.00004 -0.00006 -0.00002 2.57292 R28 2.65229 0.00008 0.00015 -0.00021 -0.00006 2.65223 R29 2.05182 0.00005 0.00005 -0.00003 0.00002 2.05184 R30 2.65243 -0.00005 -0.00005 0.00003 -0.00002 2.65241 R31 2.05168 0.00004 0.00005 0.00001 0.00006 2.05175 R32 2.66059 0.00006 -0.00002 0.00013 0.00011 2.66070 R33 2.05131 -0.00006 -0.00004 -0.00001 -0.00005 2.05126 R34 2.66076 -0.00007 -0.00002 -0.00011 -0.00012 2.66064 R35 2.05105 0.00004 0.00004 -0.00001 0.00004 2.05109 R36 2.05318 -0.00002 0.00001 -0.00006 -0.00004 2.05314 A1 1.38580 -0.00001 -0.00162 0.00062 -0.00100 1.38480 A2 2.65998 0.00003 -0.01144 0.01426 0.00262 2.66261 A3 1.03769 -0.00001 -0.00009 -0.00149 -0.00156 1.03613 A4 2.33613 0.00002 0.00170 0.00627 0.00812 2.34425 A5 2.19196 -0.00001 0.01089 -0.00891 0.00215 2.19410 A6 2.58094 -0.00005 0.01000 -0.01552 -0.00541 2.57553 A7 1.36613 -0.00001 0.00231 -0.00085 0.00146 1.36759 A8 1.00948 0.00002 0.00188 -0.00035 0.00154 1.01103 A9 1.76626 0.00001 -0.00191 0.00153 -0.00037 1.76589 A10 1.61916 0.00005 0.00281 -0.00145 0.00137 1.62053 A11 1.44745 0.00004 0.00180 -0.00048 0.00133 1.44877 A12 1.07390 0.00004 -0.00026 0.00085 0.00058 1.07448 A13 1.68677 0.00007 -0.00200 0.00206 0.00005 1.68682 A14 2.25612 -0.00001 -0.00342 0.00028 -0.00313 2.25299 A15 2.01171 0.00005 0.00215 -0.00093 0.00122 2.01293 A16 1.74184 -0.00002 0.00166 -0.00027 0.00139 1.74322 A17 1.07601 0.00002 0.00012 0.00003 0.00013 1.07614 A18 1.43517 0.00001 -0.00234 0.00070 -0.00163 1.43354 A19 2.63517 0.00006 0.00156 -0.00213 -0.00057 2.63460 A20 1.95286 0.00002 0.00231 -0.00196 0.00035 1.95321 A21 2.05778 -0.00003 -0.00072 -0.00126 -0.00196 2.05582 A22 1.69309 -0.00002 -0.00227 0.00013 -0.00213 1.69096 A23 1.97406 0.00002 -0.00115 0.00061 -0.00053 1.97353 A24 2.10275 -0.00002 -0.00015 0.00089 0.00075 2.10350 A25 2.20690 0.00000 0.00290 -0.00089 0.00201 2.20892 A26 1.75188 -0.00005 0.00079 -0.00129 -0.00048 1.75140 A27 1.46239 0.00000 0.00293 -0.00097 0.00196 1.46435 A28 1.10518 -0.00001 -0.00030 -0.00087 -0.00115 1.10403 A29 2.72025 0.00000 0.00217 0.00038 0.00256 2.72281 A30 2.05959 -0.00001 -0.00068 0.00097 0.00028 2.05987 A31 2.04006 0.00002 -0.00177 0.00206 0.00029 2.04035 A32 1.70642 0.00000 0.00028 0.00201 0.00229 1.70870 A33 2.03885 -0.00003 0.00226 -0.00029 0.00195 2.04080 A34 1.75940 -0.00001 -0.00084 -0.00039 -0.00123 1.75817 A35 1.67651 0.00001 -0.00288 0.00078 -0.00211 1.67440 A36 1.71405 0.00001 0.00077 -0.00119 -0.00040 1.71364 A37 1.07991 0.00000 -0.00074 -0.00061 -0.00132 1.07859 A38 1.43508 0.00000 -0.00093 -0.00151 -0.00243 1.43265 A39 2.09675 -0.00001 -0.00183 -0.00031 -0.00214 2.09461 A40 2.48216 0.00002 -0.00169 0.00110 -0.00060 2.48155 A41 2.03416 -0.00003 -0.00290 0.00224 -0.00067 2.03348 A42 2.01399 0.00004 -0.00275 0.00285 0.00008 2.01408 A43 1.70499 0.00000 -0.00348 0.00112 -0.00237 1.70262 A44 2.02423 0.00001 0.00148 -0.00033 0.00115 2.02538 A45 2.56521 -0.00009 -0.00159 0.00102 -0.00054 2.56467 A46 2.01755 -0.00003 0.00124 -0.00008 0.00118 2.01873 A47 2.04782 -0.00004 0.00359 -0.00233 0.00126 2.04908 A48 1.69918 -0.00002 0.00276 -0.00195 0.00081 1.69999 A49 2.10609 -0.00013 0.00111 -0.00329 -0.00218 2.10391 A50 2.10337 0.00009 -0.00128 0.00344 0.00217 2.10553 A51 2.07368 0.00003 0.00014 -0.00012 0.00002 2.07370 A52 2.13371 -0.00012 -0.00019 0.00002 -0.00017 2.13354 A53 2.03043 0.00002 0.00007 -0.00021 -0.00015 2.03028 A54 2.11904 0.00010 0.00012 0.00020 0.00032 2.11936 A55 2.13338 0.00002 0.00002 0.00004 0.00006 2.13344 A56 2.03019 0.00003 -0.00010 0.00028 0.00018 2.03037 A57 2.11960 -0.00005 0.00008 -0.00032 -0.00024 2.11937 A58 2.07526 0.00005 0.00004 0.00010 0.00013 2.07540 A59 2.09065 -0.00004 -0.00004 -0.00001 -0.00005 2.09060 A60 2.11727 -0.00001 0.00001 -0.00009 -0.00008 2.11718 A61 2.07547 -0.00002 -0.00010 0.00009 -0.00001 2.07546 A62 2.09027 0.00003 0.00012 -0.00014 -0.00002 2.09025 A63 2.11745 -0.00001 -0.00003 0.00006 0.00003 2.11748 A64 2.07487 0.00004 0.00009 -0.00013 -0.00004 2.07483 A65 2.10401 0.00001 0.00001 0.00001 0.00002 2.10403 A66 2.10431 -0.00005 -0.00010 0.00012 0.00002 2.10433 D1 -0.90462 0.00005 -0.00315 0.00240 -0.00076 -0.90538 D2 0.34091 0.00002 -0.00091 0.00265 0.00174 0.34265 D3 2.63925 -0.00001 0.00001 -0.01700 -0.01704 2.62221 D4 -2.39841 -0.00004 0.00225 -0.01676 -0.01454 -2.41294 D5 0.28810 -0.00003 -0.00758 0.00511 -0.00244 0.28566 D6 -0.98211 -0.00003 -0.00320 -0.00122 -0.00441 -0.98652 D7 -2.20456 0.00005 -0.02229 0.02649 0.00414 -2.20041 D8 2.80842 0.00005 -0.01791 0.02016 0.00217 2.81059 D9 -0.65084 -0.00002 0.00179 -0.00146 0.00033 -0.65051 D10 0.39666 -0.00001 0.00161 -0.00246 -0.00085 0.39581 D11 2.26586 0.00003 -0.00693 0.01667 0.00986 2.27572 D12 -2.96984 0.00004 -0.00711 0.01567 0.00869 -2.96114 D13 1.43316 -0.00001 0.00005 0.00001 0.00006 1.43322 D14 0.10346 0.00003 0.00413 0.00041 0.00458 0.10804 D15 -2.66915 -0.00002 0.00757 0.00368 0.01109 -2.65806 D16 2.28433 0.00003 0.01165 0.00408 0.01561 2.29994 D17 -2.52959 0.00000 -0.05182 -0.02906 -0.08086 -2.61044 D18 0.60082 0.00003 -0.05418 -0.02541 -0.07956 0.52126 D19 2.00533 -0.00007 -0.03910 -0.06070 -0.09980 1.90553 D20 -1.14744 -0.00005 -0.04147 -0.05704 -0.09851 -1.24595 D21 1.10496 -0.00008 -0.04358 -0.05693 -0.10068 1.00428 D22 -2.04781 -0.00005 -0.04594 -0.05327 -0.09938 -2.14719 D23 0.22834 -0.00002 -0.05569 -0.04834 -0.10387 0.12447 D24 -2.92443 0.00001 -0.05805 -0.04468 -0.10258 -3.02701 D25 -0.50156 -0.00010 -0.00463 0.00151 -0.00312 -0.50468 D26 0.49743 -0.00007 -0.00357 0.00154 -0.00201 0.49542 D27 0.21471 0.00011 0.00293 -0.00105 0.00188 0.21659 D28 -0.99742 0.00006 0.00303 -0.00128 0.00173 -0.99569 D29 0.00645 0.00000 0.00500 -0.00165 0.00334 0.00980 D30 -1.01683 -0.00003 0.00383 -0.00118 0.00265 -1.01419 D31 1.53954 -0.00004 -0.00038 0.00064 0.00027 1.53981 D32 0.28600 0.00000 -0.00687 0.00507 -0.00182 0.28417 D33 -0.80440 -0.00002 0.00060 -0.00036 0.00024 -0.80417 D34 0.20571 -0.00002 -0.00098 -0.00002 -0.00100 0.20472 D35 0.26013 0.00001 -0.00104 0.00084 -0.00020 0.25993 D36 1.27024 0.00001 -0.00262 0.00118 -0.00143 1.26881 D37 1.76998 0.00005 0.00619 -0.00295 0.00325 1.77323 D38 0.60498 0.00004 0.00506 -0.00240 0.00267 0.60765 D39 1.12993 0.00000 0.00287 -0.00098 0.00190 1.13183 D40 -0.03507 -0.00001 0.00174 -0.00042 0.00132 -0.03375 D41 -2.03587 0.00004 0.00282 -0.00203 0.00080 -2.03506 D42 0.07767 0.00008 0.00151 -0.00030 0.00119 0.07886 D43 -1.29859 0.00000 0.00025 0.00001 0.00028 -1.29831 D44 0.81495 0.00004 -0.00105 0.00174 0.00066 0.81561 D45 -0.24837 -0.00001 0.00066 -0.00111 -0.00046 -0.24882 D46 -1.45554 -0.00002 -0.00164 -0.00007 -0.00170 -1.45724 D47 0.64360 -0.00001 0.00164 -0.00196 -0.00033 0.64328 D48 -0.56357 -0.00002 -0.00065 -0.00092 -0.00157 -0.56514 D49 0.56641 -0.00002 -0.00152 0.00124 -0.00028 0.56613 D50 -0.62619 -0.00001 -0.00017 0.00162 0.00144 -0.62475 D51 -0.25705 -0.00001 0.00107 -0.00082 0.00024 -0.25680 D52 -1.44966 0.00000 0.00242 -0.00045 0.00197 -1.44769 D53 -1.12565 -0.00009 0.00338 -0.00442 -0.00107 -1.12672 D54 0.15749 -0.00011 -0.00080 0.00000 -0.00080 0.15669 D55 -0.43052 0.00002 0.00722 -0.00665 0.00054 -0.42998 D56 0.85262 0.00000 0.00303 -0.00222 0.00081 0.85343 D57 1.97154 -0.00003 -0.00582 0.00220 -0.00361 1.96793 D58 1.26076 -0.00001 -0.00395 0.00140 -0.00255 1.25822 D59 0.73526 0.00001 -0.00077 -0.00035 -0.00113 0.73413 D60 0.02448 0.00003 0.00109 -0.00115 -0.00006 0.02442 D61 0.25182 0.00001 -0.00058 0.00100 0.00043 0.25225 D62 1.30908 -0.00001 0.00216 -0.00047 0.00170 1.31077 D63 -0.87430 0.00003 -0.00349 0.00339 -0.00010 -0.87439 D64 0.18296 0.00000 -0.00075 0.00192 0.00117 0.18413 D65 -0.99255 -0.00001 -0.00257 -0.00173 -0.00429 -0.99683 D66 -0.17130 -0.00002 -0.00306 -0.00043 -0.00348 -0.17477 D67 0.06196 -0.00001 0.00033 -0.00336 -0.00303 0.05894 D68 0.88322 -0.00002 -0.00016 -0.00206 -0.00222 0.88100 D69 2.37532 0.00007 0.00240 -0.00030 0.00210 2.37743 D70 0.58517 0.00009 -0.00176 -0.00017 -0.00192 0.58325 D71 0.59175 0.00003 0.00223 0.00158 0.00380 0.59554 D72 -1.19841 0.00005 -0.00193 0.00171 -0.00022 -1.19864 D73 -0.59025 0.00000 -0.00367 0.00178 -0.00190 -0.59214 D74 0.64405 0.00002 -0.00371 0.00308 -0.00063 0.64342 D75 -1.46115 -0.00001 -0.00428 0.00172 -0.00258 -1.46373 D76 -0.22686 0.00001 -0.00432 0.00301 -0.00131 -0.22817 D77 -0.88305 0.00004 0.00241 -0.00088 0.00156 -0.88148 D78 0.16581 0.00002 -0.00115 0.00186 0.00071 0.16653 D79 0.22321 0.00001 0.00318 -0.00221 0.00100 0.22421 D80 1.27207 -0.00001 -0.00038 0.00053 0.00014 1.27221 D81 1.28911 0.00002 0.00283 -0.00100 0.00184 1.29095 D82 0.20938 -0.00003 0.00283 -0.00158 0.00126 0.21064 D83 0.22601 0.00000 0.00414 -0.00279 0.00135 0.22736 D84 -0.85373 -0.00005 0.00414 -0.00337 0.00077 -0.85296 D85 -0.59630 -0.00004 0.00034 -0.00022 0.00013 -0.59617 D86 0.61727 -0.00005 -0.00326 0.00138 -0.00191 0.61537 D87 -1.43413 0.00000 0.00036 0.00075 0.00113 -1.43300 D88 -0.22055 -0.00001 -0.00324 0.00235 -0.00091 -0.22147 D89 -2.11500 0.00010 0.00291 -0.00099 0.00192 -2.11308 D90 0.11664 0.00001 -0.00050 0.00173 0.00123 0.11787 D91 -1.40543 0.00012 0.00197 -0.00120 0.00078 -1.40465 D92 0.82622 0.00002 -0.00144 0.00153 0.00009 0.82631 D93 0.43898 -0.00003 0.00433 -0.00682 -0.00247 0.43652 D94 -0.27177 -0.00003 -0.00315 -0.00229 -0.00547 -0.27724 D95 -0.43163 -0.00001 0.00833 -0.00694 0.00145 -0.43018 D96 -1.14238 -0.00001 0.00085 -0.00241 -0.00155 -1.14393 D97 3.13129 0.00001 -0.00252 0.00369 0.00118 3.13247 D98 -0.00986 -0.00002 -0.00273 0.00369 0.00096 -0.00890 D99 0.00069 -0.00002 -0.00018 0.00007 -0.00011 0.00058 D100 -3.14046 -0.00004 -0.00039 0.00007 -0.00033 -3.14079 D101 -3.13178 0.00003 0.00272 -0.00309 -0.00037 -3.13215 D102 0.01345 -0.00007 0.00223 -0.00451 -0.00228 0.01116 D103 -0.00116 0.00006 0.00041 0.00048 0.00089 -0.00027 D104 -3.13912 -0.00005 -0.00008 -0.00094 -0.00102 -3.14014 D105 -0.00035 -0.00001 -0.00012 -0.00018 -0.00030 -0.00064 D106 3.14087 0.00000 -0.00009 0.00004 -0.00005 3.14082 D107 3.14079 0.00002 0.00011 -0.00018 -0.00007 3.14072 D108 -0.00118 0.00002 0.00013 0.00004 0.00018 -0.00100 D109 0.00127 -0.00006 -0.00034 -0.00090 -0.00124 0.00003 D110 -3.13932 -0.00007 -0.00038 -0.00089 -0.00128 -3.14060 D111 3.13904 0.00004 0.00018 0.00059 0.00077 3.13981 D112 -0.00154 0.00004 0.00014 0.00060 0.00073 -0.00081 D113 0.00044 0.00000 0.00019 -0.00025 -0.00006 0.00038 D114 3.14101 0.00003 0.00029 0.00013 0.00042 3.14143 D115 -3.14077 0.00000 0.00016 -0.00047 -0.00031 -3.14108 D116 -0.00021 0.00002 0.00027 -0.00009 0.00018 -0.00003 D117 -0.00088 0.00003 0.00003 0.00076 0.00079 -0.00008 D118 -3.14144 0.00001 -0.00008 0.00038 0.00031 -3.14114 D119 3.13969 0.00004 0.00007 0.00076 0.00083 3.14052 D120 -0.00088 0.00001 -0.00003 0.00038 0.00035 -0.00053 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.181413 0.001800 NO RMS Displacement 0.043543 0.001200 NO Predicted change in Energy=-1.615336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:00:56 2008, MaxMem= 1009254400 cpu: 6.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.382105 -0.490079 -0.058748 2 29 0 -0.620383 0.630280 6.443632 3 29 0 1.834530 -1.350484 3.994530 4 29 0 -1.572925 1.172382 4.240719 5 29 0 -0.633731 -1.103317 4.286233 6 29 0 0.273155 -1.854498 2.027358 7 29 0 -1.092530 0.145821 2.032311 8 29 0 0.044703 2.283131 2.588752 9 29 0 1.459407 0.291818 2.083759 10 29 0 0.920547 0.911418 4.516527 11 7 0 0.178496 -0.242982 -2.080944 12 6 0 0.965145 0.642505 -2.752564 13 6 0 -0.737225 -0.968688 -2.779919 14 6 0 0.863315 0.832476 -4.139413 15 1 0 1.681616 1.198974 -2.155953 16 6 0 -0.897412 -0.834433 -4.167866 17 1 0 -1.343712 -1.661312 -2.204357 18 6 0 -0.083824 0.081613 -4.861595 19 1 0 1.510337 1.549919 -4.634292 20 1 0 -1.640924 -1.432796 -4.684798 21 1 0 -0.185379 0.207450 -5.935967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.673914 0.000000 3 Cu 4.390774 3.993510 0.000000 4 Cu 5.007129 2.460494 4.246906 0.000000 5 Cu 4.504092 2.767653 2.497698 2.462308 0.000000 6 Cu 2.495065 5.145484 2.561579 4.179591 2.547397 7 Cu 2.636559 4.462888 3.828434 2.482272 2.617443 8 Cu 3.848869 4.246687 4.287522 2.565050 3.848344 9 Cu 2.522356 4.842373 2.547336 3.823991 3.343430 10 Cu 4.815314 2.483392 2.494803 2.522216 2.554990 11 N 2.047386 8.606346 6.393778 6.710750 6.476175 12 C 2.979821 9.331885 7.088803 7.458457 7.426236 13 C 2.981063 9.361850 7.256229 7.387282 7.068193 14 C 4.316543 10.688455 8.477594 8.733694 8.773822 15 H 2.989967 8.920509 6.659697 7.177058 7.222406 16 C 4.317475 10.715690 8.622907 8.671098 8.462483 17 H 2.992301 8.975651 6.973094 7.044244 6.553106 18 C 4.859142 11.331244 9.173982 9.287590 9.240629 19 H 5.135183 11.318396 9.109007 9.402918 9.550521 20 H 5.136312 11.363966 9.349668 9.298195 9.033404 21 H 5.945611 12.394453 10.252900 10.316071 10.315644 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422064 0.000000 8 Cu 4.181786 2.484154 0.000000 9 Cu 2.452968 2.556628 2.494340 0.000000 10 Cu 3.776952 3.287848 2.522898 2.567612 0.000000 11 N 4.414079 4.322678 5.310858 4.389931 6.738687 12 C 5.437052 5.232185 5.662908 4.874146 7.274200 13 C 4.991537 4.952366 6.325218 5.483560 7.714994 14 C 6.752569 6.510530 6.931286 6.274990 8.656489 15 H 5.367267 5.132892 5.134892 4.341367 6.721898 16 C 6.386827 6.280220 7.500579 6.775386 9.042768 17 H 4.534203 4.612828 6.360836 5.482712 7.544275 18 C 7.164750 6.967607 7.769870 7.117843 9.468184 19 H 7.582761 7.293148 7.406622 6.835029 9.192008 20 H 6.992465 6.921872 8.339903 7.641970 9.834676 21 H 8.238716 8.019986 8.776801 8.187090 10.534385 11 12 13 14 15 11 N 0.000000 12 C 1.361608 0.000000 13 C 1.361529 2.344090 0.000000 14 C 2.421338 1.403498 2.766613 0.000000 15 H 2.084283 1.085787 3.307399 2.176706 0.000000 16 C 2.421288 2.766504 1.403596 2.424779 3.851484 17 H 2.084229 3.307405 1.085738 3.851544 4.163676 18 C 2.811795 2.421352 2.421454 1.407983 3.418446 19 H 3.392326 2.159058 3.851444 1.085480 2.508916 20 H 3.392050 3.851233 2.158849 3.420543 4.935640 21 H 3.898268 3.412774 3.412986 2.172101 4.330969 16 17 18 19 20 16 C 0.000000 17 H 2.176759 0.000000 18 C 1.407950 3.418482 0.000000 19 H 3.420518 4.935807 2.179207 0.000000 20 H 1.085388 2.508613 2.179278 4.339308 0.000000 21 H 2.172255 4.331157 1.086473 2.524289 2.524766 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039880 0.0874976 0.0818909 Leave Link 202 at Wed Jul 30 17:01:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.8033857445 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:01:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 17:01:35 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:01:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.36466773496 Leave Link 401 at Wed Jul 30 17:02:10 2008, MaxMem= 1009254400 cpu: 50.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.07558982602 DIIS: error= 5.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.07558982602 IErMin= 1 ErrMin= 5.30D-03 ErrMax= 5.30D-03 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.47D-04 MaxDP=1.74D-02 OVMax= 2.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-04 CP: 1.00D+00 E= -2210.07883378488 Delta-E= -0.003243958859 Rises=F Damp=T DIIS: error= 3.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.07883378488 IErMin= 2 ErrMin= 3.01D-03 ErrMax= 3.01D-03 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.82D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=9.99D-03 DE=-3.24D-03 OVMax= 4.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 9.99D-01 2.16D+00 E= -2210.08230719425 Delta-E= -0.003473409378 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2210.08230719425 IErMin= 3 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 8.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: -0.808D+00 0.152D+01 0.290D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.804D+00 0.151D+01 0.294D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=2.34D-03 DE=-3.47D-03 OVMax= 2.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.60D-05 CP: 9.99D-01 2.18D+00 4.45D-01 E= -2210.08248748374 Delta-E= -0.000180289483 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08248748374 IErMin= 4 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 2.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D+00 0.290D+00 0.141D+00 0.726D+00 Coeff: -0.158D+00 0.290D+00 0.141D+00 0.726D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=5.85D-04 DE=-1.80D-04 OVMax= 1.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 2.19D+00 4.50D-01 6.93D-01 E= -2210.08249113933 Delta-E= -0.000003655595 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08249113933 IErMin= 5 ErrMin= 5.57D-05 ErrMax= 5.57D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.373D-01 0.632D-01 0.468D+00 0.454D+00 Coeff: -0.218D-01 0.373D-01 0.632D-01 0.468D+00 0.454D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.23D-04 DE=-3.66D-06 OVMax= 7.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 2.19D+00 4.52D-01 7.72D-01 6.55D-01 E= -2210.08249263875 Delta-E= -0.000001499413 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08249263875 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.227D-01 0.266D-01 0.246D+00 0.366D+00 0.373D+00 Coeff: 0.110D-01-0.227D-01 0.266D-01 0.246D+00 0.366D+00 0.373D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=1.20D-04 DE=-1.50D-06 OVMax= 2.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 9.99D-01 2.19D+00 4.65D-01 7.81D-01 6.83D-01 CP: 4.84D-01 E= -2210.08249327520 Delta-E= -0.000000636452 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08249327520 IErMin= 7 ErrMin= 6.19D-06 ErrMax= 6.19D-06 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 6.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.215D-01 0.656D-02 0.762D-01 0.164D+00 0.244D+00 Coeff-Com: 0.520D+00 Coeff: 0.111D-01-0.215D-01 0.656D-02 0.762D-01 0.164D+00 0.244D+00 Coeff: 0.520D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=5.20D-05 DE=-6.36D-07 OVMax= 7.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 9.99D-01 2.19D+00 4.69D-01 7.88D-01 6.79D-01 CP: 5.01D-01 7.12D-01 E= -2210.08249331002 Delta-E= -0.000000034827 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08249331002 IErMin= 8 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-02-0.115D-01 0.607D-03 0.182D-01 0.582D-01 0.115D+00 Coeff-Com: 0.347D+00 0.467D+00 Coeff: 0.601D-02-0.115D-01 0.607D-03 0.182D-01 0.582D-01 0.115D+00 Coeff: 0.347D+00 0.467D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=2.27D-05 DE=-3.48D-08 OVMax= 2.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.60D-07 CP: 9.99D-01 2.19D+00 4.68D-01 7.89D-01 6.88D-01 CP: 5.16D-01 6.93D-01 5.96D-01 E= -2210.08249331614 Delta-E= -0.000000006115 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08249331614 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.405D-02-0.792D-03-0.340D-03 0.123D-01 0.362D-01 Coeff-Com: 0.137D+00 0.316D+00 0.502D+00 Coeff: 0.213D-02-0.405D-02-0.792D-03-0.340D-03 0.123D-01 0.362D-01 Coeff: 0.137D+00 0.316D+00 0.502D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=9.13D-06 DE=-6.11D-09 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.99D-01 2.19D+00 4.68D-01 7.89D-01 6.91D-01 CP: 5.27D-01 7.11D-01 6.82D-01 6.53D-01 E= -2210.08249331728 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08249331728 IErMin=10 ErrMin= 6.25D-07 ErrMax= 6.25D-07 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.122D-02-0.638D-03-0.310D-02 0.687D-03 0.943D-02 Coeff-Com: 0.527D-01 0.157D+00 0.347D+00 0.437D+00 Coeff: 0.657D-03-0.122D-02-0.638D-03-0.310D-02 0.687D-03 0.943D-02 Coeff: 0.527D-01 0.157D+00 0.347D+00 0.437D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.47D-06 DE=-1.14D-09 OVMax= 8.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 9.99D-01 2.19D+00 4.68D-01 7.88D-01 6.92D-01 CP: 5.25D-01 7.24D-01 7.02D-01 6.75D-01 7.25D-01 E= -2210.08249331747 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08249331747 IErMin=11 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04 0.135D-03-0.291D-03-0.245D-02-0.274D-02-0.219D-02 Coeff-Com: 0.380D-02 0.380D-01 0.149D+00 0.334D+00 0.482D+00 Coeff: -0.612D-04 0.135D-03-0.291D-03-0.245D-02-0.274D-02-0.219D-02 Coeff: 0.380D-02 0.380D-01 0.149D+00 0.334D+00 0.482D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.75D-06 DE=-1.93D-10 OVMax= 4.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 9.99D-01 2.19D+00 4.68D-01 7.88D-01 6.92D-01 CP: 5.26D-01 7.30D-01 7.07D-01 6.97D-01 8.07D-01 CP: 7.19D-01 E= -2210.08249331755 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2210.08249331755 IErMin=12 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.414D-03-0.583D-04-0.107D-02-0.233D-02-0.366D-02 Coeff-Com: -0.960D-02-0.108D-01 0.252D-01 0.151D+00 0.358D+00 0.494D+00 Coeff: -0.214D-03 0.414D-03-0.583D-04-0.107D-02-0.233D-02-0.366D-02 Coeff: -0.960D-02-0.108D-01 0.252D-01 0.151D+00 0.358D+00 0.494D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=6.55D-07 DE=-7.64D-11 OVMax= 2.59D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 9.99D-01 2.19D+00 4.68D-01 7.88D-01 6.92D-01 CP: 5.27D-01 7.28D-01 7.12D-01 7.16D-01 8.13D-01 CP: 8.10D-01 6.42D-01 E= -2210.08249331751 Delta-E= 0.000000000041 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2210.08249331755 IErMin=13 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.253D-03-0.142D-04-0.466D-03-0.119D-02-0.208D-02 Coeff-Com: -0.656D-02-0.112D-01 0.460D-03 0.685D-01 0.183D+00 0.345D+00 Coeff-Com: 0.424D+00 Coeff: -0.131D-03 0.253D-03-0.142D-04-0.466D-03-0.119D-02-0.208D-02 Coeff: -0.656D-02-0.112D-01 0.460D-03 0.685D-01 0.183D+00 0.345D+00 Coeff: 0.424D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=4.21D-07 DE= 4.09D-11 OVMax= 1.16D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 9.99D-01 2.19D+00 4.68D-01 7.88D-01 6.92D-01 CP: 5.27D-01 7.28D-01 7.13D-01 7.20D-01 8.37D-01 CP: 7.84D-01 7.00D-01 6.93D-01 E= -2210.08249331761 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2210.08249331761 IErMin=14 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-04 0.756D-04 0.553D-05-0.511D-04-0.248D-03-0.612D-03 Coeff-Com: -0.224D-02-0.542D-02-0.735D-02 0.110D-01 0.381D-01 0.117D+00 Coeff-Com: 0.333D+00 0.516D+00 Coeff: -0.395D-04 0.756D-04 0.553D-05-0.511D-04-0.248D-03-0.612D-03 Coeff: -0.224D-02-0.542D-02-0.735D-02 0.110D-01 0.381D-01 0.117D+00 Coeff: 0.333D+00 0.516D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=1.16D-07 DE=-9.91D-11 OVMax= 6.43D-07 SCF Done: E(RB+HF-LYP) = -2210.08249332 A.U. after 14 cycles Convg = 0.6049D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054792910D+03 PE=-1.266738456709D+04 EE= 5.294443895116D+03 Leave Link 502 at Wed Jul 30 17:11:43 2008, MaxMem= 1009254400 cpu: 2201.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 17:12:04 2008, MaxMem= 1009254400 cpu: 38.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 17:12:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 17:14:48 2008, MaxMem= 1009254400 cpu: 567.1 (Enter /share/apps//g03/l716.exe) Dipole = 8.43872020D-04-4.57881851D-02-3.95703741D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000139681 -0.000198594 -0.000183534 2 29 -0.000301664 -0.000291633 -0.000017215 3 29 -0.000057718 0.000259193 -0.000043626 4 29 0.000001657 0.000092632 0.000018713 5 29 0.000035938 0.000178505 0.000122655 6 29 0.000173759 -0.000190129 -0.000116095 7 29 -0.000310373 -0.000060563 0.000179329 8 29 0.000285703 0.000017055 0.000075910 9 29 -0.000081482 0.000022358 -0.000152726 10 29 0.000296803 0.000131740 0.000027768 11 7 0.000205228 0.000015258 0.000059214 12 6 0.000055188 0.000047864 0.000097874 13 6 -0.000098553 0.000085362 -0.000037134 14 6 -0.000019454 -0.000030855 -0.000102821 15 1 -0.000004405 0.000028973 0.000036333 16 6 0.000011503 -0.000002400 0.000020330 17 1 0.000011656 -0.000045553 -0.000017237 18 6 -0.000030450 -0.000001159 0.000024464 19 1 -0.000019055 -0.000017430 0.000029337 20 1 -0.000007419 -0.000018628 -0.000023055 21 1 -0.000007182 -0.000021997 0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310373 RMS 0.000121870 Leave Link 716 at Wed Jul 30 17:14:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192948 RMS 0.000041016 Search for a local minimum. Step number 110 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110 Trust test= 1.17D+00 RLast= 2.75D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00034 0.00118 0.00158 0.00191 0.00286 Eigenvalues --- 0.00570 0.00801 0.00864 0.00969 0.01052 Eigenvalues --- 0.01256 0.01925 0.02060 0.02067 0.02105 Eigenvalues --- 0.02119 0.02142 0.02184 0.02250 0.02308 Eigenvalues --- 0.02433 0.02751 0.02997 0.03190 0.03999 Eigenvalues --- 0.04459 0.05888 0.06734 0.07560 0.08012 Eigenvalues --- 0.08980 0.09096 0.09609 0.10004 0.10982 Eigenvalues --- 0.11455 0.11682 0.13526 0.16002 0.16007 Eigenvalues --- 0.16018 0.16134 0.17039 0.22099 0.22468 Eigenvalues --- 0.24563 0.33182 0.33631 0.33962 0.33979 Eigenvalues --- 0.36410 0.41153 0.43896 0.45439 0.45936 Eigenvalues --- 0.54609 0.620281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36310256D-05. Quartic linear search produced a step of 0.07579. Iteration 1 RMS(Cart)= 0.00528301 RMS(Int)= 0.00002537 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71499 -0.00004 0.00001 -0.00061 -0.00059 4.71440 R2 4.98237 0.00012 0.00015 0.00581 0.00597 4.98834 R3 7.27331 0.00009 0.00065 0.00691 0.00756 7.28087 R4 4.76656 -0.00002 0.00013 0.00143 0.00156 4.76812 R5 3.86900 -0.00009 0.00002 0.00000 0.00003 3.86903 R6 7.54664 0.00000 -0.00076 -0.00850 -0.00926 7.53738 R7 4.64966 -0.00006 -0.00007 -0.00186 -0.00192 4.64774 R8 5.23011 -0.00014 -0.00077 -0.01386 -0.01464 5.21547 R9 4.69293 0.00019 -0.00008 0.00355 0.00347 4.69640 R10 4.71997 -0.00002 0.00004 -0.00056 -0.00052 4.71945 R11 4.84068 0.00000 -0.00037 -0.00391 -0.00428 4.83640 R12 4.81377 -0.00006 0.00011 -0.00019 -0.00007 4.81370 R13 4.71449 -0.00006 -0.00032 -0.00527 -0.00559 4.70890 R14 4.65309 -0.00001 0.00017 0.00223 0.00240 4.65549 R15 4.69081 0.00000 -0.00007 -0.00223 -0.00230 4.68851 R16 4.84724 0.00007 0.00008 0.00195 0.00203 4.84927 R17 4.76630 0.00008 -0.00016 -0.00094 -0.00111 4.76519 R18 4.81388 0.00009 -0.00021 -0.00034 -0.00056 4.81332 R19 4.94625 -0.00004 -0.00004 -0.00204 -0.00209 4.94416 R20 4.57704 0.00008 -0.00016 -0.00022 -0.00040 4.57664 R21 4.63544 0.00004 0.00013 0.00172 0.00186 4.63729 R22 4.69437 0.00009 -0.00001 0.00150 0.00150 4.69587 R23 4.71362 -0.00007 0.00010 -0.00064 -0.00054 4.71308 R24 4.76759 -0.00007 0.00011 0.00050 0.00060 4.76819 R25 4.85208 0.00010 -0.00004 0.00248 0.00244 4.85452 R26 2.57307 -0.00001 0.00001 0.00007 0.00008 2.57315 R27 2.57292 0.00008 0.00000 -0.00001 -0.00001 2.57291 R28 2.65223 0.00008 0.00000 0.00002 0.00002 2.65224 R29 2.05184 0.00003 0.00000 0.00004 0.00004 2.05188 R30 2.65241 -0.00004 0.00000 0.00002 0.00002 2.65243 R31 2.05175 0.00001 0.00000 0.00002 0.00003 2.05177 R32 2.66070 0.00002 0.00001 0.00005 0.00006 2.66076 R33 2.05126 -0.00004 0.00000 -0.00004 -0.00004 2.05122 R34 2.66064 -0.00004 -0.00001 -0.00008 -0.00009 2.66055 R35 2.05109 0.00003 0.00000 0.00003 0.00003 2.05112 R36 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05312 A1 1.38480 0.00000 -0.00008 -0.00099 -0.00107 1.38373 A2 2.66261 0.00003 0.00020 0.00278 0.00292 2.66552 A3 1.03613 0.00000 -0.00012 -0.00084 -0.00096 1.03518 A4 2.34425 0.00000 0.00062 0.00473 0.00533 2.34958 A5 2.19410 -0.00001 0.00016 0.00060 0.00077 2.19488 A6 2.57553 -0.00005 -0.00041 -0.00458 -0.00496 2.57056 A7 1.36759 -0.00001 0.00011 0.00111 0.00121 1.36880 A8 1.01103 0.00002 0.00012 0.00149 0.00161 1.01263 A9 1.76589 0.00001 -0.00003 -0.00053 -0.00056 1.76532 A10 1.62053 0.00005 0.00010 0.00247 0.00258 1.62311 A11 1.44877 0.00003 0.00010 0.00192 0.00202 1.45079 A12 1.07448 0.00003 0.00004 0.00073 0.00077 1.07525 A13 1.68682 0.00006 0.00000 0.00109 0.00110 1.68792 A14 2.25299 0.00000 -0.00024 -0.00306 -0.00331 2.24968 A15 2.01293 0.00003 0.00009 0.00251 0.00260 2.01553 A16 1.74322 -0.00002 0.00011 0.00033 0.00044 1.74366 A17 1.07614 0.00001 0.00001 -0.00016 -0.00015 1.07600 A18 1.43354 0.00002 -0.00012 -0.00075 -0.00087 1.43267 A19 2.63460 0.00006 -0.00004 0.00150 0.00145 2.63605 A20 1.95321 0.00003 0.00003 0.00122 0.00124 1.95445 A21 2.05582 -0.00002 -0.00015 -0.00182 -0.00197 2.05385 A22 1.69096 -0.00001 -0.00016 -0.00145 -0.00161 1.68935 A23 1.97353 0.00002 -0.00004 -0.00041 -0.00046 1.97307 A24 2.10350 -0.00002 0.00006 0.00044 0.00049 2.10399 A25 2.20892 -0.00001 0.00015 0.00161 0.00177 2.21069 A26 1.75140 -0.00004 -0.00004 -0.00112 -0.00116 1.75024 A27 1.46435 -0.00001 0.00015 0.00155 0.00171 1.46606 A28 1.10403 0.00000 -0.00009 -0.00016 -0.00025 1.10379 A29 2.72281 -0.00001 0.00019 0.00117 0.00136 2.72418 A30 2.05987 -0.00002 0.00002 -0.00024 -0.00023 2.05965 A31 2.04035 0.00002 0.00002 0.00107 0.00109 2.04144 A32 1.70870 -0.00002 0.00017 0.00148 0.00165 1.71035 A33 2.04080 -0.00004 0.00015 0.00001 0.00016 2.04096 A34 1.75817 -0.00001 -0.00009 -0.00070 -0.00079 1.75738 A35 1.67440 0.00002 -0.00016 -0.00097 -0.00113 1.67327 A36 1.71364 0.00002 -0.00003 0.00056 0.00053 1.71417 A37 1.07859 0.00001 -0.00010 -0.00007 -0.00017 1.07842 A38 1.43265 0.00003 -0.00018 -0.00169 -0.00188 1.43077 A39 2.09461 0.00000 -0.00016 -0.00166 -0.00182 2.09279 A40 2.48155 0.00002 -0.00005 -0.00074 -0.00080 2.48075 A41 2.03348 -0.00004 -0.00005 -0.00144 -0.00150 2.03198 A42 2.01408 0.00003 0.00001 0.00009 0.00009 2.01416 A43 1.70262 0.00002 -0.00018 -0.00209 -0.00228 1.70034 A44 2.02538 0.00000 0.00009 0.00122 0.00130 2.02668 A45 2.56467 -0.00010 -0.00004 -0.00243 -0.00247 2.56220 A46 2.01873 -0.00004 0.00009 0.00090 0.00098 2.01972 A47 2.04908 -0.00004 0.00010 -0.00010 -0.00001 2.04907 A48 1.69999 -0.00002 0.00006 0.00050 0.00056 1.70055 A49 2.10391 -0.00001 -0.00016 -0.00154 -0.00171 2.10220 A50 2.10553 -0.00001 0.00016 0.00156 0.00172 2.10725 A51 2.07370 0.00002 0.00000 0.00001 0.00001 2.07371 A52 2.13354 -0.00008 -0.00001 -0.00009 -0.00011 2.13344 A53 2.03028 0.00002 -0.00001 -0.00008 -0.00009 2.03019 A54 2.11936 0.00006 0.00002 0.00018 0.00020 2.11956 A55 2.13344 0.00002 0.00000 0.00005 0.00006 2.13350 A56 2.03037 0.00001 0.00001 0.00020 0.00021 2.03059 A57 2.11937 -0.00003 -0.00002 -0.00025 -0.00027 2.11910 A58 2.07540 0.00003 0.00001 0.00006 0.00007 2.07547 A59 2.09060 -0.00003 0.00000 -0.00005 -0.00006 2.09055 A60 2.11718 0.00000 -0.00001 -0.00001 -0.00002 2.11717 A61 2.07546 -0.00002 0.00000 -0.00003 -0.00003 2.07543 A62 2.09025 0.00002 0.00000 0.00001 0.00001 2.09026 A63 2.11748 0.00000 0.00000 0.00002 0.00002 2.11750 A64 2.07483 0.00002 0.00000 0.00000 0.00000 2.07483 A65 2.10403 0.00001 0.00000 0.00000 0.00000 2.10403 A66 2.10433 -0.00003 0.00000 0.00000 0.00000 2.10433 D1 -0.90538 0.00005 -0.00006 0.00034 0.00028 -0.90510 D2 0.34265 0.00001 0.00013 0.00167 0.00180 0.34446 D3 2.62221 0.00000 -0.00129 -0.00971 -0.01104 2.61116 D4 -2.41294 -0.00004 -0.00110 -0.00838 -0.00952 -2.42246 D5 0.28566 -0.00004 -0.00019 -0.00127 -0.00145 0.28420 D6 -0.98652 -0.00001 -0.00033 -0.00308 -0.00342 -0.98994 D7 -2.20041 0.00003 0.00031 0.00457 0.00487 -2.19555 D8 2.81059 0.00006 0.00016 0.00275 0.00290 2.81349 D9 -0.65051 -0.00003 0.00002 -0.00046 -0.00043 -0.65094 D10 0.39581 0.00000 -0.00006 -0.00115 -0.00121 0.39460 D11 2.27572 0.00002 0.00075 0.00602 0.00675 2.28247 D12 -2.96114 0.00004 0.00066 0.00533 0.00597 -2.95517 D13 1.43322 -0.00001 0.00000 -0.00089 -0.00090 1.43232 D14 0.10804 0.00002 0.00035 0.00378 0.00412 0.11216 D15 -2.65806 -0.00002 0.00084 0.00502 0.00582 -2.65225 D16 2.29994 0.00001 0.00118 0.00970 0.01083 2.31077 D17 -2.61044 0.00004 -0.00613 0.02328 0.01718 -2.59327 D18 0.52126 0.00005 -0.00603 0.02567 0.01966 0.54092 D19 1.90553 -0.00003 -0.00756 0.01104 0.00345 1.90898 D20 -1.24595 -0.00002 -0.00747 0.01343 0.00594 -1.24001 D21 1.00428 -0.00003 -0.00763 0.01076 0.00311 1.00739 D22 -2.14719 -0.00002 -0.00753 0.01314 0.00559 -2.14160 D23 0.12447 0.00002 -0.00787 0.01049 0.00264 0.12711 D24 -3.02701 0.00003 -0.00777 0.01288 0.00513 -3.02188 D25 -0.50468 -0.00009 -0.00024 -0.00523 -0.00547 -0.51014 D26 0.49542 -0.00006 -0.00015 -0.00379 -0.00395 0.49147 D27 0.21659 0.00010 0.00014 0.00542 0.00555 0.22213 D28 -0.99569 0.00006 0.00013 0.00382 0.00396 -0.99173 D29 0.00980 0.00000 0.00025 0.00222 0.00247 0.01227 D30 -1.01419 -0.00005 0.00020 0.00043 0.00063 -1.01356 D31 1.53981 -0.00005 0.00002 -0.00106 -0.00104 1.53877 D32 0.28417 -0.00001 -0.00014 -0.00187 -0.00199 0.28218 D33 -0.80417 -0.00002 0.00002 0.00002 0.00003 -0.80413 D34 0.20472 -0.00001 -0.00008 -0.00101 -0.00109 0.20363 D35 0.25993 0.00002 -0.00001 0.00053 0.00051 0.26044 D36 1.26881 0.00002 -0.00011 -0.00050 -0.00061 1.26821 D37 1.77323 0.00004 0.00025 0.00383 0.00408 1.77730 D38 0.60765 0.00003 0.00020 0.00263 0.00283 0.61048 D39 1.13183 -0.00001 0.00014 0.00160 0.00175 1.13357 D40 -0.03375 -0.00002 0.00010 0.00040 0.00050 -0.03325 D41 -2.03506 0.00004 0.00006 0.00246 0.00253 -2.03254 D42 0.07886 0.00007 0.00009 0.00258 0.00267 0.08153 D43 -1.29831 0.00001 0.00002 0.00067 0.00070 -1.29761 D44 0.81561 0.00004 0.00005 0.00079 0.00084 0.81645 D45 -0.24882 -0.00001 -0.00003 -0.00103 -0.00107 -0.24989 D46 -1.45724 0.00000 -0.00013 -0.00195 -0.00208 -1.45932 D47 0.64328 -0.00001 -0.00002 -0.00086 -0.00088 0.64239 D48 -0.56514 0.00000 -0.00012 -0.00178 -0.00190 -0.56703 D49 0.56613 -0.00003 -0.00002 -0.00083 -0.00085 0.56528 D50 -0.62475 -0.00002 0.00011 0.00076 0.00087 -0.62388 D51 -0.25680 -0.00001 0.00002 -0.00041 -0.00039 -0.25719 D52 -1.44769 0.00000 0.00015 0.00118 0.00134 -1.44635 D53 -1.12672 -0.00007 -0.00008 -0.00535 -0.00542 -1.13215 D54 0.15669 -0.00011 -0.00006 -0.00539 -0.00544 0.15124 D55 -0.42998 0.00003 0.00004 -0.00068 -0.00064 -0.43062 D56 0.85343 -0.00001 0.00006 -0.00072 -0.00066 0.85277 D57 1.96793 -0.00002 -0.00027 -0.00414 -0.00443 1.96351 D58 1.25822 0.00000 -0.00019 -0.00333 -0.00353 1.25469 D59 0.73413 0.00002 -0.00009 -0.00028 -0.00037 0.73376 D60 0.02442 0.00004 0.00000 0.00053 0.00052 0.02494 D61 0.25225 0.00001 0.00003 0.00102 0.00105 0.25329 D62 1.31077 -0.00002 0.00013 0.00143 0.00156 1.31233 D63 -0.87439 0.00003 -0.00001 0.00122 0.00121 -0.87318 D64 0.18413 0.00000 0.00009 0.00163 0.00172 0.18585 D65 -0.99683 -0.00001 -0.00032 -0.00324 -0.00356 -1.00040 D66 -0.17477 -0.00002 -0.00026 -0.00253 -0.00279 -0.17756 D67 0.05894 0.00000 -0.00023 -0.00228 -0.00251 0.05643 D68 0.88100 -0.00001 -0.00017 -0.00157 -0.00174 0.87926 D69 2.37743 0.00005 0.00016 0.00313 0.00329 2.38072 D70 0.58325 0.00009 -0.00015 0.00186 0.00171 0.58496 D71 0.59554 0.00001 0.00029 0.00256 0.00284 0.59839 D72 -1.19864 0.00005 -0.00002 0.00128 0.00127 -1.19737 D73 -0.59214 0.00002 -0.00014 -0.00019 -0.00033 -0.59247 D74 0.64342 0.00002 -0.00005 0.00088 0.00084 0.64425 D75 -1.46373 0.00001 -0.00020 -0.00134 -0.00154 -1.46527 D76 -0.22817 0.00001 -0.00010 -0.00027 -0.00037 -0.22854 D77 -0.88148 0.00004 0.00012 0.00169 0.00181 -0.87968 D78 0.16653 0.00002 0.00005 0.00056 0.00061 0.16714 D79 0.22421 0.00001 0.00008 0.00038 0.00046 0.22466 D80 1.27221 -0.00001 0.00001 -0.00075 -0.00074 1.27147 D81 1.29095 0.00001 0.00014 0.00137 0.00151 1.29247 D82 0.21064 -0.00002 0.00010 -0.00024 -0.00014 0.21050 D83 0.22736 0.00000 0.00010 0.00038 0.00048 0.22784 D84 -0.85296 -0.00004 0.00006 -0.00123 -0.00117 -0.85413 D85 -0.59617 -0.00004 0.00001 -0.00029 -0.00028 -0.59644 D86 0.61537 -0.00004 -0.00014 -0.00205 -0.00220 0.61317 D87 -1.43300 -0.00001 0.00009 0.00148 0.00157 -1.43143 D88 -0.22147 -0.00001 -0.00007 -0.00028 -0.00035 -0.22182 D89 -2.11308 0.00010 0.00015 0.00427 0.00442 -2.10867 D90 0.11787 0.00000 0.00009 0.00158 0.00167 0.11954 D91 -1.40465 0.00012 0.00006 0.00421 0.00427 -1.40038 D92 0.82631 0.00002 0.00001 0.00152 0.00152 0.82783 D93 0.43652 -0.00002 -0.00019 -0.00193 -0.00212 0.43439 D94 -0.27724 -0.00001 -0.00041 -0.00504 -0.00545 -0.28268 D95 -0.43018 0.00000 0.00011 0.00169 0.00179 -0.42839 D96 -1.14393 0.00000 -0.00012 -0.00142 -0.00153 -1.14546 D97 3.13247 -0.00001 0.00009 0.00199 0.00207 3.13454 D98 -0.00890 -0.00001 0.00007 0.00202 0.00210 -0.00681 D99 0.00058 -0.00002 -0.00001 -0.00037 -0.00037 0.00021 D100 -3.14079 -0.00002 -0.00002 -0.00033 -0.00035 -3.14114 D101 -3.13215 0.00001 -0.00003 -0.00208 -0.00211 -3.13426 D102 0.01116 -0.00002 -0.00017 -0.00274 -0.00292 0.00825 D103 -0.00027 0.00002 0.00007 0.00026 0.00033 0.00006 D104 -3.14014 -0.00001 -0.00008 -0.00040 -0.00048 -3.14063 D105 -0.00064 0.00001 -0.00002 0.00034 0.00031 -0.00033 D106 3.14082 0.00001 0.00000 0.00022 0.00022 3.14104 D107 3.14072 0.00001 -0.00001 0.00030 0.00029 3.14101 D108 -0.00100 0.00001 0.00001 0.00018 0.00020 -0.00081 D109 0.00003 -0.00001 -0.00009 -0.00013 -0.00022 -0.00019 D110 -3.14060 -0.00002 -0.00010 -0.00027 -0.00037 -3.14097 D111 3.13981 0.00002 0.00006 0.00057 0.00063 3.14044 D112 -0.00081 0.00001 0.00006 0.00042 0.00048 -0.00033 D113 0.00038 0.00000 0.00000 -0.00019 -0.00020 0.00018 D114 3.14143 0.00001 0.00003 -0.00001 0.00002 3.14145 D115 -3.14108 0.00000 -0.00002 -0.00008 -0.00010 -3.14118 D116 -0.00003 0.00001 0.00001 0.00011 0.00012 0.00009 D117 -0.00008 0.00000 0.00006 0.00010 0.00016 0.00007 D118 -3.14114 -0.00001 0.00002 -0.00009 -0.00007 -3.14120 D119 3.14052 0.00001 0.00006 0.00024 0.00031 3.14083 D120 -0.00053 0.00000 0.00003 0.00006 0.00008 -0.00045 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.024737 0.001800 NO RMS Displacement 0.005280 0.001200 NO Predicted change in Energy=-6.912506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:15:11 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.375226 -0.491188 -0.059041 2 29 0 -0.617408 0.620016 6.445053 3 29 0 1.842452 -1.337393 3.990126 4 29 0 -1.575119 1.167835 4.246937 5 29 0 -0.625904 -1.105112 4.290768 6 29 0 0.279275 -1.851556 2.029972 7 29 0 -1.095861 0.142005 2.039311 8 29 0 0.033460 2.286040 2.589505 9 29 0 1.455374 0.301641 2.078983 10 29 0 0.919658 0.917020 4.514877 11 7 0 0.175739 -0.246350 -2.081938 12 6 0 0.967522 0.636122 -2.751579 13 6 0 -0.742567 -0.966862 -2.782880 14 6 0 0.868572 0.827712 -4.138422 15 1 0 1.685648 1.188679 -2.153282 16 6 0 -0.900136 -0.830628 -4.170943 17 1 0 -1.352911 -1.657612 -2.209118 18 6 0 -0.081229 0.082133 -4.862643 19 1 0 1.519761 1.542425 -4.631733 20 1 0 -1.645657 -1.425102 -4.689500 21 1 0 -0.180585 0.209371 -5.937048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.672581 0.000000 3 Cu 4.389142 3.988612 0.000000 4 Cu 5.009756 2.459477 4.245223 0.000000 5 Cu 4.505552 2.759906 2.497423 2.463578 0.000000 6 Cu 2.494751 5.138642 2.559314 4.179765 2.547102 7 Cu 2.639718 4.457350 3.824655 2.481054 2.616337 8 Cu 3.852869 4.250237 4.285261 2.566123 3.850840 9 Cu 2.523182 4.843589 2.547298 3.825468 3.347038 10 Cu 4.816657 2.485228 2.491845 2.521630 2.554996 11 N 2.047401 8.607511 6.390482 6.717149 6.480084 12 C 2.978490 9.332218 7.078902 7.465050 7.427352 13 C 2.982453 9.364219 7.259010 7.393809 7.075961 14 C 4.315581 10.689304 8.468142 8.740799 8.776133 15 H 2.987474 8.919574 6.644327 7.183024 7.220147 16 C 4.318508 10.718380 8.624480 8.678143 8.470602 17 H 2.994968 8.979044 6.981655 7.050757 6.563712 18 C 4.859181 11.333172 9.169903 9.294886 9.246142 19 H 5.133717 11.318724 9.095819 9.410068 9.551144 20 H 5.137832 11.367413 9.354705 9.305278 9.043644 21 H 5.945644 12.396607 10.248607 10.323611 10.321550 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.421853 0.000000 8 Cu 4.182488 2.484948 0.000000 9 Cu 2.453950 2.556533 2.494056 0.000000 10 Cu 3.774898 3.285026 2.523217 2.568903 0.000000 11 N 4.415338 4.330413 5.315602 4.387599 6.739794 12 C 5.433733 5.239688 5.667617 4.866642 7.272041 13 C 4.999039 4.960638 6.328200 5.484320 7.718113 14 C 6.750914 6.518710 6.934633 6.267154 8.653911 15 H 5.359153 5.139081 5.140813 4.330350 6.717506 16 C 6.394111 6.289005 7.502592 6.774367 9.044855 17 H 4.546595 4.621022 6.364055 5.487527 7.550193 18 C 7.167793 6.976391 7.772057 7.113052 9.467666 19 H 7.578669 7.301060 7.410016 6.824764 9.187586 20 H 7.002751 6.930728 8.341218 7.642670 9.838035 21 H 8.242105 8.028983 8.778410 8.181787 10.533473 11 12 13 14 15 11 N 0.000000 12 C 1.361652 0.000000 13 C 1.361523 2.344129 0.000000 14 C 2.421313 1.403507 2.766543 0.000000 15 H 2.084280 1.085810 3.307413 2.176854 0.000000 16 C 2.421329 2.766604 1.403605 2.424763 3.851602 17 H 2.084372 3.307550 1.085752 3.851498 4.163812 18 C 2.811806 2.421440 2.421398 1.408015 3.418616 19 H 3.392280 2.159012 3.851351 1.085457 2.509059 20 H 3.392097 3.851348 2.158878 3.420556 4.935772 21 H 3.898272 3.412841 3.412935 2.172126 4.331138 16 17 18 19 20 16 C 0.000000 17 H 2.176618 0.000000 18 C 1.407902 3.418344 0.000000 19 H 3.420469 4.935741 2.179207 0.000000 20 H 1.085404 2.508397 2.179259 4.339288 0.000000 21 H 2.172206 4.330986 1.086466 2.524294 2.524740 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3042189 0.0874502 0.0818836 Leave Link 202 at Wed Jul 30 17:15:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.8677617213 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:15:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 17:15:49 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:16:03 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.44925259107 Leave Link 401 at Wed Jul 30 17:16:28 2008, MaxMem= 1009254400 cpu: 54.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08241511785 DIIS: error= 4.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08241511785 IErMin= 1 ErrMin= 4.68D-04 ErrMax= 4.68D-04 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=3.81D-03 OVMax= 2.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -2210.08250248543 Delta-E= -0.000087367578 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08250248543 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 4.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.102D+01 Coeff: -0.248D-01 0.102D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=5.55D-04 DE=-8.74D-05 OVMax= 5.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 1.07D+00 E= -2210.08249987519 Delta-E= 0.000002610244 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08250248543 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 7.15D-05 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.760D+00 0.279D+00 Coeff: -0.391D-01 0.760D+00 0.279D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=4.38D-04 DE= 2.61D-06 OVMax= 3.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.10D-06 CP: 1.00D+00 1.07D+00 4.22D-01 E= -2210.08250425695 Delta-E= -0.000004381762 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08250425695 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.238D+00 0.134D+00 0.643D+00 Coeff: -0.150D-01 0.238D+00 0.134D+00 0.643D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=1.04D-04 DE=-4.38D-06 OVMax= 2.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 1.08D+00 4.43D-01 6.69D-01 E= -2210.08250429758 Delta-E= -0.000000040630 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08250429758 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.39D-06 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.487D-01 0.480D-01 0.494D+00 0.414D+00 Coeff: -0.455D-02 0.487D-01 0.480D-01 0.494D+00 0.414D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=5.90D-05 DE=-4.06D-08 OVMax= 1.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.08D+00 4.39D-01 7.95D-01 5.90D-01 E= -2210.08250436747 Delta-E= -0.000000069887 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08250436747 IErMin= 6 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03-0.177D-01 0.102D-01 0.278D+00 0.323D+00 0.407D+00 Coeff: -0.215D-03-0.177D-01 0.102D-01 0.278D+00 0.323D+00 0.407D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=1.64D-05 DE=-6.99D-08 OVMax= 2.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.52D-07 CP: 1.00D+00 1.08D+00 4.40D-01 8.14D-01 6.45D-01 CP: 6.48D-01 E= -2210.08250437787 Delta-E= -0.000000010408 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08250437787 IErMin= 7 ErrMin= 9.71D-07 ErrMax= 9.71D-07 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.161D-01 0.921D-03 0.956D-01 0.145D+00 0.245D+00 Coeff-Com: 0.529D+00 Coeff: 0.389D-03-0.161D-01 0.921D-03 0.956D-01 0.145D+00 0.245D+00 Coeff: 0.529D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=7.64D-06 DE=-1.04D-08 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.08D+00 4.48D-01 8.27D-01 6.35D-01 CP: 6.51D-01 7.86D-01 E= -2210.08250437859 Delta-E= -0.000000000718 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08250437859 IErMin= 8 ErrMin= 5.45D-07 ErrMax= 5.45D-07 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.865D-02-0.598D-03 0.259D-01 0.518D-01 0.102D+00 Coeff-Com: 0.384D+00 0.445D+00 Coeff: 0.299D-03-0.865D-02-0.598D-03 0.259D-01 0.518D-01 0.102D+00 Coeff: 0.384D+00 0.445D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=3.11D-06 DE=-7.18D-10 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.08D+00 4.49D-01 8.25D-01 6.52D-01 CP: 6.54D-01 7.99D-01 7.22D-01 E= -2210.08250437890 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08250437890 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.272D-02-0.917D-03-0.189D-02 0.662D-02 0.196D-01 Coeff-Com: 0.147D+00 0.329D+00 0.503D+00 Coeff: 0.132D-03-0.272D-02-0.917D-03-0.189D-02 0.662D-02 0.196D-01 Coeff: 0.147D+00 0.329D+00 0.503D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=1.29D-06 DE=-3.06D-10 OVMax= 8.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.08D+00 4.48D-01 8.26D-01 6.53D-01 CP: 6.68D-01 8.32D-01 8.51D-01 7.31D-01 E= -2210.08250437890 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08250437890 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-04 0.768D-04-0.548D-03-0.846D-02-0.828D-02-0.116D-01 Coeff-Com: 0.240D-01 0.150D+00 0.388D+00 0.467D+00 Coeff: 0.299D-04 0.768D-04-0.548D-03-0.846D-02-0.828D-02-0.116D-01 Coeff: 0.240D-01 0.150D+00 0.388D+00 0.467D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=6.97D-07 DE=-2.73D-12 OVMax= 4.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.08D+00 4.48D-01 8.26D-01 6.55D-01 CP: 6.72D-01 8.58D-01 8.83D-01 8.22D-01 8.35D-01 E= -2210.08250437887 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08250437890 IErMin=11 ErrMin= 6.09D-08 ErrMax= 6.09D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-05 0.649D-03-0.117D-03-0.511D-02-0.695D-02-0.122D-01 Coeff-Com: -0.174D-01 0.258D-01 0.159D+00 0.291D+00 0.566D+00 Coeff: -0.857D-05 0.649D-03-0.117D-03-0.511D-02-0.695D-02-0.122D-01 Coeff: -0.174D-01 0.258D-01 0.159D+00 0.291D+00 0.566D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.11D-07 DE= 3.55D-11 OVMax= 2.20D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.08D+00 4.48D-01 8.26D-01 6.56D-01 CP: 6.72D-01 8.70D-01 9.11D-01 8.65D-01 8.60D-01 CP: 8.91D-01 E= -2210.08250437887 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2210.08250437890 IErMin=12 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.480D-03 0.424D-04-0.196D-02-0.353D-02-0.622D-02 Coeff-Com: -0.192D-01-0.144D-01 0.340D-01 0.112D+00 0.416D+00 0.483D+00 Coeff: -0.132D-04 0.480D-03 0.424D-04-0.196D-02-0.353D-02-0.622D-02 Coeff: -0.192D-01-0.144D-01 0.340D-01 0.112D+00 0.416D+00 0.483D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=1.54D-07 DE=-9.09D-13 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -2210.08250438 A.U. after 12 cycles Convg = 0.7708D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521053429174D+03 PE=-1.266751032930D+04 EE= 5.294506634025D+03 Leave Link 502 at Wed Jul 30 17:24:13 2008, MaxMem= 1009254400 cpu: 1801.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 17:24:33 2008, MaxMem= 1009254400 cpu: 38.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 17:24:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 17:27:17 2008, MaxMem= 1009254400 cpu: 564.1 (Enter /share/apps//g03/l716.exe) Dipole = 5.99106663D-04-4.36763653D-02-3.95710129D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000084473 -0.000173110 -0.000114043 2 29 -0.000231361 -0.000244451 0.000049906 3 29 0.000058342 0.000120473 -0.000002687 4 29 -0.000019725 0.000081534 -0.000017427 5 29 -0.000010729 0.000186278 0.000146012 6 29 0.000142673 -0.000156891 -0.000146836 7 29 -0.000256483 -0.000052510 0.000017849 8 29 0.000229454 -0.000022773 0.000135402 9 29 -0.000121378 -0.000028737 -0.000189012 10 29 0.000232944 0.000226021 0.000029376 11 7 0.000127369 0.000094903 0.000064072 12 6 0.000027990 0.000005160 0.000073194 13 6 -0.000052552 0.000003111 -0.000031460 14 6 -0.000031710 -0.000020300 -0.000089924 15 1 -0.000004485 0.000020460 0.000018230 16 6 -0.000005486 -0.000013867 0.000026349 17 1 0.000010888 -0.000010200 0.000005234 18 6 0.000014371 0.000010745 0.000027122 19 1 -0.000012747 -0.000003751 0.000016754 20 1 -0.000006351 -0.000006294 -0.000014680 21 1 -0.000006551 -0.000015800 -0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256483 RMS 0.000102701 Leave Link 716 at Wed Jul 30 17:27:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162641 RMS 0.000033842 Search for a local minimum. Step number 111 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 Trust test= 1.60D+00 RLast= 4.91D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00034 0.00111 0.00150 0.00201 0.00276 Eigenvalues --- 0.00534 0.00724 0.00832 0.00895 0.01039 Eigenvalues --- 0.01258 0.01779 0.01932 0.02060 0.02068 Eigenvalues --- 0.02107 0.02128 0.02143 0.02187 0.02263 Eigenvalues --- 0.02368 0.02708 0.02988 0.03184 0.04024 Eigenvalues --- 0.04381 0.05866 0.06732 0.07569 0.08164 Eigenvalues --- 0.08947 0.09110 0.09614 0.09969 0.11024 Eigenvalues --- 0.11431 0.11571 0.13624 0.16000 0.16006 Eigenvalues --- 0.16033 0.16136 0.17037 0.22062 0.22480 Eigenvalues --- 0.24538 0.33181 0.33632 0.33961 0.33974 Eigenvalues --- 0.36410 0.41112 0.43899 0.45432 0.45965 Eigenvalues --- 0.54584 0.620481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.29277912D-06. Quartic linear search produced a step of 1.50620. Iteration 1 RMS(Cart)= 0.00851725 RMS(Int)= 0.00007006 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71440 -0.00004 -0.00089 0.00140 0.00051 4.71490 R2 4.98834 0.00006 0.00899 0.00015 0.00916 4.99751 R3 7.28087 0.00007 0.01138 0.00531 0.01668 7.29755 R4 4.76812 -0.00003 0.00235 -0.00112 0.00124 4.76937 R5 3.86903 -0.00009 0.00004 -0.00023 -0.00018 3.86884 R6 7.53738 0.00003 -0.01394 -0.00339 -0.01731 7.52008 R7 4.64774 -0.00001 -0.00289 0.00229 -0.00054 4.64720 R8 5.21547 -0.00010 -0.02205 -0.00799 -0.03010 5.18537 R9 4.69640 0.00016 0.00523 0.00242 0.00766 4.70406 R10 4.71945 0.00001 -0.00078 0.00124 0.00045 4.71990 R11 4.83640 0.00004 -0.00645 0.00056 -0.00588 4.83052 R12 4.81370 -0.00002 -0.00011 0.00094 0.00082 4.81452 R13 4.70890 0.00000 -0.00842 -0.00029 -0.00871 4.70020 R14 4.65549 -0.00001 0.00362 -0.00001 0.00362 4.65911 R15 4.68851 0.00002 -0.00347 0.00018 -0.00329 4.68522 R16 4.84927 0.00003 0.00306 0.00078 0.00382 4.85309 R17 4.76519 0.00008 -0.00167 0.00140 -0.00032 4.76487 R18 4.81332 0.00010 -0.00084 0.00032 -0.00054 4.81278 R19 4.94416 0.00000 -0.00315 0.00163 -0.00152 4.94264 R20 4.57664 0.00007 -0.00060 0.00110 0.00045 4.57709 R21 4.63729 0.00002 0.00279 0.00024 0.00304 4.64034 R22 4.69587 0.00008 0.00226 0.00150 0.00379 4.69966 R23 4.71308 -0.00006 -0.00081 -0.00032 -0.00111 4.71198 R24 4.76819 -0.00008 0.00091 -0.00204 -0.00116 4.76703 R25 4.85452 0.00011 0.00367 0.00206 0.00575 4.86027 R26 2.57315 -0.00002 0.00012 -0.00013 0.00000 2.57314 R27 2.57291 0.00004 -0.00002 0.00002 0.00000 2.57290 R28 2.65224 0.00006 0.00003 0.00010 0.00012 2.65237 R29 2.05188 0.00002 0.00007 0.00000 0.00007 2.05195 R30 2.65243 -0.00003 0.00003 -0.00003 0.00000 2.65242 R31 2.05177 0.00000 0.00004 -0.00001 0.00004 2.05181 R32 2.66076 -0.00001 0.00009 -0.00011 -0.00002 2.66074 R33 2.05122 -0.00002 -0.00007 0.00002 -0.00005 2.05117 R34 2.66055 -0.00001 -0.00014 0.00009 -0.00005 2.66050 R35 2.05112 0.00001 0.00005 -0.00001 0.00004 2.05116 R36 2.05312 0.00000 -0.00002 0.00003 0.00001 2.05313 A1 1.38373 0.00000 -0.00160 -0.00043 -0.00203 1.38170 A2 2.66552 0.00002 0.00439 -0.00327 0.00097 2.66649 A3 1.03518 0.00001 -0.00144 -0.00083 -0.00226 1.03292 A4 2.34958 -0.00001 0.00803 -0.00004 0.00797 2.35756 A5 2.19488 -0.00001 0.00117 0.00302 0.00421 2.19909 A6 2.57056 -0.00003 -0.00748 0.00343 -0.00400 2.56657 A7 1.36880 -0.00001 0.00183 0.00075 0.00255 1.37136 A8 1.01263 0.00002 0.00242 0.00073 0.00314 1.01577 A9 1.76532 0.00000 -0.00085 -0.00069 -0.00158 1.76374 A10 1.62311 0.00003 0.00388 0.00089 0.00477 1.62788 A11 1.45079 0.00001 0.00304 -0.00034 0.00271 1.45351 A12 1.07525 0.00002 0.00117 -0.00022 0.00095 1.07620 A13 1.68792 0.00004 0.00165 0.00024 0.00189 1.68981 A14 2.24968 0.00000 -0.00498 -0.00165 -0.00668 2.24300 A15 2.01553 0.00002 0.00391 0.00007 0.00396 2.01949 A16 1.74366 -0.00002 0.00066 -0.00007 0.00060 1.74426 A17 1.07600 0.00001 -0.00022 -0.00028 -0.00049 1.07551 A18 1.43267 0.00002 -0.00131 -0.00035 -0.00166 1.43101 A19 2.63605 0.00005 0.00219 0.00184 0.00402 2.64007 A20 1.95445 0.00003 0.00187 0.00151 0.00337 1.95782 A21 2.05385 -0.00001 -0.00297 0.00010 -0.00289 2.05095 A22 1.68935 0.00000 -0.00243 -0.00066 -0.00309 1.68625 A23 1.97307 0.00001 -0.00069 0.00009 -0.00061 1.97246 A24 2.10399 -0.00001 0.00074 -0.00051 0.00022 2.10421 A25 2.21069 -0.00001 0.00267 0.00002 0.00270 2.21338 A26 1.75024 -0.00003 -0.00175 -0.00041 -0.00215 1.74808 A27 1.46606 -0.00001 0.00257 -0.00004 0.00254 1.46860 A28 1.10379 0.00000 -0.00037 -0.00118 -0.00153 1.10226 A29 2.72418 -0.00002 0.00205 0.00129 0.00331 2.72749 A30 2.05965 -0.00001 -0.00034 0.00002 -0.00033 2.05932 A31 2.04144 0.00001 0.00164 -0.00024 0.00140 2.04284 A32 1.71035 -0.00003 0.00249 -0.00063 0.00186 1.71222 A33 2.04096 -0.00004 0.00024 0.00035 0.00059 2.04155 A34 1.75738 0.00000 -0.00119 -0.00095 -0.00214 1.75524 A35 1.67327 0.00003 -0.00170 -0.00028 -0.00198 1.67129 A36 1.71417 0.00002 0.00079 -0.00008 0.00070 1.71487 A37 1.07842 0.00001 -0.00025 -0.00112 -0.00137 1.07706 A38 1.43077 0.00004 -0.00283 0.00005 -0.00279 1.42799 A39 2.09279 0.00000 -0.00275 0.00026 -0.00248 2.09030 A40 2.48075 0.00002 -0.00120 0.00086 -0.00038 2.48038 A41 2.03198 -0.00003 -0.00226 -0.00075 -0.00302 2.02897 A42 2.01416 0.00003 0.00013 0.00126 0.00137 2.01554 A43 1.70034 0.00002 -0.00343 -0.00026 -0.00368 1.69666 A44 2.02668 0.00000 0.00196 0.00098 0.00293 2.02961 A45 2.56220 -0.00009 -0.00373 -0.00228 -0.00602 2.55618 A46 2.01972 -0.00003 0.00148 0.00014 0.00162 2.02134 A47 2.04907 -0.00003 -0.00001 0.00027 0.00024 2.04931 A48 1.70055 -0.00003 0.00084 -0.00079 0.00006 1.70061 A49 2.10220 0.00004 -0.00258 0.00105 -0.00153 2.10067 A50 2.10725 -0.00006 0.00259 -0.00110 0.00148 2.10873 A51 2.07371 0.00002 0.00002 0.00005 0.00007 2.07377 A52 2.13344 -0.00005 -0.00016 0.00002 -0.00014 2.13329 A53 2.03019 0.00002 -0.00014 0.00009 -0.00005 2.03014 A54 2.11956 0.00003 0.00030 -0.00011 0.00020 2.11976 A55 2.13350 0.00001 0.00009 -0.00004 0.00005 2.13355 A56 2.03059 -0.00001 0.00032 -0.00015 0.00017 2.03076 A57 2.11910 0.00000 -0.00041 0.00019 -0.00022 2.11888 A58 2.07547 0.00001 0.00011 -0.00006 0.00005 2.07552 A59 2.09055 -0.00002 -0.00009 -0.00002 -0.00010 2.09044 A60 2.11717 0.00000 -0.00002 0.00008 0.00005 2.11722 A61 2.07543 -0.00001 -0.00005 -0.00003 -0.00008 2.07535 A62 2.09026 0.00002 0.00002 0.00007 0.00009 2.09035 A63 2.11750 0.00000 0.00003 -0.00005 -0.00002 2.11748 A64 2.07483 0.00002 0.00000 0.00006 0.00005 2.07488 A65 2.10403 0.00000 0.00001 0.00000 0.00001 2.10404 A66 2.10433 -0.00002 0.00000 -0.00006 -0.00006 2.10427 D1 -0.90510 0.00004 0.00042 0.00024 0.00065 -0.90445 D2 0.34446 0.00001 0.00271 0.00019 0.00291 0.34737 D3 2.61116 0.00000 -0.01664 0.00187 -0.01485 2.59632 D4 -2.42246 -0.00003 -0.01434 0.00182 -0.01259 -2.43505 D5 0.28420 -0.00003 -0.00219 -0.00150 -0.00369 0.28052 D6 -0.98994 0.00001 -0.00515 -0.00083 -0.00597 -0.99591 D7 -2.19555 0.00001 0.00733 -0.00572 0.00158 -2.19397 D8 2.81349 0.00005 0.00437 -0.00505 -0.00071 2.81279 D9 -0.65094 -0.00003 -0.00065 -0.00082 -0.00145 -0.65239 D10 0.39460 0.00000 -0.00182 -0.00038 -0.00219 0.39241 D11 2.28247 0.00000 0.01017 -0.00349 0.00666 2.28913 D12 -2.95517 0.00003 0.00899 -0.00306 0.00591 -2.94926 D13 1.43232 0.00000 -0.00135 0.00122 -0.00016 1.43216 D14 0.11216 0.00001 0.00621 0.00137 0.00752 0.11968 D15 -2.65225 -0.00002 0.00876 0.00127 0.00994 -2.64231 D16 2.31077 -0.00001 0.01632 0.00142 0.01762 2.32839 D17 -2.59327 0.00003 0.02587 0.00013 0.02604 -2.56723 D18 0.54092 0.00003 0.02961 -0.00052 0.02912 0.57005 D19 1.90898 -0.00002 0.00520 0.00461 0.00978 1.91876 D20 -1.24001 -0.00002 0.00895 0.00395 0.01287 -1.22715 D21 1.00739 -0.00002 0.00468 0.00322 0.00784 1.01523 D22 -2.14160 -0.00002 0.00842 0.00256 0.01093 -2.13067 D23 0.12711 0.00002 0.00398 0.00197 0.00600 0.13311 D24 -3.02188 0.00002 0.00772 0.00131 0.00908 -3.01280 D25 -0.51014 -0.00007 -0.00823 -0.00276 -0.01101 -0.52115 D26 0.49147 -0.00006 -0.00595 -0.00266 -0.00864 0.48283 D27 0.22213 0.00008 0.00836 0.00179 0.01009 0.23223 D28 -0.99173 0.00005 0.00597 0.00177 0.00779 -0.98394 D29 0.01227 0.00001 0.00372 0.00236 0.00609 0.01836 D30 -1.01356 -0.00003 0.00094 0.00061 0.00154 -1.01202 D31 1.53877 -0.00005 -0.00157 -0.00073 -0.00232 1.53645 D32 0.28218 -0.00002 -0.00300 -0.00194 -0.00487 0.27731 D33 -0.80413 -0.00002 0.00005 0.00000 0.00003 -0.80410 D34 0.20363 -0.00001 -0.00164 -0.00057 -0.00221 0.20142 D35 0.26044 0.00001 0.00077 0.00063 0.00139 0.26183 D36 1.26821 0.00002 -0.00091 0.00006 -0.00085 1.26735 D37 1.77730 0.00002 0.00614 0.00208 0.00822 1.78552 D38 0.61048 0.00002 0.00426 0.00263 0.00688 0.61735 D39 1.13357 -0.00002 0.00263 0.00085 0.00349 1.13706 D40 -0.03325 -0.00002 0.00075 0.00141 0.00215 -0.03110 D41 -2.03254 0.00003 0.00381 0.00056 0.00438 -2.02815 D42 0.08153 0.00007 0.00402 0.00320 0.00724 0.08877 D43 -1.29761 0.00000 0.00105 -0.00086 0.00020 -1.29742 D44 0.81645 0.00003 0.00127 0.00178 0.00306 0.81951 D45 -0.24989 -0.00001 -0.00161 -0.00053 -0.00214 -0.25203 D46 -1.45932 0.00001 -0.00314 -0.00098 -0.00412 -1.46344 D47 0.64239 -0.00001 -0.00133 -0.00102 -0.00235 0.64004 D48 -0.56703 0.00001 -0.00286 -0.00147 -0.00434 -0.57137 D49 0.56528 -0.00003 -0.00128 -0.00169 -0.00296 0.56232 D50 -0.62388 -0.00002 0.00131 -0.00169 -0.00037 -0.62425 D51 -0.25719 -0.00001 -0.00058 -0.00054 -0.00111 -0.25830 D52 -1.44635 -0.00001 0.00201 -0.00053 0.00149 -1.44487 D53 -1.13215 -0.00005 -0.00817 -0.00036 -0.00847 -1.14062 D54 0.15124 -0.00009 -0.00820 -0.00056 -0.00870 0.14255 D55 -0.43062 0.00003 -0.00096 0.00132 0.00035 -0.43027 D56 0.85277 -0.00001 -0.00099 0.00112 0.00013 0.85290 D57 1.96351 -0.00001 -0.00667 -0.00148 -0.00819 1.95531 D58 1.25469 0.00001 -0.00532 -0.00032 -0.00567 1.24901 D59 0.73376 0.00002 -0.00056 0.00121 0.00063 0.73439 D60 0.02494 0.00004 0.00078 0.00238 0.00315 0.02809 D61 0.25329 0.00001 0.00158 0.00062 0.00219 0.25549 D62 1.31233 -0.00002 0.00235 0.00022 0.00256 1.31489 D63 -0.87318 0.00002 0.00182 0.00001 0.00184 -0.87134 D64 0.18585 -0.00001 0.00259 -0.00038 0.00221 0.18806 D65 -1.00040 -0.00001 -0.00537 -0.00189 -0.00728 -1.00768 D66 -0.17756 -0.00003 -0.00420 -0.00269 -0.00690 -0.18447 D67 0.05643 0.00001 -0.00378 0.00063 -0.00316 0.05326 D68 0.87926 -0.00001 -0.00262 -0.00016 -0.00279 0.87648 D69 2.38072 0.00003 0.00495 0.00167 0.00661 2.38732 D70 0.58496 0.00007 0.00258 0.00053 0.00312 0.58808 D71 0.59839 -0.00001 0.00428 0.00097 0.00523 0.60362 D72 -1.19737 0.00003 0.00191 -0.00017 0.00174 -1.19563 D73 -0.59247 0.00002 -0.00050 -0.00195 -0.00243 -0.59490 D74 0.64425 0.00000 0.00126 -0.00194 -0.00067 0.64358 D75 -1.46527 0.00001 -0.00232 -0.00167 -0.00398 -1.46924 D76 -0.22854 -0.00001 -0.00056 -0.00166 -0.00222 -0.23076 D77 -0.87968 0.00004 0.00272 0.00170 0.00442 -0.87525 D78 0.16714 0.00002 0.00092 0.00062 0.00152 0.16866 D79 0.22466 0.00002 0.00069 0.00181 0.00250 0.22716 D80 1.27147 0.00000 -0.00112 0.00074 -0.00040 1.27108 D81 1.29247 0.00002 0.00228 0.00103 0.00331 1.29577 D82 0.21050 -0.00001 -0.00021 0.00027 0.00005 0.21055 D83 0.22784 0.00001 0.00073 0.00168 0.00241 0.23025 D84 -0.85413 -0.00002 -0.00176 0.00093 -0.00084 -0.85497 D85 -0.59644 -0.00005 -0.00042 -0.00295 -0.00335 -0.59980 D86 0.61317 -0.00004 -0.00331 -0.00276 -0.00607 0.60709 D87 -1.43143 -0.00003 0.00237 -0.00196 0.00042 -1.43101 D88 -0.22182 -0.00002 -0.00053 -0.00177 -0.00230 -0.22411 D89 -2.10867 0.00009 0.00665 0.00256 0.00921 -2.09946 D90 0.11954 0.00000 0.00252 0.00110 0.00360 0.12315 D91 -1.40038 0.00009 0.00643 0.00182 0.00826 -1.39212 D92 0.82783 0.00000 0.00230 0.00036 0.00265 0.83048 D93 0.43439 0.00000 -0.00320 0.00104 -0.00220 0.43219 D94 -0.28268 0.00000 -0.00820 -0.00103 -0.00920 -0.29189 D95 -0.42839 0.00000 0.00270 0.00139 0.00402 -0.42436 D96 -1.14546 0.00000 -0.00230 -0.00069 -0.00297 -1.14844 D97 3.13454 -0.00001 0.00312 -0.00061 0.00250 3.13705 D98 -0.00681 -0.00001 0.00316 -0.00069 0.00246 -0.00435 D99 0.00021 -0.00001 -0.00056 0.00004 -0.00053 -0.00032 D100 -3.14114 -0.00001 -0.00053 -0.00004 -0.00057 3.14148 D101 -3.13426 0.00001 -0.00317 0.00075 -0.00243 -3.13669 D102 0.00825 0.00000 -0.00439 0.00092 -0.00348 0.00477 D103 0.00006 0.00001 0.00049 0.00011 0.00060 0.00066 D104 -3.14063 0.00000 -0.00072 0.00028 -0.00044 -3.14107 D105 -0.00033 0.00000 0.00047 -0.00025 0.00022 -0.00011 D106 3.14104 0.00000 0.00033 -0.00009 0.00024 3.14128 D107 3.14101 0.00000 0.00044 -0.00017 0.00026 3.14128 D108 -0.00081 0.00000 0.00029 -0.00001 0.00028 -0.00052 D109 -0.00019 0.00000 -0.00034 -0.00003 -0.00036 -0.00056 D110 -3.14097 -0.00001 -0.00056 0.00012 -0.00044 -3.14140 D111 3.14044 0.00001 0.00094 -0.00021 0.00073 3.14117 D112 -0.00033 0.00001 0.00072 -0.00006 0.00066 0.00033 D113 0.00018 0.00000 -0.00030 0.00032 0.00002 0.00020 D114 3.14145 0.00000 0.00004 0.00020 0.00024 -3.14150 D115 -3.14118 0.00000 -0.00015 0.00016 0.00000 -3.14118 D116 0.00009 0.00000 0.00018 0.00003 0.00021 0.00030 D117 0.00007 -0.00001 0.00023 -0.00019 0.00004 0.00011 D118 -3.14120 -0.00001 -0.00010 -0.00007 -0.00017 -3.14137 D119 3.14083 0.00000 0.00046 -0.00034 0.00012 3.14095 D120 -0.00045 0.00000 0.00012 -0.00022 -0.00009 -0.00054 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.050954 0.001800 NO RMS Displacement 0.008511 0.001200 NO Predicted change in Energy=-8.537517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:27:40 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.368162 -0.486615 -0.059992 2 29 0 -0.617796 0.593052 6.448188 3 29 0 1.853817 -1.317694 3.983189 4 29 0 -1.580405 1.159590 4.257285 5 29 0 -0.615393 -1.108873 4.295778 6 29 0 0.289275 -1.844615 2.031594 7 29 0 -1.098966 0.140078 2.049162 8 29 0 0.018226 2.293229 2.597586 9 29 0 1.448946 0.319450 2.073534 10 29 0 0.916616 0.923724 4.516150 11 7 0 0.173516 -0.247788 -2.083980 12 6 0 0.972998 0.627648 -2.753703 13 6 0 -0.750137 -0.961367 -2.784988 14 6 0 0.876949 0.818355 -4.140938 15 1 0 1.694791 1.175185 -2.155140 16 6 0 -0.905162 -0.825583 -4.173379 17 1 0 -1.366322 -1.647005 -2.211303 18 6 0 -0.078135 0.079661 -4.865245 19 1 0 1.534439 1.527154 -4.634366 20 1 0 -1.654883 -1.414657 -4.692087 21 1 0 -0.175226 0.206268 -5.939937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670397 0.000000 3 Cu 4.386932 3.979453 0.000000 4 Cu 5.014557 2.459194 4.243342 0.000000 5 Cu 4.508582 2.743980 2.497662 2.465493 0.000000 6 Cu 2.495018 5.125554 2.556201 4.180269 2.546815 7 Cu 2.644567 4.448386 3.818964 2.479314 2.615531 8 Cu 3.861698 4.257025 4.281128 2.568143 3.854819 9 Cu 2.523840 4.846017 2.547733 3.827737 3.352607 10 Cu 4.819848 2.489284 2.487237 2.521459 2.554813 11 N 2.047304 8.609941 6.385816 6.728194 6.485765 12 C 2.977162 9.338449 7.067242 7.480427 7.431936 13 C 2.983553 9.364042 7.260562 7.401447 7.083584 14 C 4.314619 10.696477 8.456856 8.757008 8.781769 15 H 2.985158 8.927720 6.627127 7.200440 7.222756 16 C 4.319284 10.719739 8.624601 8.687518 8.478847 17 H 2.997179 8.975797 6.989240 7.054463 6.572334 18 C 4.859044 11.337926 9.164050 9.308255 9.253410 19 H 5.132287 11.328180 9.080606 9.428617 9.556039 20 H 5.139093 11.367153 9.358461 9.312549 9.052942 21 H 5.945512 12.402060 10.242455 10.337634 10.329240 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422091 0.000000 8 Cu 4.185160 2.486955 0.000000 9 Cu 2.455560 2.554334 2.493470 0.000000 10 Cu 3.772304 3.280656 2.522605 2.571944 0.000000 11 N 4.416017 4.341948 5.328972 4.385590 6.744357 12 C 5.429423 5.253406 5.685249 4.860425 7.276098 13 C 5.005993 4.970299 6.336789 5.484678 7.722581 14 C 6.748105 6.533118 6.951286 6.260651 8.657820 15 H 5.350084 5.152929 5.162296 4.321389 6.721227 16 C 6.400531 6.300006 7.511698 6.773245 9.049137 17 H 4.558752 4.627819 6.369289 5.491130 7.555070 18 C 7.169673 6.989619 7.784794 7.108876 9.471670 19 H 7.573261 7.316307 7.428789 6.816287 9.191179 20 H 7.012310 6.940510 8.347877 7.642938 9.842371 21 H 8.244221 8.042597 8.791026 8.177191 10.537391 11 12 13 14 15 11 N 0.000000 12 C 1.361650 0.000000 13 C 1.361522 2.344172 0.000000 14 C 2.421272 1.403572 2.766481 0.000000 15 H 2.084273 1.085846 3.307452 2.177060 0.000000 16 C 2.421360 2.766739 1.403603 2.424769 3.851769 17 H 2.084496 3.307668 1.085772 3.851462 4.163932 18 C 2.811758 2.421523 2.421321 1.408003 3.418788 19 H 3.392197 2.158986 3.851263 1.085431 2.509215 20 H 3.392175 3.851506 2.158950 3.420567 4.935960 21 H 3.898229 3.412926 3.412857 2.172123 4.331334 16 17 18 19 20 16 C 0.000000 17 H 2.176499 0.000000 18 C 1.407878 3.418218 0.000000 19 H 3.420459 4.935681 2.179205 0.000000 20 H 1.085425 2.508295 2.179244 4.339281 0.000000 21 H 2.172153 4.330825 1.086471 2.524324 2.524660 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3046193 0.0873387 0.0818558 Leave Link 202 at Wed Jul 30 17:27:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.7325351270 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:28:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 17:28:21 2008, MaxMem= 1009254400 cpu: 29.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:28:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.48513935636 Leave Link 401 at Wed Jul 30 17:28:56 2008, MaxMem= 1009254400 cpu: 50.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08228483146 DIIS: error= 8.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08228483146 IErMin= 1 ErrMin= 8.35D-04 ErrMax= 8.35D-04 EMaxC= 1.00D-01 BMatC= 9.45D-05 BMatP= 9.45D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=5.90D-03 OVMax= 3.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-04 CP: 9.99D-01 E= -2210.08250881844 Delta-E= -0.000223986972 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08250881844 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 9.45D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.267D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.266D-01 0.103D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=7.05D-04 DE=-2.24D-04 OVMax= 9.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.70D-05 CP: 9.99D-01 1.06D+00 E= -2210.08250324162 Delta-E= 0.000005576813 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08250881844 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.72D-06 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: -0.426D-01 0.757D+00 0.285D+00 Coeff-En: 0.000D+00 0.702D+00 0.298D+00 Coeff: -0.207D-01 0.729D+00 0.292D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=6.06D-04 DE= 5.58D-06 OVMax= 5.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 9.99D-01 1.07D+00 4.07D-01 E= -2210.08251362701 Delta-E= -0.000010385385 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08251362701 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.168D+00 0.158D+00 0.688D+00 Coeff: -0.135D-01 0.168D+00 0.158D+00 0.688D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.55D-04 DE=-1.04D-05 OVMax= 4.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.24D-06 CP: 9.99D-01 1.07D+00 4.73D-01 6.61D-01 E= -2210.08251386259 Delta-E= -0.000000235582 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08251386259 IErMin= 5 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.245D-01 0.755D-01 0.526D+00 0.379D+00 Coeff: -0.433D-02 0.245D-01 0.755D-01 0.526D+00 0.379D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=7.27D-05 DE=-2.36D-07 OVMax= 2.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 9.99D-01 1.07D+00 4.72D-01 7.82D-01 5.94D-01 E= -2210.08251406630 Delta-E= -0.000000203713 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08251406630 IErMin= 6 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03-0.259D-01 0.243D-01 0.285D+00 0.296D+00 0.421D+00 Coeff: -0.120D-03-0.259D-01 0.243D-01 0.285D+00 0.296D+00 0.421D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.82D-05 DE=-2.04D-07 OVMax= 5.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 9.99D-01 1.07D+00 4.75D-01 8.22D-01 6.16D-01 CP: 6.88D-01 E= -2210.08251409129 Delta-E= -0.000000024985 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08251409129 IErMin= 7 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.202D-01 0.496D-02 0.994D-01 0.140D+00 0.247D+00 Coeff-Com: 0.529D+00 Coeff: 0.544D-03-0.202D-01 0.496D-02 0.994D-01 0.140D+00 0.247D+00 Coeff: 0.529D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=1.14D-05 DE=-2.50D-08 OVMax= 3.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 9.99D-01 1.07D+00 4.82D-01 8.32D-01 6.24D-01 CP: 6.78D-01 8.85D-01 E= -2210.08251409398 Delta-E= -0.000000002696 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08251409398 IErMin= 8 ErrMin= 7.16D-07 ErrMax= 7.16D-07 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.898D-02-0.217D-03 0.196D-01 0.414D-01 0.841D-01 Coeff-Com: 0.347D+00 0.517D+00 Coeff: 0.367D-03-0.898D-02-0.217D-03 0.196D-01 0.414D-01 0.841D-01 Coeff: 0.347D+00 0.517D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=6.18D-06 DE=-2.70D-09 OVMax= 2.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 9.99D-01 1.07D+00 4.84D-01 8.31D-01 6.44D-01 CP: 6.85D-01 9.19D-01 8.87D-01 E= -2210.08251409451 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08251409451 IErMin= 9 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.182D-02-0.155D-02-0.911D-02-0.306D-02 0.427D-02 Coeff-Com: 0.107D+00 0.426D+00 0.477D+00 Coeff: 0.145D-03-0.182D-02-0.155D-02-0.911D-02-0.306D-02 0.427D-02 Coeff: 0.107D+00 0.426D+00 0.477D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.77D-06 DE=-5.22D-10 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.72D-08 CP: 9.99D-01 1.07D+00 4.84D-01 8.34D-01 6.43D-01 CP: 7.09D-01 9.62D-01 1.05D+00 6.49D-01 E= -2210.08251409471 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08251409471 IErMin=10 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04 0.792D-03-0.974D-03-0.110D-01-0.122D-01-0.195D-01 Coeff-Com: -0.298D-02 0.193D+00 0.350D+00 0.503D+00 Coeff: 0.215D-04 0.792D-03-0.974D-03-0.110D-01-0.122D-01-0.195D-01 Coeff: -0.298D-02 0.193D+00 0.350D+00 0.503D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=1.25D-06 DE=-2.08D-10 OVMax= 9.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 9.99D-01 1.07D+00 4.84D-01 8.34D-01 6.46D-01 CP: 7.14D-01 9.95D-01 1.09D+00 7.41D-01 8.75D-01 E= -2210.08251409480 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08251409480 IErMin=11 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.987D-03-0.276D-03-0.531D-02-0.776D-02-0.151D-01 Coeff-Com: -0.298D-01 0.238D-01 0.135D+00 0.343D+00 0.556D+00 Coeff: -0.181D-04 0.987D-03-0.276D-03-0.531D-02-0.776D-02-0.151D-01 Coeff: -0.298D-01 0.238D-01 0.135D+00 0.343D+00 0.556D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=7.84D-07 DE=-8.37D-11 OVMax= 4.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 9.99D-01 1.07D+00 4.84D-01 8.35D-01 6.47D-01 CP: 7.13D-01 1.01D+00 1.13D+00 7.84D-01 8.73D-01 CP: 7.94D-01 E= -2210.08251409478 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2210.08251409480 IErMin=12 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.629D-03-0.204D-04-0.200D-02-0.391D-02-0.800D-02 Coeff-Com: -0.240D-01-0.148D-01 0.433D-01 0.164D+00 0.415D+00 0.430D+00 Coeff: -0.187D-04 0.629D-03-0.204D-04-0.200D-02-0.391D-02-0.800D-02 Coeff: -0.240D-01-0.148D-01 0.433D-01 0.164D+00 0.415D+00 0.430D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.66D-07 DE= 1.82D-11 OVMax= 1.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 9.99D-01 1.07D+00 4.84D-01 8.35D-01 6.47D-01 CP: 7.15D-01 1.01D+00 1.14D+00 8.05D-01 9.13D-01 CP: 8.90D-01 6.70D-01 E= -2210.08251409482 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2210.08251409482 IErMin=13 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-05 0.250D-03 0.552D-04-0.285D-03-0.121D-02-0.256D-02 Coeff-Com: -0.119D-01-0.165D-01 0.250D-02 0.512D-01 0.201D+00 0.313D+00 Coeff-Com: 0.465D+00 Coeff: -0.999D-05 0.250D-03 0.552D-04-0.285D-03-0.121D-02-0.256D-02 Coeff: -0.119D-01-0.165D-01 0.250D-02 0.512D-01 0.201D+00 0.313D+00 Coeff: 0.465D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=9.13D-08 DE=-4.46D-11 OVMax= 6.71D-07 SCF Done: E(RB+HF-LYP) = -2210.08251409 A.U. after 13 cycles Convg = 0.5525D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052082781D+03 PE=-1.266723831593D+04 EE= 5.294371183927D+03 Leave Link 502 at Wed Jul 30 17:37:12 2008, MaxMem= 1009254400 cpu: 1924.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 17:37:33 2008, MaxMem= 1009254400 cpu: 39.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 17:37:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 17:40:18 2008, MaxMem= 1009254400 cpu: 569.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.37450968D-04-3.99675149D-02-3.95844798D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000006031 -0.000115653 0.000018258 2 29 -0.000116705 -0.000121925 0.000084431 3 29 0.000197379 -0.000090021 0.000036286 4 29 0.000002025 0.000034068 -0.000044153 5 29 -0.000053586 0.000179204 0.000137392 6 29 0.000077807 -0.000046803 -0.000153552 7 29 -0.000192002 -0.000047390 -0.000197364 8 29 0.000098860 -0.000089806 0.000207273 9 29 -0.000112240 -0.000119429 -0.000222734 10 29 0.000097062 0.000332072 0.000064052 11 7 0.000000849 0.000177098 0.000076496 12 6 0.000006853 -0.000013967 0.000007446 13 6 0.000003935 -0.000105219 -0.000040227 14 6 -0.000015370 -0.000012967 -0.000022466 15 1 -0.000007179 0.000003628 -0.000001762 16 6 -0.000018342 -0.000010886 0.000029179 17 1 0.000005547 0.000029043 0.000022063 18 6 0.000034008 0.000011444 0.000003029 19 1 -0.000007479 0.000010202 -0.000001074 20 1 -0.000000325 0.000003062 -0.000001252 21 1 -0.000007128 -0.000005755 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332072 RMS 0.000096039 Leave Link 716 at Wed Jul 30 17:40:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110637 RMS 0.000027839 Search for a local minimum. Step number 112 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112 Trust test= 1.14D+00 RLast= 8.34D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00111 0.00153 0.00201 0.00275 Eigenvalues --- 0.00495 0.00712 0.00846 0.00889 0.01034 Eigenvalues --- 0.01238 0.01661 0.01921 0.02060 0.02068 Eigenvalues --- 0.02107 0.02127 0.02143 0.02187 0.02270 Eigenvalues --- 0.02366 0.02699 0.02990 0.03182 0.03987 Eigenvalues --- 0.04359 0.05847 0.06730 0.07569 0.08225 Eigenvalues --- 0.08933 0.09118 0.09617 0.10009 0.11040 Eigenvalues --- 0.11401 0.11546 0.13639 0.15999 0.16006 Eigenvalues --- 0.16049 0.16139 0.17036 0.22063 0.22479 Eigenvalues --- 0.24523 0.33181 0.33635 0.33962 0.33978 Eigenvalues --- 0.36410 0.41108 0.43901 0.45433 0.45968 Eigenvalues --- 0.54580 0.620391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.39958120D-06. Quartic linear search produced a step of 0.16414. Iteration 1 RMS(Cart)= 0.00112693 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71490 -0.00005 0.00008 0.00002 0.00010 4.71501 R2 4.99751 -0.00001 0.00150 0.00024 0.00175 4.99926 R3 7.29755 0.00003 0.00274 -0.00181 0.00092 7.29847 R4 4.76937 -0.00005 0.00020 -0.00114 -0.00093 4.76844 R5 3.86884 -0.00006 -0.00003 -0.00034 -0.00038 3.86847 R6 7.52008 0.00006 -0.00284 0.00215 -0.00069 7.51939 R7 4.64720 0.00002 -0.00009 0.00047 0.00039 4.64760 R8 5.18537 -0.00005 -0.00494 0.00052 -0.00443 5.18094 R9 4.70406 0.00008 0.00126 0.00130 0.00256 4.70663 R10 4.71990 0.00006 0.00007 0.00025 0.00032 4.72022 R11 4.83052 0.00008 -0.00097 0.00121 0.00025 4.83077 R12 4.81452 0.00004 0.00013 -0.00070 -0.00057 4.81395 R13 4.70020 0.00008 -0.00143 0.00046 -0.00096 4.69923 R14 4.65911 -0.00003 0.00059 -0.00018 0.00042 4.65952 R15 4.68522 0.00006 -0.00054 0.00009 -0.00045 4.68478 R16 4.85309 -0.00004 0.00063 0.00003 0.00065 4.85374 R17 4.76487 0.00005 -0.00005 0.00074 0.00067 4.76554 R18 4.81278 0.00009 -0.00009 0.00072 0.00063 4.81342 R19 4.94264 0.00004 -0.00025 -0.00033 -0.00058 4.94206 R20 4.57709 0.00004 0.00007 0.00148 0.00155 4.57864 R21 4.64034 -0.00002 0.00050 -0.00067 -0.00017 4.64017 R22 4.69966 0.00005 0.00062 0.00127 0.00189 4.70156 R23 4.71198 -0.00003 -0.00018 -0.00137 -0.00155 4.71043 R24 4.76703 -0.00008 -0.00019 -0.00031 -0.00050 4.76653 R25 4.86027 0.00011 0.00094 0.00170 0.00264 4.86291 R26 2.57314 -0.00001 0.00000 -0.00003 -0.00003 2.57312 R27 2.57290 0.00003 0.00000 0.00008 0.00008 2.57298 R28 2.65237 0.00001 0.00002 0.00003 0.00005 2.65242 R29 2.05195 0.00000 0.00001 0.00000 0.00001 2.05196 R30 2.65242 -0.00002 0.00000 -0.00005 -0.00005 2.65238 R31 2.05181 -0.00001 0.00001 -0.00001 0.00000 2.05181 R32 2.66074 -0.00001 0.00000 -0.00002 -0.00003 2.66072 R33 2.05117 0.00000 -0.00001 0.00000 -0.00001 2.05116 R34 2.66050 0.00002 -0.00001 0.00002 0.00002 2.66052 R35 2.05116 0.00000 0.00001 0.00000 0.00001 2.05116 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38170 0.00000 -0.00033 0.00024 -0.00009 1.38161 A2 2.66649 0.00001 0.00016 0.00024 0.00038 2.66687 A3 1.03292 0.00002 -0.00037 0.00044 0.00007 1.03299 A4 2.35756 -0.00002 0.00131 -0.00171 -0.00040 2.35716 A5 2.19909 -0.00001 0.00069 -0.00092 -0.00023 2.19886 A6 2.56657 -0.00002 -0.00066 0.00034 -0.00032 2.56625 A7 1.37136 0.00000 0.00042 -0.00031 0.00011 1.37147 A8 1.01577 0.00001 0.00052 -0.00022 0.00029 1.01606 A9 1.76374 -0.00001 -0.00026 -0.00009 -0.00036 1.76338 A10 1.62788 0.00001 0.00078 0.00007 0.00085 1.62873 A11 1.45351 -0.00002 0.00045 -0.00041 0.00004 1.45355 A12 1.07620 0.00000 0.00016 -0.00012 0.00003 1.07624 A13 1.68981 0.00001 0.00031 0.00040 0.00071 1.69052 A14 2.24300 0.00001 -0.00110 0.00043 -0.00067 2.24233 A15 2.01949 0.00000 0.00065 0.00019 0.00083 2.02032 A16 1.74426 -0.00002 0.00010 -0.00060 -0.00051 1.74375 A17 1.07551 0.00001 -0.00008 -0.00011 -0.00019 1.07532 A18 1.43101 0.00003 -0.00027 0.00077 0.00050 1.43151 A19 2.64007 0.00003 0.00066 0.00090 0.00156 2.64163 A20 1.95782 0.00003 0.00055 0.00043 0.00099 1.95881 A21 2.05095 0.00001 -0.00048 0.00024 -0.00023 2.05072 A22 1.68625 0.00001 -0.00051 0.00064 0.00014 1.68639 A23 1.97246 0.00000 -0.00010 0.00032 0.00022 1.97269 A24 2.10421 0.00000 0.00004 -0.00038 -0.00034 2.10387 A25 2.21338 -0.00001 0.00044 -0.00069 -0.00025 2.21313 A26 1.74808 0.00001 -0.00035 -0.00002 -0.00038 1.74771 A27 1.46860 -0.00001 0.00042 -0.00052 -0.00010 1.46850 A28 1.10226 0.00001 -0.00025 0.00028 0.00003 1.10228 A29 2.72749 -0.00003 0.00054 -0.00100 -0.00046 2.72703 A30 2.05932 -0.00001 -0.00005 -0.00029 -0.00034 2.05898 A31 2.04284 -0.00001 0.00023 -0.00001 0.00022 2.04306 A32 1.71222 -0.00005 0.00031 -0.00084 -0.00053 1.71169 A33 2.04155 -0.00004 0.00010 -0.00114 -0.00105 2.04050 A34 1.75524 0.00001 -0.00035 0.00024 -0.00011 1.75513 A35 1.67129 0.00003 -0.00032 0.00076 0.00044 1.67173 A36 1.71487 0.00003 0.00012 0.00026 0.00037 1.71524 A37 1.07706 0.00001 -0.00022 0.00038 0.00016 1.07721 A38 1.42799 0.00005 -0.00046 0.00075 0.00029 1.42828 A39 2.09030 0.00001 -0.00041 0.00074 0.00033 2.09063 A40 2.48038 0.00002 -0.00006 0.00040 0.00034 2.48071 A41 2.02897 -0.00003 -0.00049 -0.00005 -0.00054 2.02843 A42 2.01554 0.00001 0.00023 0.00052 0.00074 2.01628 A43 1.69666 0.00003 -0.00060 0.00055 -0.00005 1.69661 A44 2.02961 0.00000 0.00048 0.00002 0.00050 2.03011 A45 2.55618 -0.00006 -0.00099 -0.00084 -0.00183 2.55435 A46 2.02134 -0.00002 0.00027 -0.00015 0.00012 2.02146 A47 2.04931 -0.00002 0.00004 -0.00081 -0.00078 2.04854 A48 1.70061 -0.00003 0.00001 -0.00064 -0.00063 1.69998 A49 2.10067 0.00006 -0.00025 0.00042 0.00017 2.10084 A50 2.10873 -0.00007 0.00024 -0.00044 -0.00020 2.10853 A51 2.07377 0.00001 0.00001 0.00002 0.00003 2.07381 A52 2.13329 -0.00001 -0.00002 -0.00003 -0.00006 2.13324 A53 2.03014 0.00001 -0.00001 0.00001 0.00000 2.03014 A54 2.11976 0.00001 0.00003 0.00002 0.00005 2.11981 A55 2.13355 -0.00001 0.00001 -0.00001 0.00000 2.13355 A56 2.03076 -0.00003 0.00003 -0.00009 -0.00007 2.03069 A57 2.11888 0.00003 -0.00004 0.00010 0.00007 2.11894 A58 2.07552 0.00000 0.00001 0.00001 0.00002 2.07554 A59 2.09044 0.00000 -0.00002 -0.00002 -0.00004 2.09040 A60 2.11722 0.00000 0.00001 0.00001 0.00002 2.11724 A61 2.07535 -0.00001 -0.00001 -0.00001 -0.00002 2.07533 A62 2.09035 0.00001 0.00002 0.00004 0.00006 2.09040 A63 2.11748 0.00000 0.00000 -0.00003 -0.00003 2.11745 A64 2.07488 0.00001 0.00001 0.00002 0.00003 2.07490 A65 2.10404 0.00000 0.00000 0.00003 0.00003 2.10407 A66 2.10427 -0.00001 -0.00001 -0.00005 -0.00006 2.10422 D1 -0.90445 0.00001 0.00011 0.00062 0.00073 -0.90372 D2 0.34737 0.00000 0.00048 -0.00008 0.00040 0.34776 D3 2.59632 0.00000 -0.00244 0.00304 0.00060 2.59692 D4 -2.43505 -0.00001 -0.00207 0.00234 0.00027 -2.43478 D5 0.28052 -0.00002 -0.00060 0.00067 0.00007 0.28058 D6 -0.99591 0.00003 -0.00098 0.00121 0.00023 -0.99569 D7 -2.19397 0.00000 0.00026 0.00033 0.00059 -2.19338 D8 2.81279 0.00005 -0.00012 0.00086 0.00075 2.81353 D9 -0.65239 -0.00002 -0.00024 -0.00052 -0.00076 -0.65315 D10 0.39241 0.00001 -0.00036 -0.00019 -0.00055 0.39186 D11 2.28913 -0.00001 0.00109 -0.00160 -0.00051 2.28863 D12 -2.94926 0.00002 0.00097 -0.00127 -0.00030 -2.94955 D13 1.43216 0.00001 -0.00003 0.00014 0.00011 1.43227 D14 0.11968 -0.00001 0.00123 -0.00082 0.00041 0.12009 D15 -2.64231 -0.00001 0.00163 -0.00229 -0.00066 -2.64297 D16 2.32839 -0.00003 0.00289 -0.00324 -0.00036 2.32803 D17 -2.56723 0.00002 0.00427 -0.00246 0.00181 -2.56542 D18 0.57005 0.00000 0.00478 -0.00292 0.00187 0.57191 D19 1.91876 0.00000 0.00161 0.00016 0.00177 1.92053 D20 -1.22715 -0.00002 0.00211 -0.00029 0.00182 -1.22532 D21 1.01523 0.00000 0.00129 0.00029 0.00157 1.01680 D22 -2.13067 -0.00002 0.00179 -0.00017 0.00162 -2.12905 D23 0.13311 0.00002 0.00098 0.00176 0.00275 0.13586 D24 -3.01280 0.00000 0.00149 0.00131 0.00281 -3.00999 D25 -0.52115 -0.00002 -0.00181 -0.00055 -0.00235 -0.52350 D26 0.48283 -0.00004 -0.00142 -0.00075 -0.00217 0.48066 D27 0.23223 0.00004 0.00166 0.00119 0.00284 0.23507 D28 -0.98394 0.00003 0.00128 0.00059 0.00188 -0.98206 D29 0.01836 0.00001 0.00100 -0.00028 0.00073 0.01909 D30 -1.01202 -0.00002 0.00025 -0.00120 -0.00095 -1.01297 D31 1.53645 -0.00005 -0.00038 -0.00065 -0.00103 1.53542 D32 0.27731 -0.00002 -0.00080 0.00024 -0.00054 0.27676 D33 -0.80410 -0.00001 0.00001 -0.00037 -0.00036 -0.80446 D34 0.20142 0.00001 -0.00036 0.00003 -0.00033 0.20109 D35 0.26183 0.00001 0.00023 0.00035 0.00058 0.26241 D36 1.26735 0.00003 -0.00014 0.00075 0.00061 1.26797 D37 1.78552 0.00000 0.00135 -0.00026 0.00108 1.78660 D38 0.61735 0.00000 0.00113 -0.00011 0.00101 0.61837 D39 1.13706 -0.00001 0.00057 -0.00027 0.00030 1.13736 D40 -0.03110 -0.00001 0.00035 -0.00012 0.00023 -0.03087 D41 -2.02815 0.00001 0.00072 0.00026 0.00098 -2.02717 D42 0.08877 0.00004 0.00119 0.00095 0.00214 0.09091 D43 -1.29742 -0.00001 0.00003 -0.00010 -0.00006 -1.29748 D44 0.81951 0.00002 0.00050 0.00059 0.00110 0.82060 D45 -0.25203 0.00000 -0.00035 -0.00024 -0.00059 -0.25262 D46 -1.46344 0.00002 -0.00068 0.00013 -0.00055 -1.46399 D47 0.64004 0.00000 -0.00039 -0.00064 -0.00103 0.63902 D48 -0.57137 0.00002 -0.00071 -0.00027 -0.00098 -0.57235 D49 0.56232 -0.00002 -0.00049 -0.00009 -0.00057 0.56175 D50 -0.62425 -0.00002 -0.00006 -0.00047 -0.00053 -0.62478 D51 -0.25830 -0.00001 -0.00018 -0.00033 -0.00051 -0.25881 D52 -1.44487 -0.00002 0.00024 -0.00072 -0.00047 -1.44534 D53 -1.14062 -0.00001 -0.00139 -0.00134 -0.00272 -1.14334 D54 0.14255 -0.00006 -0.00143 -0.00167 -0.00309 0.13946 D55 -0.43027 0.00003 0.00006 -0.00047 -0.00042 -0.43069 D56 0.85290 -0.00001 0.00002 -0.00081 -0.00079 0.85211 D57 1.95531 0.00000 -0.00135 0.00033 -0.00102 1.95429 D58 1.24901 0.00002 -0.00093 0.00029 -0.00064 1.24837 D59 0.73439 0.00002 0.00010 0.00049 0.00060 0.73499 D60 0.02809 0.00003 0.00052 0.00046 0.00098 0.02907 D61 0.25549 0.00000 0.00036 0.00026 0.00062 0.25611 D62 1.31489 -0.00002 0.00042 -0.00052 -0.00010 1.31479 D63 -0.87134 0.00001 0.00030 0.00077 0.00107 -0.87027 D64 0.18806 -0.00001 0.00036 -0.00002 0.00034 0.18840 D65 -1.00768 -0.00001 -0.00120 0.00025 -0.00095 -1.00863 D66 -0.18447 -0.00002 -0.00113 -0.00006 -0.00119 -0.18566 D67 0.05326 0.00001 -0.00052 0.00050 -0.00002 0.05324 D68 0.87648 0.00000 -0.00046 0.00020 -0.00026 0.87621 D69 2.38732 0.00000 0.00108 -0.00004 0.00105 2.38837 D70 0.58808 0.00003 0.00051 0.00160 0.00211 0.59019 D71 0.60362 -0.00003 0.00086 -0.00094 -0.00009 0.60353 D72 -1.19563 0.00000 0.00029 0.00069 0.00098 -1.19465 D73 -0.59490 0.00003 -0.00040 0.00075 0.00036 -0.59455 D74 0.64358 -0.00002 -0.00011 0.00013 0.00002 0.64360 D75 -1.46924 0.00002 -0.00065 0.00088 0.00023 -1.46901 D76 -0.23076 -0.00002 -0.00036 0.00027 -0.00010 -0.23086 D77 -0.87525 0.00003 0.00073 0.00017 0.00090 -0.87436 D78 0.16866 0.00001 0.00025 0.00022 0.00047 0.16913 D79 0.22716 0.00003 0.00041 0.00006 0.00047 0.22763 D80 1.27108 0.00001 -0.00007 0.00011 0.00004 1.27112 D81 1.29577 0.00001 0.00054 -0.00046 0.00008 1.29585 D82 0.21055 0.00000 0.00001 -0.00083 -0.00082 0.20973 D83 0.23025 0.00002 0.00040 -0.00025 0.00015 0.23040 D84 -0.85497 0.00000 -0.00014 -0.00061 -0.00075 -0.85572 D85 -0.59980 -0.00004 -0.00055 -0.00089 -0.00144 -0.60124 D86 0.60709 -0.00003 -0.00100 -0.00018 -0.00118 0.60592 D87 -1.43101 -0.00004 0.00007 -0.00077 -0.00070 -1.43170 D88 -0.22411 -0.00003 -0.00038 -0.00006 -0.00043 -0.22455 D89 -2.09946 0.00005 0.00151 0.00072 0.00224 -2.09722 D90 0.12315 -0.00001 0.00059 0.00032 0.00091 0.12406 D91 -1.39212 0.00005 0.00136 0.00112 0.00248 -1.38965 D92 0.83048 -0.00001 0.00044 0.00071 0.00115 0.83163 D93 0.43219 0.00003 -0.00036 0.00042 0.00005 0.43224 D94 -0.29189 0.00003 -0.00151 0.00081 -0.00070 -0.29259 D95 -0.42436 0.00001 0.00066 -0.00051 0.00014 -0.42422 D96 -1.14844 0.00001 -0.00049 -0.00012 -0.00061 -1.14904 D97 3.13705 -0.00002 0.00041 -0.00049 -0.00008 3.13696 D98 -0.00435 -0.00002 0.00040 -0.00043 -0.00003 -0.00438 D99 -0.00032 0.00000 -0.00009 -0.00005 -0.00013 -0.00045 D100 3.14148 0.00000 -0.00009 0.00001 -0.00008 3.14140 D101 -3.13669 0.00001 -0.00040 0.00045 0.00005 -3.13664 D102 0.00477 0.00003 -0.00057 0.00057 0.00000 0.00478 D103 0.00066 -0.00001 0.00010 0.00001 0.00010 0.00076 D104 -3.14107 0.00001 -0.00007 0.00013 0.00005 -3.14101 D105 -0.00011 0.00000 0.00004 0.00004 0.00007 -0.00004 D106 3.14128 0.00000 0.00004 -0.00003 0.00001 3.14129 D107 3.14128 0.00000 0.00004 -0.00003 0.00002 3.14129 D108 -0.00052 0.00000 0.00005 -0.00010 -0.00005 -0.00057 D109 -0.00056 0.00001 -0.00006 0.00004 -0.00002 -0.00057 D110 -3.14140 0.00001 -0.00007 0.00000 -0.00007 -3.14147 D111 3.14117 -0.00001 0.00012 -0.00008 0.00004 3.14121 D112 0.00033 -0.00001 0.00011 -0.00012 -0.00002 0.00031 D113 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D114 -3.14150 0.00000 0.00004 0.00002 0.00006 -3.14144 D115 -3.14118 0.00000 0.00000 0.00009 0.00009 -3.14109 D116 0.00030 0.00000 0.00004 0.00009 0.00013 0.00043 D117 0.00011 -0.00001 0.00001 -0.00005 -0.00005 0.00007 D118 -3.14137 0.00000 -0.00003 -0.00006 -0.00009 -3.14146 D119 3.14095 -0.00001 0.00002 -0.00001 0.00001 3.14095 D120 -0.00054 0.00000 -0.00002 -0.00002 -0.00003 -0.00057 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006633 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.404267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:40:40 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.368955 -0.486877 -0.060229 2 29 0 -0.620544 0.589542 6.448033 3 29 0 1.855449 -1.314737 3.983013 4 29 0 -1.581406 1.158973 4.256878 5 29 0 -0.614152 -1.108768 4.295763 6 29 0 0.291449 -1.844650 2.031621 7 29 0 -1.099657 0.139037 2.049285 8 29 0 0.017794 2.293235 2.597618 9 29 0 1.448529 0.320717 2.072749 10 29 0 0.916043 0.924995 4.516802 11 7 0 0.174000 -0.247774 -2.083954 12 6 0 0.974124 0.626762 -2.754058 13 6 0 -0.750778 -0.960421 -2.784508 14 6 0 0.877713 0.817357 -4.141312 15 1 0 1.696728 1.173600 -2.155824 16 6 0 -0.906220 -0.824644 -4.172827 17 1 0 -1.367434 -1.645300 -2.210425 18 6 0 -0.078446 0.079599 -4.865127 19 1 0 1.535741 1.525419 -4.635069 20 1 0 -1.656764 -1.412961 -4.691213 21 1 0 -0.175812 0.206093 -5.939808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670477 0.000000 3 Cu 4.386664 3.979089 0.000000 4 Cu 5.014992 2.459403 4.243373 0.000000 5 Cu 4.508649 2.741636 2.497832 2.465713 0.000000 6 Cu 2.495074 5.124619 2.556332 4.181041 2.547150 7 Cu 2.645494 4.447639 3.819086 2.479077 2.615224 8 Cu 3.862186 4.258608 4.279457 2.568489 3.854436 9 Cu 2.523347 4.847313 2.547430 3.828002 3.352592 10 Cu 4.820985 2.490639 2.486727 2.521816 2.554711 11 N 2.047106 8.609715 6.385434 6.728041 6.485621 12 C 2.977102 9.339316 7.066419 7.481124 7.432003 13 C 2.983243 9.362647 7.260668 7.400195 7.083142 14 C 4.314521 10.697237 8.456148 8.757486 8.781790 15 H 2.985245 8.929571 6.625884 7.202023 7.223043 16 C 4.318984 10.718404 8.624658 8.686227 8.478387 17 H 2.996721 8.973364 6.989630 7.052358 6.571589 18 C 4.858818 11.337615 9.163717 9.307788 9.253168 19 H 5.132239 11.329632 9.079649 9.429613 9.556188 20 H 5.138792 11.365147 9.358818 9.310685 9.052364 21 H 5.945286 12.401751 10.242134 10.337122 10.328984 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.422912 0.000000 8 Cu 4.185371 2.487958 0.000000 9 Cu 2.455471 2.554762 2.492652 0.000000 10 Cu 3.773218 3.281679 2.522340 2.573341 0.000000 11 N 4.416081 4.342291 5.329000 4.384722 6.745072 12 C 5.429240 5.254574 5.686135 4.859711 7.277205 13 C 5.006316 4.969514 6.335949 5.483722 7.722836 14 C 6.747969 6.534033 6.952039 6.259954 8.658867 15 H 5.349705 5.154904 5.164070 4.320862 6.722738 16 C 6.400781 6.299268 7.510918 6.772290 9.049393 17 H 4.559231 4.626088 6.367747 5.490032 7.554884 18 C 7.169707 6.989671 7.784729 7.108018 9.472291 19 H 7.573003 7.317647 7.430038 6.815697 9.192457 20 H 7.012730 6.939263 8.346681 7.641967 9.842403 21 H 8.244244 8.042611 8.790977 8.176349 10.538010 11 12 13 14 15 11 N 0.000000 12 C 1.361635 0.000000 13 C 1.361564 2.344219 0.000000 14 C 2.421246 1.403600 2.766476 0.000000 15 H 2.084267 1.085851 3.307503 2.177121 0.000000 16 C 2.421372 2.766799 1.403577 2.424783 3.851833 17 H 2.084489 3.307672 1.085769 3.851452 4.163925 18 C 2.811730 2.421550 2.421291 1.407990 3.418831 19 H 3.392158 2.158981 3.851252 1.085426 2.509252 20 H 3.392220 3.851572 2.158964 3.420567 4.936031 21 H 3.898201 3.412963 3.412808 2.172130 4.331398 16 17 18 19 20 16 C 0.000000 17 H 2.176515 0.000000 18 C 1.407887 3.418218 0.000000 19 H 3.420473 4.935664 2.179202 0.000000 20 H 1.085430 2.508386 2.179236 4.339276 0.000000 21 H 2.172127 4.330810 1.086471 2.524357 2.524588 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3045974 0.0873316 0.0818605 Leave Link 202 at Wed Jul 30 17:40:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.6217606719 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:41:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 17:41:19 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:41:30 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 17:41:42 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08251197990 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08251197990 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.93D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=1.99D-03 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.63D-05 CP: 1.00D+00 E= -2210.08251628845 Delta-E= -0.000004308543 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08251628845 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-01 0.945D+00 Coeff: 0.552D-01 0.945D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=2.30D-04 DE=-4.31D-06 OVMax= 1.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.99D-06 CP: 1.00D+00 1.03D+00 E= -2210.08251579952 Delta-E= 0.000000488928 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08251628845 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 9.87D-07 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.738D+00 0.302D+00 Coeff: -0.398D-01 0.738D+00 0.302D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.64D-04 DE= 4.89D-07 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 1.05D+00 3.38D-01 E= -2210.08251645465 Delta-E= -0.000000655131 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08251645465 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.327D+00 0.162D+00 0.532D+00 Coeff: -0.213D-01 0.327D+00 0.162D+00 0.532D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.43D-05 DE=-6.55D-07 OVMax= 6.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.05D+00 3.82D-01 7.08D-01 E= -2210.08251646258 Delta-E= -0.000000007933 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08251646258 IErMin= 5 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.667D-01 0.490D-01 0.410D+00 0.480D+00 Coeff: -0.615D-02 0.667D-01 0.490D-01 0.410D+00 0.480D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=1.97D-05 DE=-7.93D-09 OVMax= 3.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.05D+00 3.81D-01 7.40D-01 6.69D-01 E= -2210.08251646543 Delta-E= -0.000000002849 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08251646543 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03-0.143D-01 0.394D-02 0.219D+00 0.390D+00 0.403D+00 Coeff: -0.549D-03-0.143D-01 0.394D-02 0.219D+00 0.390D+00 0.403D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=6.02D-06 DE=-2.85D-09 OVMax= 1.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.05D+00 3.84D-01 7.88D-01 7.21D-01 CP: 6.01D-01 E= -2210.08251646657 Delta-E= -0.000000001143 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08251646657 IErMin= 7 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.195D-01-0.418D-02 0.101D+00 0.217D+00 0.266D+00 Coeff-Com: 0.440D+00 Coeff: 0.419D-03-0.195D-01-0.418D-02 0.101D+00 0.217D+00 0.266D+00 Coeff: 0.440D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=3.28D-06 DE=-1.14D-09 OVMax= 3.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.72D-08 CP: 1.00D+00 1.05D+00 3.83D-01 8.06D-01 7.28D-01 CP: 5.76D-01 7.30D-01 E= -2210.08251646669 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08251646669 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 9.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.111D-01-0.376D-02 0.231D-01 0.672D-01 0.948D-01 Coeff-Com: 0.300D+00 0.529D+00 Coeff: 0.445D-03-0.111D-01-0.376D-02 0.231D-01 0.672D-01 0.948D-01 Coeff: 0.300D+00 0.529D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=8.13D-07 DE=-1.16D-10 OVMax= 2.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.05D+00 3.84D-01 8.10D-01 7.44D-01 CP: 5.78D-01 8.18D-01 7.34D-01 E= -2210.08251646665 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08251646669 IErMin= 9 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.349D-02-0.142D-02-0.352D-02 0.142D-02 0.130D-01 Coeff-Com: 0.103D+00 0.356D+00 0.535D+00 Coeff: 0.203D-03-0.349D-02-0.142D-02-0.352D-02 0.142D-02 0.130D-01 Coeff: 0.103D+00 0.356D+00 0.535D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.95D-07 DE= 4.37D-11 OVMax= 1.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.05D+00 3.85D-01 8.10D-01 7.49D-01 CP: 5.95D-01 8.12D-01 8.02D-01 9.09D-01 E= -2210.08251646667 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08251646669 IErMin=10 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 8.67D-13 BMatP= 3.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-04-0.304D-03-0.208D-03-0.610D-02-0.968D-02-0.695D-02 Coeff-Com: 0.565D-02 0.130D+00 0.395D+00 0.492D+00 Coeff: 0.546D-04-0.304D-03-0.208D-03-0.610D-02-0.968D-02-0.695D-02 Coeff: 0.565D-02 0.130D+00 0.395D+00 0.492D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.41D-07 DE=-2.55D-11 OVMax= 1.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.80D-09 CP: 1.00D+00 1.05D+00 3.85D-01 8.11D-01 7.48D-01 CP: 5.97D-01 8.35D-01 8.49D-01 9.53D-01 6.05D-01 E= -2210.08251646668 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2210.08251646669 IErMin=10 ErrMin= 2.81D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 8.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.560D-03 0.166D-03-0.392D-02-0.804D-02-0.995D-02 Coeff-Com: -0.176D-01 0.219D-01 0.169D+00 0.388D+00 0.460D+00 Coeff: -0.173D-05 0.560D-03 0.166D-03-0.392D-02-0.804D-02-0.995D-02 Coeff: -0.176D-01 0.219D-01 0.169D+00 0.388D+00 0.460D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=9.81D-08 DE=-1.00D-11 OVMax= 3.63D-07 SCF Done: E(RB+HF-LYP) = -2210.08251647 A.U. after 11 cycles Convg = 0.5340D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521052654791D+03 PE=-1.266701834590D+04 EE= 5.294261413966D+03 Leave Link 502 at Wed Jul 30 17:48:41 2008, MaxMem= 1009254400 cpu: 1613.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26018. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 17:49:04 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 17:49:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 17:51:53 2008, MaxMem= 1009254400 cpu: 583.1 (Enter /share/apps//g03/l716.exe) Dipole = 9.37842470D-05-3.94250176D-02-3.95824961D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000015054 -0.000096226 0.000042207 2 29 -0.000081859 -0.000089272 0.000042206 3 29 0.000196630 -0.000126694 0.000039068 4 29 0.000027202 0.000016093 -0.000036382 5 29 -0.000047618 0.000172435 0.000125083 6 29 0.000047135 0.000007452 -0.000133883 7 29 -0.000121895 -0.000054509 -0.000207663 8 29 0.000049713 -0.000100499 0.000209338 9 29 -0.000113716 -0.000129442 -0.000193367 10 29 0.000047781 0.000324153 0.000070670 11 7 -0.000036202 0.000160047 0.000052139 12 6 0.000002230 -0.000024515 -0.000012083 13 6 0.000028476 -0.000094821 -0.000019930 14 6 -0.000011486 -0.000002393 -0.000000715 15 1 -0.000009094 0.000002308 -0.000005798 16 6 -0.000015824 -0.000010636 0.000017674 17 1 0.000001721 0.000026213 0.000016919 18 6 0.000031526 0.000005704 -0.000001872 19 1 -0.000004689 0.000010302 -0.000006550 20 1 0.000000068 0.000004535 0.000004000 21 1 -0.000005152 -0.000000235 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324153 RMS 0.000088612 Leave Link 716 at Wed Jul 30 17:52:04 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097718 RMS 0.000024511 Search for a local minimum. Step number 113 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113 Trust test= 1.69D+00 RLast= 1.40D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00116 0.00159 0.00195 0.00277 Eigenvalues --- 0.00409 0.00666 0.00870 0.00920 0.00978 Eigenvalues --- 0.01264 0.01333 0.01928 0.02060 0.02068 Eigenvalues --- 0.02107 0.02126 0.02143 0.02187 0.02266 Eigenvalues --- 0.02357 0.02647 0.03003 0.03105 0.03562 Eigenvalues --- 0.04302 0.05319 0.06399 0.06839 0.07639 Eigenvalues --- 0.08511 0.09083 0.09426 0.09619 0.10900 Eigenvalues --- 0.11425 0.11611 0.13513 0.16004 0.16012 Eigenvalues --- 0.16028 0.16134 0.17044 0.22104 0.22470 Eigenvalues --- 0.24547 0.33181 0.33634 0.33962 0.33983 Eigenvalues --- 0.36410 0.41155 0.43904 0.45439 0.45943 Eigenvalues --- 0.54611 0.620511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12161981D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00378641 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71501 -0.00005 0.00021 0.00000 0.00021 4.71521 R2 4.99926 -0.00003 0.00350 -0.00179 0.00172 5.00097 R3 7.29847 0.00002 0.00185 -0.00056 0.00128 7.29976 R4 4.76844 -0.00005 -0.00186 -0.00125 -0.00311 4.76533 R5 3.86847 -0.00003 -0.00075 -0.00021 -0.00096 3.86750 R6 7.51939 0.00005 -0.00138 0.00375 0.00237 7.52176 R7 4.64760 0.00001 0.00079 0.00046 0.00125 4.64885 R8 5.18094 -0.00004 -0.00886 0.00271 -0.00615 5.17479 R9 4.70663 0.00004 0.00512 -0.00032 0.00480 4.71143 R10 4.72022 0.00005 0.00064 0.00038 0.00102 4.72124 R11 4.83077 0.00007 0.00050 0.00187 0.00237 4.83314 R12 4.81395 0.00005 -0.00114 0.00016 -0.00099 4.81296 R13 4.69923 0.00009 -0.00193 0.00283 0.00091 4.70014 R14 4.65952 -0.00003 0.00083 -0.00099 -0.00015 4.65937 R15 4.68478 0.00006 -0.00090 0.00078 -0.00012 4.68465 R16 4.85374 -0.00006 0.00131 -0.00030 0.00101 4.85475 R17 4.76554 0.00003 0.00135 0.00154 0.00289 4.76843 R18 4.81342 0.00007 0.00127 0.00103 0.00230 4.81571 R19 4.94206 0.00003 -0.00116 0.00008 -0.00108 4.94098 R20 4.57864 0.00001 0.00310 0.00104 0.00414 4.58278 R21 4.64017 -0.00004 -0.00033 -0.00166 -0.00200 4.63817 R22 4.70156 0.00003 0.00379 0.00116 0.00496 4.70652 R23 4.71043 -0.00002 -0.00309 -0.00111 -0.00420 4.70623 R24 4.76653 -0.00008 -0.00100 -0.00167 -0.00267 4.76386 R25 4.86291 0.00010 0.00528 0.00138 0.00666 4.86957 R26 2.57312 -0.00001 -0.00006 -0.00003 -0.00008 2.57304 R27 2.57298 0.00000 0.00016 0.00002 0.00018 2.57316 R28 2.65242 0.00000 0.00011 0.00000 0.00010 2.65252 R29 2.05196 -0.00001 0.00002 -0.00002 0.00000 2.05196 R30 2.65238 -0.00001 -0.00010 -0.00003 -0.00012 2.65225 R31 2.05181 -0.00001 -0.00001 -0.00001 -0.00002 2.05178 R32 2.66072 -0.00001 -0.00005 -0.00003 -0.00009 2.66063 R33 2.05116 0.00001 -0.00002 0.00002 0.00000 2.05116 R34 2.66052 0.00002 0.00003 0.00005 0.00008 2.66060 R35 2.05116 -0.00001 0.00002 -0.00002 0.00000 2.05117 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38161 -0.00001 -0.00018 0.00023 0.00004 1.38165 A2 2.66687 0.00001 0.00076 0.00019 0.00095 2.66782 A3 1.03299 0.00001 0.00015 -0.00003 0.00011 1.03310 A4 2.35716 -0.00002 -0.00080 -0.00172 -0.00252 2.35464 A5 2.19886 -0.00001 -0.00046 -0.00087 -0.00133 2.19753 A6 2.56625 -0.00002 -0.00064 0.00066 0.00002 2.56627 A7 1.37147 0.00000 0.00022 -0.00028 -0.00006 1.37141 A8 1.01606 0.00001 0.00058 -0.00032 0.00025 1.01631 A9 1.76338 -0.00001 -0.00072 -0.00005 -0.00077 1.76261 A10 1.62873 0.00000 0.00170 -0.00083 0.00086 1.62960 A11 1.45355 -0.00002 0.00008 -0.00121 -0.00112 1.45242 A12 1.07624 -0.00001 0.00007 -0.00041 -0.00034 1.07590 A13 1.69052 0.00000 0.00143 0.00010 0.00153 1.69205 A14 2.24233 0.00001 -0.00135 0.00078 -0.00058 2.24175 A15 2.02032 0.00000 0.00166 -0.00104 0.00062 2.02094 A16 1.74375 -0.00001 -0.00101 -0.00068 -0.00169 1.74206 A17 1.07532 0.00001 -0.00037 -0.00008 -0.00045 1.07487 A18 1.43151 0.00003 0.00100 0.00054 0.00154 1.43305 A19 2.64163 0.00002 0.00311 0.00056 0.00367 2.64530 A20 1.95881 0.00003 0.00197 0.00013 0.00209 1.96090 A21 2.05072 0.00001 -0.00047 0.00107 0.00060 2.05132 A22 1.68639 0.00001 0.00027 0.00071 0.00098 1.68737 A23 1.97269 0.00000 0.00045 0.00050 0.00094 1.97363 A24 2.10387 0.00001 -0.00069 -0.00011 -0.00080 2.10307 A25 2.21313 -0.00001 -0.00050 -0.00100 -0.00150 2.21164 A26 1.74771 0.00001 -0.00075 0.00012 -0.00063 1.74708 A27 1.46850 -0.00001 -0.00020 -0.00102 -0.00122 1.46728 A28 1.10228 0.00001 0.00005 -0.00033 -0.00028 1.10200 A29 2.72703 -0.00002 -0.00092 -0.00016 -0.00108 2.72595 A30 2.05898 0.00000 -0.00069 0.00010 -0.00059 2.05839 A31 2.04306 -0.00001 0.00043 -0.00009 0.00035 2.04340 A32 1.71169 -0.00005 -0.00106 -0.00126 -0.00232 1.70936 A33 2.04050 -0.00003 -0.00210 -0.00056 -0.00265 2.03785 A34 1.75513 0.00001 -0.00022 -0.00013 -0.00035 1.75478 A35 1.67173 0.00003 0.00088 0.00084 0.00171 1.67344 A36 1.71524 0.00002 0.00074 -0.00007 0.00067 1.71591 A37 1.07721 0.00000 0.00031 -0.00042 -0.00010 1.07711 A38 1.42828 0.00005 0.00058 0.00107 0.00164 1.42992 A39 2.09063 0.00001 0.00066 0.00097 0.00163 2.09226 A40 2.48071 0.00002 0.00068 0.00100 0.00168 2.48239 A41 2.02843 -0.00002 -0.00108 0.00019 -0.00090 2.02752 A42 2.01628 0.00001 0.00148 0.00115 0.00263 2.01891 A43 1.69661 0.00003 -0.00011 0.00128 0.00117 1.69778 A44 2.03011 -0.00001 0.00100 -0.00032 0.00067 2.03078 A45 2.55435 -0.00005 -0.00366 -0.00074 -0.00440 2.54995 A46 2.02146 -0.00002 0.00024 -0.00064 -0.00041 2.02105 A47 2.04854 -0.00002 -0.00155 -0.00054 -0.00209 2.04644 A48 1.69998 -0.00003 -0.00126 -0.00109 -0.00235 1.69763 A49 2.10084 0.00004 0.00033 0.00049 0.00083 2.10166 A50 2.10853 -0.00005 -0.00040 -0.00051 -0.00091 2.10763 A51 2.07381 0.00001 0.00007 0.00001 0.00007 2.07388 A52 2.13324 0.00000 -0.00011 0.00003 -0.00008 2.13316 A53 2.03014 0.00000 0.00001 0.00001 0.00002 2.03016 A54 2.11981 0.00000 0.00010 -0.00004 0.00006 2.11987 A55 2.13355 -0.00001 0.00000 -0.00003 -0.00004 2.13351 A56 2.03069 -0.00002 -0.00013 -0.00006 -0.00019 2.03050 A57 2.11894 0.00002 0.00014 0.00009 0.00023 2.11917 A58 2.07554 0.00000 0.00004 -0.00003 0.00001 2.07556 A59 2.09040 0.00000 -0.00008 0.00003 -0.00006 2.09035 A60 2.11724 0.00000 0.00004 0.00000 0.00004 2.11728 A61 2.07533 0.00000 -0.00004 0.00002 -0.00002 2.07531 A62 2.09040 0.00000 0.00011 -0.00001 0.00011 2.09051 A63 2.11745 0.00000 -0.00007 -0.00001 -0.00008 2.11737 A64 2.07490 0.00000 0.00005 0.00000 0.00005 2.07496 A65 2.10407 0.00000 0.00006 -0.00001 0.00005 2.10412 A66 2.10422 0.00000 -0.00011 0.00000 -0.00011 2.10411 D1 -0.90372 0.00000 0.00145 0.00061 0.00206 -0.90167 D2 0.34776 0.00000 0.00079 -0.00015 0.00064 0.34840 D3 2.59692 0.00000 0.00120 0.00306 0.00427 2.60119 D4 -2.43478 -0.00001 0.00054 0.00231 0.00285 -2.43193 D5 0.28058 -0.00002 0.00013 0.00069 0.00083 0.28141 D6 -0.99569 0.00003 0.00045 0.00125 0.00170 -0.99399 D7 -2.19338 0.00000 0.00118 0.00029 0.00147 -2.19191 D8 2.81353 0.00004 0.00149 0.00085 0.00234 2.81587 D9 -0.65315 -0.00002 -0.00152 -0.00089 -0.00240 -0.65555 D10 0.39186 0.00001 -0.00110 -0.00015 -0.00125 0.39061 D11 2.28863 -0.00001 -0.00101 -0.00202 -0.00303 2.28560 D12 -2.94955 0.00002 -0.00059 -0.00128 -0.00187 -2.95143 D13 1.43227 0.00001 0.00022 0.00089 0.00111 1.43338 D14 0.12009 -0.00002 0.00082 -0.00131 -0.00049 0.11960 D15 -2.64297 -0.00001 -0.00133 -0.00213 -0.00345 -2.64642 D16 2.32803 -0.00004 -0.00072 -0.00434 -0.00506 2.32298 D17 -2.56542 0.00001 0.00363 -0.01350 -0.00987 -2.57529 D18 0.57191 -0.00001 0.00373 -0.01492 -0.01119 0.56073 D19 1.92053 0.00000 0.00354 -0.01115 -0.00761 1.91293 D20 -1.22532 -0.00002 0.00364 -0.01257 -0.00892 -1.23424 D21 1.01680 0.00000 0.00314 -0.01068 -0.00755 1.00926 D22 -2.12905 -0.00002 0.00324 -0.01210 -0.00886 -2.13791 D23 0.13586 0.00002 0.00551 -0.00888 -0.00337 0.13249 D24 -3.00999 0.00000 0.00561 -0.01030 -0.00469 -3.01468 D25 -0.52350 -0.00001 -0.00471 0.00094 -0.00377 -0.52727 D26 0.48066 -0.00003 -0.00434 0.00014 -0.00420 0.47646 D27 0.23507 0.00003 0.00568 -0.00088 0.00480 0.23987 D28 -0.98206 0.00002 0.00376 -0.00065 0.00311 -0.97895 D29 0.01909 0.00000 0.00145 -0.00071 0.00074 0.01983 D30 -1.01297 -0.00002 -0.00191 -0.00088 -0.00279 -1.01577 D31 1.53542 -0.00004 -0.00207 -0.00018 -0.00225 1.53317 D32 0.27676 -0.00002 -0.00109 0.00075 -0.00034 0.27643 D33 -0.80446 -0.00001 -0.00073 -0.00025 -0.00097 -0.80543 D34 0.20109 0.00001 -0.00066 0.00025 -0.00041 0.20068 D35 0.26241 0.00001 0.00116 0.00032 0.00148 0.26390 D36 1.26797 0.00003 0.00122 0.00082 0.00204 1.27001 D37 1.78660 0.00000 0.00217 -0.00119 0.00098 1.78758 D38 0.61837 0.00000 0.00202 -0.00057 0.00145 0.61982 D39 1.13736 -0.00001 0.00060 -0.00064 -0.00003 1.13733 D40 -0.03087 -0.00001 0.00046 -0.00002 0.00044 -0.03043 D41 -2.02717 0.00001 0.00196 -0.00069 0.00127 -2.02590 D42 0.09091 0.00003 0.00428 0.00100 0.00529 0.09620 D43 -1.29748 -0.00001 -0.00013 -0.00079 -0.00092 -1.29840 D44 0.82060 0.00001 0.00219 0.00090 0.00309 0.82370 D45 -0.25262 0.00000 -0.00118 0.00005 -0.00113 -0.25375 D46 -1.46399 0.00003 -0.00109 0.00053 -0.00056 -1.46455 D47 0.63902 0.00000 -0.00205 -0.00031 -0.00236 0.63665 D48 -0.57235 0.00002 -0.00196 0.00017 -0.00180 -0.57415 D49 0.56175 -0.00001 -0.00114 -0.00053 -0.00167 0.56008 D50 -0.62478 -0.00002 -0.00107 -0.00131 -0.00237 -0.62715 D51 -0.25881 -0.00001 -0.00102 -0.00035 -0.00137 -0.26018 D52 -1.44534 -0.00002 -0.00095 -0.00113 -0.00207 -1.44741 D53 -1.14334 -0.00001 -0.00544 0.00070 -0.00473 -1.14807 D54 0.13946 -0.00004 -0.00618 0.00087 -0.00530 0.13416 D55 -0.43069 0.00003 -0.00084 0.00001 -0.00083 -0.43151 D56 0.85211 -0.00001 -0.00157 0.00018 -0.00140 0.85071 D57 1.95429 0.00000 -0.00205 0.00160 -0.00046 1.95383 D58 1.24837 0.00002 -0.00129 0.00183 0.00054 1.24891 D59 0.73499 0.00002 0.00119 0.00105 0.00224 0.73722 D60 0.02907 0.00003 0.00196 0.00128 0.00324 0.03231 D61 0.25611 0.00000 0.00125 -0.00002 0.00123 0.25734 D62 1.31479 -0.00002 -0.00020 -0.00099 -0.00119 1.31359 D63 -0.87027 0.00001 0.00214 0.00023 0.00236 -0.86791 D64 0.18840 -0.00002 0.00069 -0.00074 -0.00006 0.18834 D65 -1.00863 -0.00001 -0.00190 0.00069 -0.00121 -1.00985 D66 -0.18566 -0.00001 -0.00238 0.00024 -0.00215 -0.18781 D67 0.05324 0.00001 -0.00005 0.00098 0.00094 0.05418 D68 0.87621 0.00000 -0.00053 0.00052 0.00000 0.87621 D69 2.38837 0.00000 0.00210 -0.00017 0.00193 2.39031 D70 0.59019 0.00002 0.00422 0.00054 0.00477 0.59496 D71 0.60353 -0.00003 -0.00018 -0.00098 -0.00115 0.60238 D72 -1.19465 -0.00001 0.00195 -0.00026 0.00169 -1.19296 D73 -0.59455 0.00002 0.00071 0.00003 0.00075 -0.59380 D74 0.64360 -0.00002 0.00004 -0.00058 -0.00054 0.64306 D75 -1.46901 0.00002 0.00047 0.00037 0.00084 -1.46817 D76 -0.23086 -0.00002 -0.00020 -0.00025 -0.00045 -0.23130 D77 -0.87436 0.00003 0.00179 0.00036 0.00216 -0.87220 D78 0.16913 0.00001 0.00093 0.00032 0.00125 0.17038 D79 0.22763 0.00003 0.00094 0.00055 0.00150 0.22913 D80 1.27112 0.00001 0.00008 0.00051 0.00059 1.27171 D81 1.29585 0.00002 0.00016 -0.00019 -0.00002 1.29583 D82 0.20973 0.00000 -0.00164 -0.00036 -0.00199 0.20774 D83 0.23040 0.00002 0.00030 0.00023 0.00053 0.23093 D84 -0.85572 0.00001 -0.00150 0.00006 -0.00144 -0.85715 D85 -0.60124 -0.00004 -0.00288 -0.00185 -0.00473 -0.60597 D86 0.60592 -0.00002 -0.00235 -0.00066 -0.00301 0.60291 D87 -1.43170 -0.00004 -0.00139 -0.00175 -0.00314 -1.43485 D88 -0.22455 -0.00003 -0.00087 -0.00055 -0.00142 -0.22597 D89 -2.09722 0.00004 0.00447 0.00001 0.00449 -2.09273 D90 0.12406 -0.00001 0.00181 0.00007 0.00188 0.12593 D91 -1.38965 0.00004 0.00495 -0.00020 0.00475 -1.38490 D92 0.83163 -0.00002 0.00229 -0.00015 0.00214 0.83377 D93 0.43224 0.00003 0.00010 0.00056 0.00066 0.43289 D94 -0.29259 0.00003 -0.00140 0.00186 0.00046 -0.29212 D95 -0.42422 0.00001 0.00028 -0.00119 -0.00091 -0.42514 D96 -1.14904 0.00001 -0.00121 0.00010 -0.00111 -1.15015 D97 3.13696 -0.00002 -0.00016 -0.00122 -0.00139 3.13558 D98 -0.00438 -0.00002 -0.00006 -0.00126 -0.00132 -0.00570 D99 -0.00045 0.00001 -0.00027 0.00017 -0.00009 -0.00054 D100 3.14140 0.00001 -0.00016 0.00013 -0.00003 3.14137 D101 -3.13664 0.00001 0.00010 0.00114 0.00124 -3.13539 D102 0.00478 0.00003 0.00000 0.00166 0.00167 0.00644 D103 0.00076 -0.00001 0.00021 -0.00026 -0.00005 0.00071 D104 -3.14101 0.00001 0.00011 0.00027 0.00037 -3.14064 D105 -0.00004 0.00000 0.00014 -0.00013 0.00002 -0.00002 D106 3.14129 0.00000 0.00001 -0.00006 -0.00005 3.14123 D107 3.14129 0.00000 0.00003 -0.00008 -0.00005 3.14124 D108 -0.00057 0.00000 -0.00010 -0.00002 -0.00012 -0.00069 D109 -0.00057 0.00001 -0.00003 0.00030 0.00027 -0.00030 D110 -3.14147 0.00001 -0.00014 0.00036 0.00022 -3.14125 D111 3.14121 -0.00001 0.00008 -0.00025 -0.00018 3.14103 D112 0.00031 -0.00001 -0.00003 -0.00019 -0.00022 0.00009 D113 0.00022 0.00000 0.00004 0.00016 0.00020 0.00042 D114 -3.14144 0.00000 0.00012 -0.00008 0.00004 -3.14140 D115 -3.14109 0.00000 0.00018 0.00010 0.00027 -3.14082 D116 0.00043 0.00000 0.00025 -0.00014 0.00011 0.00054 D117 0.00007 -0.00001 -0.00010 -0.00024 -0.00034 -0.00027 D118 -3.14146 0.00000 -0.00017 0.00000 -0.00017 3.14156 D119 3.14095 -0.00001 0.00001 -0.00031 -0.00029 3.14066 D120 -0.00057 0.00000 -0.00006 -0.00007 -0.00013 -0.00070 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.025404 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-3.517485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:52:18 2008, MaxMem= 1009254400 cpu: 8.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.369632 -0.489874 -0.060738 2 29 0 -0.624934 0.589355 6.447008 3 29 0 1.851559 -1.319526 3.984023 4 29 0 -1.577838 1.166946 4.253774 5 29 0 -0.617999 -1.103817 4.294837 6 29 0 0.286408 -1.847213 2.031306 7 29 0 -1.099623 0.142707 2.047477 8 29 0 0.031237 2.292547 2.597334 9 29 0 1.449264 0.313870 2.071719 10 29 0 0.919736 0.923679 4.518750 11 7 0 0.173982 -0.247719 -2.083517 12 6 0 0.970668 0.630423 -2.752912 13 6 0 -0.747786 -0.963853 -2.784664 14 6 0 0.873826 0.821234 -4.140161 15 1 0 1.690862 1.179913 -2.154202 16 6 0 -0.903495 -0.827950 -4.172875 17 1 0 -1.361882 -1.651215 -2.210827 18 6 0 -0.079052 0.079882 -4.864542 19 1 0 1.529033 1.532287 -4.633374 20 1 0 -1.651615 -1.418866 -4.691811 21 1 0 -0.176672 0.206388 -5.939198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.671181 0.000000 3 Cu 4.386858 3.980343 0.000000 4 Cu 5.015247 2.460064 4.244534 0.000000 5 Cu 4.508145 2.738379 2.498370 2.465632 0.000000 6 Cu 2.495184 5.125020 2.557588 4.183292 2.548365 7 Cu 2.646401 4.447550 3.820709 2.479012 2.614653 8 Cu 3.862865 4.260447 4.275926 2.569026 3.852053 9 Cu 2.521702 4.849881 2.546906 3.827852 3.350473 10 Cu 4.824153 2.493182 2.487206 2.523344 2.554507 11 N 2.046595 8.608647 6.385772 6.725429 6.484099 12 C 2.977266 9.337353 7.068562 7.475051 7.429820 13 C 2.982122 9.362228 7.259354 7.400601 7.082074 14 C 4.314500 10.695241 8.458202 8.751475 8.779553 15 H 2.986039 8.927064 6.629542 7.193519 7.220551 16 C 4.317965 10.717661 8.623628 8.685779 8.477013 17 H 2.994952 8.973369 6.986586 7.055475 6.570895 18 C 4.858237 11.336168 9.164208 9.304394 9.251261 19 H 5.132479 11.327115 9.082752 9.421651 9.553624 20 H 5.137636 11.364872 9.356934 9.312108 9.051379 21 H 5.944705 12.400230 10.242678 10.333567 10.326998 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425103 0.000000 8 Cu 4.186062 2.490582 0.000000 9 Cu 2.454414 2.554743 2.490428 0.000000 10 Cu 3.777079 3.285562 2.520926 2.576864 0.000000 11 N 4.416196 4.340462 5.327634 4.382660 6.746721 12 C 5.430988 5.250496 5.680697 4.858634 7.277751 13 C 5.004343 4.969693 6.338527 5.481246 7.725494 14 C 6.749272 6.530066 6.947557 6.259073 8.659638 15 H 5.352986 5.149437 5.154551 4.320510 6.722244 16 C 6.398955 6.298684 7.513119 6.770095 9.051890 17 H 4.555323 4.628184 6.372790 5.486738 7.557980 18 C 7.169377 6.987239 7.783806 7.106491 9.473950 19 H 7.575163 7.312628 7.423242 6.815363 9.192552 20 H 7.009973 6.939828 8.350941 7.639579 9.845497 21 H 8.243825 8.040079 8.790203 8.174962 10.539700 11 12 13 14 15 11 N 0.000000 12 C 1.361592 0.000000 13 C 1.361658 2.344314 0.000000 14 C 2.421204 1.403655 2.766502 0.000000 15 H 2.084240 1.085851 3.307600 2.177208 0.000000 16 C 2.421372 2.766882 1.403512 2.424820 3.851915 17 H 2.084439 3.307646 1.085758 3.851458 4.163861 18 C 2.811663 2.421567 2.421255 1.407945 3.418861 19 H 3.392102 2.158996 3.851278 1.085426 2.509313 20 H 3.392284 3.851661 2.158971 3.420559 4.936119 21 H 3.898134 3.413006 3.412729 2.172122 4.331470 16 17 18 19 20 16 C 0.000000 17 H 2.176584 0.000000 18 C 1.407931 3.418267 0.000000 19 H 3.420522 4.935667 2.179187 0.000000 20 H 1.085431 2.508628 2.179228 4.339268 0.000000 21 H 2.172102 4.330839 1.086471 2.524403 2.524457 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3044641 0.0873354 0.0818664 Leave Link 202 at Wed Jul 30 17:52:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.3341036637 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:52:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 17:52:56 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:53:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2341.24228929567 Leave Link 401 at Wed Jul 30 17:53:34 2008, MaxMem= 1009254400 cpu: 57.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08246782541 DIIS: error= 4.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08246782541 IErMin= 1 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=4.28D-03 OVMax= 1.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 E= -2210.08251935576 Delta-E= -0.000051530346 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08251935576 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-02 0.994D+00 Coeff: 0.563D-02 0.994D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=5.68D-04 DE=-5.15D-05 OVMax= 5.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 1.04D+00 E= -2210.08251579031 Delta-E= 0.000003565451 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08251935576 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 6.93D-05 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.755D+00 0.288D+00 Coeff: -0.424D-01 0.755D+00 0.288D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=4.08D-04 DE= 3.57D-06 OVMax= 5.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.47D-06 CP: 1.00D+00 1.06D+00 3.61D-01 E= -2210.08252076236 Delta-E= -0.000004972052 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252076236 IErMin= 4 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.318D+00 0.158D+00 0.545D+00 Coeff: -0.215D-01 0.318D+00 0.158D+00 0.545D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.45D-04 DE=-4.97D-06 OVMax= 2.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.07D+00 4.01D-01 6.15D-01 E= -2210.08252084026 Delta-E= -0.000000077902 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252084026 IErMin= 5 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-02 0.795D-01 0.562D-01 0.440D+00 0.432D+00 Coeff: -0.716D-02 0.795D-01 0.562D-01 0.440D+00 0.432D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=6.45D-05 DE=-7.79D-08 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.07D+00 3.88D-01 6.76D-01 6.24D-01 E= -2210.08252089120 Delta-E= -0.000000050936 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252089120 IErMin= 6 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 9.58D-09 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-03-0.791D-02 0.805D-02 0.226D+00 0.327D+00 0.448D+00 Coeff: -0.880D-03-0.791D-02 0.805D-02 0.226D+00 0.327D+00 0.448D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=1.85D-05 DE=-5.09D-08 OVMax= 2.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 1.00D+00 1.07D+00 3.89D-01 7.22D-01 6.57D-01 CP: 6.47D-01 E= -2210.08252089973 Delta-E= -0.000000008530 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252089973 IErMin= 7 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 9.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.158D-01-0.106D-02 0.998D-01 0.179D+00 0.303D+00 Coeff-Com: 0.435D+00 Coeff: 0.249D-03-0.158D-01-0.106D-02 0.998D-01 0.179D+00 0.303D+00 Coeff: 0.435D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=1.07D-05 DE=-8.53D-09 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.07D+00 3.92D-01 7.34D-01 6.64D-01 CP: 6.15D-01 6.97D-01 E= -2210.08252090046 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252090046 IErMin= 8 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.892D-02-0.168D-02 0.252D-01 0.585D-01 0.116D+00 Coeff-Com: 0.292D+00 0.518D+00 Coeff: 0.304D-03-0.892D-02-0.168D-02 0.252D-01 0.585D-01 0.116D+00 Coeff: 0.292D+00 0.518D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.52D-06 DE=-7.35D-10 OVMax= 9.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.07D+00 3.94D-01 7.33D-01 6.80D-01 CP: 6.20D-01 7.06D-01 6.27D-01 E= -2210.08252090061 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08252090061 IErMin= 9 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.374D-02-0.106D-02 0.288D-02 0.122D-01 0.361D-01 Coeff-Com: 0.127D+00 0.362D+00 0.464D+00 Coeff: 0.169D-03-0.374D-02-0.106D-02 0.288D-02 0.122D-01 0.361D-01 Coeff: 0.127D+00 0.362D+00 0.464D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.09D-06 DE=-1.51D-10 OVMax= 4.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.07D+00 3.94D-01 7.34D-01 6.80D-01 CP: 6.35D-01 7.04D-01 7.04D-01 7.96D-01 E= -2210.08252090078 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08252090078 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.706D-03-0.439D-03-0.381D-02-0.457D-02-0.453D-03 Coeff-Com: 0.241D-01 0.149D+00 0.366D+00 0.470D+00 Coeff: 0.577D-04-0.706D-03-0.439D-03-0.381D-02-0.457D-02-0.453D-03 Coeff: 0.241D-01 0.149D+00 0.366D+00 0.470D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=6.39D-07 DE=-1.64D-10 OVMax= 2.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.07D+00 3.94D-01 7.34D-01 6.79D-01 CP: 6.38D-01 7.22D-01 7.48D-01 8.37D-01 7.03D-01 E= -2210.08252090072 Delta-E= 0.000000000054 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08252090078 IErMin=11 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 7.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-05 0.260D-03-0.585D-04-0.347D-02-0.559D-02-0.846D-02 Coeff-Com: -0.591D-02 0.346D-01 0.168D+00 0.326D+00 0.494D+00 Coeff: 0.747D-05 0.260D-03-0.585D-04-0.347D-02-0.559D-02-0.846D-02 Coeff: -0.591D-02 0.346D-01 0.168D+00 0.326D+00 0.494D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.46D-07 DE= 5.37D-11 OVMax= 1.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 1.07D+00 3.94D-01 7.34D-01 6.81D-01 CP: 6.36D-01 7.31D-01 7.60D-01 8.69D-01 7.72D-01 CP: 7.35D-01 E= -2210.08252090074 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2210.08252090078 IErMin=12 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-05 0.394D-03 0.771D-04-0.148D-02-0.316D-02-0.617D-02 Coeff-Com: -0.122D-01-0.155D-01 0.331D-01 0.118D+00 0.345D+00 0.542D+00 Coeff: -0.966D-05 0.394D-03 0.771D-04-0.148D-02-0.316D-02-0.617D-02 Coeff: -0.122D-01-0.155D-01 0.331D-01 0.118D+00 0.345D+00 0.542D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=9.84D-08 DE=-1.36D-11 OVMax= 7.35D-07 SCF Done: E(RB+HF-LYP) = -2210.08252090 A.U. after 12 cycles Convg = 0.5729D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054369764D+03 PE=-1.266644692613D+04 EE= 5.293975931806D+03 Leave Link 502 at Wed Jul 30 18:01:41 2008, MaxMem= 1009254400 cpu: 1861.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26019. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 18:02:02 2008, MaxMem= 1009254400 cpu: 38.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 18:02:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 18:04:46 2008, MaxMem= 1009254400 cpu: 569.9 (Enter /share/apps//g03/l716.exe) Dipole =-5.90019094D-04-3.95743053D-02-3.95788329D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000018926 -0.000052629 0.000058683 2 29 -0.000013345 -0.000028935 -0.000066819 3 29 0.000128801 -0.000134658 0.000031959 4 29 0.000100835 -0.000027562 -0.000025910 5 29 -0.000004019 0.000147571 0.000084658 6 29 -0.000028434 0.000108573 -0.000068284 7 29 -0.000006694 -0.000061698 -0.000167126 8 29 -0.000075246 -0.000101604 0.000171655 9 29 -0.000048801 -0.000117144 -0.000073756 10 29 -0.000033136 0.000227287 0.000078019 11 7 -0.000079226 0.000075016 -0.000009482 12 6 -0.000003152 -0.000031732 -0.000042048 13 6 0.000052105 -0.000016249 0.000025488 14 6 0.000009789 0.000010869 0.000040509 15 1 -0.000009573 0.000003740 -0.000008066 16 6 0.000002790 -0.000008447 -0.000016603 17 1 -0.000003600 0.000003751 -0.000001957 18 6 -0.000008048 -0.000005334 -0.000008926 19 1 -0.000002011 0.000004733 -0.000011229 20 1 0.000002639 -0.000001898 0.000009769 21 1 -0.000000603 0.000006350 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227287 RMS 0.000067203 Leave Link 716 at Wed Jul 30 18:04:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093002 RMS 0.000018547 Search for a local minimum. Step number 114 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114 Trust test= 1.26D+00 RLast= 3.68D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00119 0.00149 0.00191 0.00276 Eigenvalues --- 0.00400 0.00664 0.00829 0.00900 0.00941 Eigenvalues --- 0.01241 0.01305 0.01941 0.02059 0.02068 Eigenvalues --- 0.02106 0.02127 0.02143 0.02184 0.02244 Eigenvalues --- 0.02348 0.02577 0.02892 0.03005 0.03599 Eigenvalues --- 0.04308 0.04940 0.06172 0.06865 0.07641 Eigenvalues --- 0.08561 0.09078 0.09421 0.09619 0.10885 Eigenvalues --- 0.11421 0.11848 0.13548 0.16005 0.16017 Eigenvalues --- 0.16031 0.16134 0.17058 0.22112 0.22471 Eigenvalues --- 0.24598 0.33182 0.33631 0.33962 0.33980 Eigenvalues --- 0.36410 0.41179 0.43901 0.45438 0.45956 Eigenvalues --- 0.54635 0.620561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.76724320D-06. Quartic linear search produced a step of 0.44436. Iteration 1 RMS(Cart)= 0.00254626 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71521 -0.00003 0.00009 0.00025 0.00034 4.71556 R2 5.00097 -0.00004 0.00076 -0.00213 -0.00137 4.99961 R3 7.29976 0.00002 0.00057 -0.00284 -0.00227 7.29749 R4 4.76533 0.00000 -0.00138 -0.00154 -0.00292 4.76241 R5 3.86750 0.00003 -0.00043 0.00017 -0.00026 3.86725 R6 7.52176 0.00002 0.00105 0.00166 0.00271 7.52447 R7 4.64885 -0.00002 0.00055 0.00031 0.00086 4.64971 R8 5.17479 -0.00004 -0.00273 0.00035 -0.00239 5.17240 R9 4.71143 -0.00003 0.00214 -0.00105 0.00109 4.71252 R10 4.72124 0.00003 0.00045 0.00095 0.00140 4.72263 R11 4.83314 0.00005 0.00105 0.00100 0.00205 4.83519 R12 4.81296 0.00003 -0.00044 0.00072 0.00028 4.81324 R13 4.70014 0.00008 0.00040 0.00238 0.00278 4.70292 R14 4.65937 -0.00005 -0.00007 -0.00085 -0.00092 4.65845 R15 4.68465 0.00004 -0.00005 0.00091 0.00086 4.68551 R16 4.85475 -0.00009 0.00045 -0.00175 -0.00130 4.85346 R17 4.76843 -0.00001 0.00128 0.00054 0.00182 4.77025 R18 4.81571 0.00003 0.00102 0.00016 0.00118 4.81689 R19 4.94098 0.00002 -0.00048 0.00087 0.00039 4.94137 R20 4.58278 -0.00004 0.00184 -0.00034 0.00150 4.58428 R21 4.63817 -0.00005 -0.00089 -0.00143 -0.00232 4.63585 R22 4.70652 -0.00001 0.00220 -0.00009 0.00211 4.70863 R23 4.70623 0.00000 -0.00187 0.00010 -0.00177 4.70446 R24 4.76386 -0.00005 -0.00119 -0.00118 -0.00237 4.76149 R25 4.86957 0.00005 0.00296 0.00093 0.00389 4.87345 R26 2.57304 0.00000 -0.00004 0.00002 -0.00002 2.57302 R27 2.57316 -0.00003 0.00008 -0.00001 0.00007 2.57323 R28 2.65252 -0.00003 0.00005 -0.00005 -0.00001 2.65252 R29 2.05196 -0.00001 0.00000 -0.00002 -0.00002 2.05194 R30 2.65225 0.00002 -0.00005 0.00002 -0.00004 2.65221 R31 2.05178 0.00000 -0.00001 -0.00001 -0.00002 2.05176 R32 2.66063 0.00000 -0.00004 0.00001 -0.00003 2.66060 R33 2.05116 0.00001 0.00000 0.00002 0.00002 2.05117 R34 2.66060 0.00001 0.00004 0.00002 0.00005 2.66066 R35 2.05117 -0.00001 0.00000 -0.00001 -0.00001 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38165 -0.00001 0.00002 0.00005 0.00006 1.38171 A2 2.66782 0.00002 0.00042 -0.00030 0.00011 2.66793 A3 1.03310 0.00000 0.00005 0.00070 0.00075 1.03385 A4 2.35464 -0.00001 -0.00112 -0.00202 -0.00314 2.35150 A5 2.19753 0.00000 -0.00059 -0.00053 -0.00112 2.19640 A6 2.56627 -0.00001 0.00001 0.00113 0.00113 2.56740 A7 1.37141 0.00000 -0.00003 0.00013 0.00010 1.37151 A8 1.01631 0.00001 0.00011 -0.00007 0.00004 1.01635 A9 1.76261 -0.00001 -0.00034 -0.00041 -0.00075 1.76186 A10 1.62960 -0.00001 0.00038 -0.00053 -0.00015 1.62944 A11 1.45242 -0.00002 -0.00050 -0.00068 -0.00118 1.45124 A12 1.07590 -0.00001 -0.00015 -0.00056 -0.00071 1.07519 A13 1.69205 -0.00001 0.00068 -0.00058 0.00010 1.69215 A14 2.24175 0.00001 -0.00026 0.00039 0.00013 2.24187 A15 2.02094 0.00000 0.00027 -0.00050 -0.00023 2.02071 A16 1.74206 0.00000 -0.00075 -0.00033 -0.00109 1.74097 A17 1.07487 0.00001 -0.00020 -0.00010 -0.00030 1.07457 A18 1.43305 0.00002 0.00069 0.00052 0.00120 1.43425 A19 2.64530 0.00001 0.00163 0.00008 0.00171 2.64701 A20 1.96090 0.00002 0.00093 0.00032 0.00124 1.96214 A21 2.05132 0.00002 0.00027 0.00080 0.00107 2.05238 A22 1.68737 0.00001 0.00043 0.00061 0.00104 1.68841 A23 1.97363 0.00000 0.00042 -0.00001 0.00040 1.97403 A24 2.10307 0.00002 -0.00035 0.00000 -0.00035 2.10272 A25 2.21164 0.00000 -0.00066 -0.00049 -0.00116 2.21048 A26 1.74708 0.00002 -0.00028 0.00092 0.00064 1.74772 A27 1.46728 -0.00001 -0.00054 -0.00014 -0.00068 1.46659 A28 1.10200 0.00001 -0.00012 0.00053 0.00040 1.10241 A29 2.72595 -0.00001 -0.00048 -0.00081 -0.00129 2.72466 A30 2.05839 0.00001 -0.00026 0.00015 -0.00011 2.05828 A31 2.04340 -0.00001 0.00015 -0.00045 -0.00030 2.04310 A32 1.70936 -0.00004 -0.00103 -0.00114 -0.00218 1.70718 A33 2.03785 -0.00001 -0.00118 -0.00067 -0.00184 2.03600 A34 1.75478 0.00001 -0.00016 0.00043 0.00028 1.75506 A35 1.67344 0.00002 0.00076 0.00068 0.00144 1.67489 A36 1.71591 0.00001 0.00030 0.00044 0.00073 1.71664 A37 1.07711 0.00000 -0.00005 0.00028 0.00024 1.07735 A38 1.42992 0.00004 0.00073 0.00101 0.00174 1.43167 A39 2.09226 0.00001 0.00072 0.00075 0.00147 2.09374 A40 2.48239 0.00001 0.00075 0.00002 0.00076 2.48315 A41 2.02752 -0.00001 -0.00040 -0.00007 -0.00048 2.02705 A42 2.01891 -0.00001 0.00117 -0.00035 0.00082 2.01973 A43 1.69778 0.00002 0.00052 0.00033 0.00085 1.69863 A44 2.03078 -0.00001 0.00030 -0.00024 0.00005 2.03083 A45 2.54995 -0.00003 -0.00196 -0.00012 -0.00207 2.54788 A46 2.02105 -0.00001 -0.00018 -0.00017 -0.00036 2.02069 A47 2.04644 -0.00001 -0.00093 -0.00020 -0.00113 2.04531 A48 1.69763 -0.00002 -0.00104 -0.00031 -0.00135 1.69627 A49 2.10166 -0.00001 0.00037 -0.00006 0.00030 2.10196 A50 2.10763 0.00002 -0.00040 0.00009 -0.00031 2.10731 A51 2.07388 -0.00001 0.00003 -0.00003 0.00000 2.07389 A52 2.13316 0.00003 -0.00004 0.00006 0.00003 2.13318 A53 2.03016 -0.00001 0.00001 -0.00002 -0.00001 2.03015 A54 2.11987 -0.00002 0.00003 -0.00005 -0.00002 2.11985 A55 2.13351 0.00000 -0.00002 -0.00002 -0.00003 2.13348 A56 2.03050 0.00000 -0.00009 -0.00001 -0.00010 2.03040 A57 2.11917 0.00000 0.00010 0.00003 0.00013 2.11930 A58 2.07556 -0.00001 0.00001 -0.00003 -0.00002 2.07554 A59 2.09035 0.00001 -0.00002 0.00004 0.00002 2.09037 A60 2.11728 0.00000 0.00002 -0.00002 0.00000 2.11728 A61 2.07531 0.00000 -0.00001 0.00003 0.00002 2.07533 A62 2.09051 -0.00001 0.00005 -0.00004 0.00001 2.09052 A63 2.11737 0.00000 -0.00004 0.00001 -0.00003 2.11734 A64 2.07496 -0.00001 0.00002 -0.00002 0.00001 2.07496 A65 2.10412 0.00000 0.00002 -0.00001 0.00001 2.10413 A66 2.10411 0.00001 -0.00005 0.00003 -0.00002 2.10409 D1 -0.90167 -0.00001 0.00091 -0.00032 0.00060 -0.90107 D2 0.34840 -0.00001 0.00028 -0.00038 -0.00010 0.34830 D3 2.60119 -0.00001 0.00190 0.00357 0.00547 2.60666 D4 -2.43193 0.00000 0.00127 0.00351 0.00478 -2.42716 D5 0.28141 -0.00001 0.00037 0.00095 0.00132 0.28274 D6 -0.99399 0.00002 0.00076 0.00152 0.00227 -0.99171 D7 -2.19191 0.00000 0.00065 -0.00066 -0.00001 -2.19192 D8 2.81587 0.00003 0.00104 -0.00010 0.00094 2.81681 D9 -0.65555 -0.00001 -0.00107 -0.00030 -0.00137 -0.65692 D10 0.39061 0.00001 -0.00056 0.00030 -0.00026 0.39035 D11 2.28560 0.00000 -0.00134 -0.00243 -0.00378 2.28182 D12 -2.95143 0.00002 -0.00083 -0.00184 -0.00267 -2.95409 D13 1.43338 0.00001 0.00049 0.00002 0.00051 1.43389 D14 0.11960 -0.00002 -0.00022 -0.00149 -0.00171 0.11789 D15 -2.64642 0.00000 -0.00153 -0.00231 -0.00384 -2.65027 D16 2.32298 -0.00003 -0.00225 -0.00382 -0.00607 2.31691 D17 -2.57529 0.00001 -0.00439 0.00510 0.00071 -2.57458 D18 0.56073 -0.00001 -0.00497 0.00412 -0.00085 0.55987 D19 1.91293 0.00000 -0.00338 0.00964 0.00626 1.91919 D20 -1.23424 -0.00002 -0.00396 0.00866 0.00470 -1.22954 D21 1.00926 0.00001 -0.00335 0.00980 0.00645 1.01570 D22 -2.13791 -0.00001 -0.00394 0.00882 0.00488 -2.13303 D23 0.13249 0.00002 -0.00150 0.01014 0.00865 0.14113 D24 -3.01468 0.00000 -0.00208 0.00916 0.00708 -3.00760 D25 -0.52727 0.00001 -0.00167 0.00086 -0.00081 -0.52808 D26 0.47646 -0.00001 -0.00187 0.00023 -0.00163 0.47482 D27 0.23987 0.00001 0.00213 -0.00036 0.00177 0.24164 D28 -0.97895 0.00000 0.00138 -0.00023 0.00115 -0.97779 D29 0.01983 -0.00001 0.00033 -0.00037 -0.00003 0.01979 D30 -1.01577 -0.00001 -0.00124 -0.00049 -0.00174 -1.01751 D31 1.53317 -0.00003 -0.00100 -0.00039 -0.00139 1.53178 D32 0.27643 -0.00001 -0.00015 -0.00012 -0.00027 0.27615 D33 -0.80543 0.00000 -0.00043 0.00007 -0.00036 -0.80579 D34 0.20068 0.00001 -0.00018 0.00048 0.00029 0.20097 D35 0.26390 0.00001 0.00066 0.00018 0.00084 0.26474 D36 1.27001 0.00002 0.00091 0.00058 0.00149 1.27150 D37 1.78758 0.00000 0.00043 -0.00066 -0.00023 1.78735 D38 0.61982 -0.00001 0.00064 -0.00056 0.00008 0.61990 D39 1.13733 0.00001 -0.00001 -0.00021 -0.00022 1.13712 D40 -0.03043 0.00000 0.00020 -0.00011 0.00009 -0.03034 D41 -2.02590 0.00000 0.00056 0.00005 0.00061 -2.02529 D42 0.09620 0.00001 0.00235 -0.00017 0.00218 0.09838 D43 -1.29840 -0.00001 -0.00041 -0.00015 -0.00056 -1.29896 D44 0.82370 -0.00001 0.00137 -0.00036 0.00101 0.82470 D45 -0.25375 0.00000 -0.00050 0.00003 -0.00047 -0.25422 D46 -1.46455 0.00003 -0.00025 0.00057 0.00032 -1.46423 D47 0.63665 0.00000 -0.00105 -0.00009 -0.00114 0.63551 D48 -0.57415 0.00002 -0.00080 0.00044 -0.00036 -0.57451 D49 0.56008 0.00000 -0.00074 -0.00017 -0.00091 0.55917 D50 -0.62715 -0.00001 -0.00105 -0.00049 -0.00155 -0.62870 D51 -0.26018 -0.00001 -0.00061 -0.00022 -0.00083 -0.26101 D52 -1.44741 -0.00002 -0.00092 -0.00054 -0.00146 -1.44887 D53 -1.14807 0.00000 -0.00210 -0.00006 -0.00217 -1.15024 D54 0.13416 -0.00002 -0.00236 -0.00001 -0.00237 0.13179 D55 -0.43151 0.00001 -0.00037 -0.00041 -0.00078 -0.43230 D56 0.85071 -0.00001 -0.00062 -0.00036 -0.00098 0.84973 D57 1.95383 0.00001 -0.00020 0.00059 0.00039 1.95421 D58 1.24891 0.00001 0.00024 0.00039 0.00063 1.24954 D59 0.73722 0.00001 0.00099 0.00056 0.00155 0.73878 D60 0.03231 0.00001 0.00144 0.00036 0.00179 0.03410 D61 0.25734 0.00000 0.00055 0.00000 0.00055 0.25789 D62 1.31359 -0.00002 -0.00053 -0.00037 -0.00090 1.31269 D63 -0.86791 0.00000 0.00105 0.00005 0.00110 -0.86681 D64 0.18834 -0.00001 -0.00002 -0.00032 -0.00035 0.18800 D65 -1.00985 0.00000 -0.00054 0.00055 0.00001 -1.00984 D66 -0.18781 0.00001 -0.00096 0.00045 -0.00051 -0.18832 D67 0.05418 0.00001 0.00042 0.00071 0.00112 0.05530 D68 0.87621 0.00001 0.00000 0.00060 0.00060 0.87682 D69 2.39031 0.00000 0.00086 -0.00094 -0.00008 2.39023 D70 0.59496 0.00000 0.00212 0.00009 0.00221 0.59717 D71 0.60238 -0.00003 -0.00051 -0.00152 -0.00203 0.60035 D72 -1.19296 -0.00003 0.00075 -0.00049 0.00026 -1.19270 D73 -0.59380 0.00002 0.00033 0.00046 0.00079 -0.59301 D74 0.64306 -0.00002 -0.00024 -0.00058 -0.00082 0.64224 D75 -1.46817 0.00002 0.00037 0.00058 0.00096 -1.46721 D76 -0.23130 -0.00002 -0.00020 -0.00046 -0.00066 -0.23196 D77 -0.87220 0.00001 0.00096 0.00007 0.00103 -0.87117 D78 0.17038 0.00000 0.00056 -0.00019 0.00037 0.17074 D79 0.22913 0.00002 0.00067 0.00048 0.00115 0.23028 D80 1.27171 0.00001 0.00026 0.00023 0.00049 1.27220 D81 1.29583 0.00001 -0.00001 -0.00013 -0.00014 1.29569 D82 0.20774 0.00001 -0.00089 -0.00005 -0.00093 0.20681 D83 0.23093 0.00002 0.00024 0.00041 0.00064 0.23158 D84 -0.85715 0.00002 -0.00064 0.00049 -0.00015 -0.85730 D85 -0.60597 -0.00001 -0.00210 -0.00031 -0.00241 -0.60838 D86 0.60291 0.00000 -0.00134 -0.00008 -0.00143 0.60148 D87 -1.43485 -0.00003 -0.00140 -0.00072 -0.00211 -1.43696 D88 -0.22597 -0.00002 -0.00063 -0.00049 -0.00113 -0.22710 D89 -2.09273 0.00002 0.00199 -0.00023 0.00176 -2.09097 D90 0.12593 -0.00002 0.00083 -0.00037 0.00047 0.12640 D91 -1.38490 0.00001 0.00211 -0.00012 0.00199 -1.38290 D92 0.83377 -0.00002 0.00095 -0.00026 0.00069 0.83446 D93 0.43289 0.00003 0.00029 0.00153 0.00183 0.43472 D94 -0.29212 0.00003 0.00020 0.00171 0.00191 -0.29021 D95 -0.42514 0.00001 -0.00041 0.00022 -0.00019 -0.42533 D96 -1.15015 0.00001 -0.00049 0.00039 -0.00011 -1.15026 D97 3.13558 -0.00001 -0.00062 -0.00078 -0.00139 3.13419 D98 -0.00570 -0.00001 -0.00059 -0.00090 -0.00149 -0.00719 D99 -0.00054 0.00001 -0.00004 0.00018 0.00014 -0.00041 D100 3.14137 0.00001 -0.00001 0.00005 0.00004 3.14141 D101 -3.13539 0.00001 0.00055 0.00088 0.00143 -3.13396 D102 0.00644 0.00002 0.00074 0.00091 0.00165 0.00809 D103 0.00071 -0.00001 -0.00002 -0.00008 -0.00010 0.00061 D104 -3.14064 0.00000 0.00017 -0.00005 0.00011 -3.14053 D105 -0.00002 0.00000 0.00001 -0.00011 -0.00010 -0.00012 D106 3.14123 0.00000 -0.00002 -0.00005 -0.00007 3.14117 D107 3.14124 0.00000 -0.00002 0.00003 0.00000 3.14124 D108 -0.00069 0.00000 -0.00005 0.00009 0.00003 -0.00066 D109 -0.00030 0.00000 0.00012 -0.00009 0.00003 -0.00028 D110 -3.14125 0.00000 0.00010 0.00002 0.00012 -3.14112 D111 3.14103 0.00000 -0.00008 -0.00012 -0.00020 3.14084 D112 0.00009 0.00000 -0.00010 -0.00001 -0.00010 -0.00001 D113 0.00042 0.00000 0.00009 -0.00007 0.00002 0.00044 D114 -3.14140 0.00000 0.00002 -0.00001 0.00001 -3.14139 D115 -3.14082 0.00000 0.00012 -0.00013 -0.00001 -3.14083 D116 0.00054 0.00000 0.00005 -0.00007 -0.00002 0.00052 D117 -0.00027 0.00000 -0.00015 0.00016 0.00001 -0.00026 D118 3.14156 0.00000 -0.00008 0.00010 0.00002 3.14158 D119 3.14066 0.00000 -0.00013 0.00005 -0.00008 3.14058 D120 -0.00070 0.00000 -0.00006 -0.00002 -0.00007 -0.00077 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011388 0.001800 NO RMS Displacement 0.002548 0.001200 NO Predicted change in Energy=-1.347157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 18:05:09 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.374327 -0.490123 -0.060759 2 29 0 -0.630960 0.587748 6.445301 3 29 0 1.854953 -1.316463 3.985877 4 29 0 -1.581205 1.163978 4.250043 5 29 0 -0.616015 -1.103939 4.293609 6 29 0 0.291981 -1.848161 2.031081 7 29 0 -1.099567 0.138893 2.044376 8 29 0 0.029334 2.290431 2.596672 9 29 0 1.449596 0.314338 2.071806 10 29 0 0.917338 0.926126 4.519916 11 7 0 0.175382 -0.246533 -2.082907 12 6 0 0.973218 0.629343 -2.753881 13 6 0 -0.748893 -0.961078 -2.782440 14 6 0 0.875009 0.819575 -4.141110 15 1 0 1.695409 1.177573 -2.156439 16 6 0 -0.906059 -0.825650 -4.170513 17 1 0 -1.363846 -1.646544 -2.207276 18 6 0 -0.080458 0.079934 -4.863800 19 1 0 1.531180 1.528858 -4.635606 20 1 0 -1.656212 -1.415122 -4.688142 21 1 0 -0.179201 0.206013 -5.938402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670924 0.000000 3 Cu 4.387523 3.981778 0.000000 4 Cu 5.014297 2.460521 4.246122 0.000000 5 Cu 4.507557 2.737117 2.499110 2.465145 0.000000 6 Cu 2.495365 5.125506 2.558674 4.183970 2.548991 7 Cu 2.645679 4.448507 3.823177 2.479465 2.614862 8 Cu 3.861663 4.259938 4.274630 2.568340 3.849392 9 Cu 2.520157 4.850869 2.547056 3.827841 3.348831 10 Cu 4.825267 2.493759 2.488679 2.524306 2.554123 11 N 2.046459 8.606773 6.387162 6.721711 6.482392 12 C 2.977378 9.338098 7.070216 7.474347 7.429471 13 C 2.981773 9.357563 7.260608 7.393540 7.078738 14 C 4.314539 10.695503 8.459956 8.750031 8.778811 15 H 2.986359 8.930275 6.631268 7.195790 7.221571 16 C 4.317643 10.713024 8.625009 8.678721 8.473661 17 H 2.994344 8.966398 6.987473 7.045797 6.566215 18 C 4.858086 11.333874 9.165834 9.299975 9.249136 19 H 5.132622 11.329035 9.084637 9.422040 9.553687 20 H 5.137254 11.358529 9.358238 9.303147 9.047137 21 H 5.944551 12.397819 10.244366 10.328975 10.324768 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425895 0.000000 8 Cu 4.185310 2.491700 0.000000 9 Cu 2.453188 2.555341 2.489493 0.000000 10 Cu 3.779158 3.288760 2.519672 2.578920 0.000000 11 N 4.416300 4.336878 5.325033 4.381761 6.747066 12 C 5.431204 5.249786 5.681421 4.859364 7.280064 13 C 5.004031 4.962969 6.333466 5.479392 7.724135 14 C 6.749272 6.528591 6.948114 6.259851 8.661784 15 H 5.353503 5.151465 5.158131 4.322459 6.726242 16 C 6.398484 6.292267 7.508642 6.768694 9.050804 17 H 4.554787 4.618893 6.365426 5.483709 7.554969 18 C 7.169076 6.983190 7.781837 7.106239 9.474479 19 H 7.575261 7.312659 7.425723 6.816970 9.195850 20 H 7.009346 6.931927 8.345100 7.637667 9.843421 21 H 8.243440 8.035939 8.788388 8.174848 10.540274 11 12 13 14 15 11 N 0.000000 12 C 1.361583 0.000000 13 C 1.361692 2.344338 0.000000 14 C 2.421211 1.403651 2.766543 0.000000 15 H 2.084218 1.085842 3.307615 2.177186 0.000000 16 C 2.421361 2.766864 1.403491 2.424837 3.851887 17 H 2.084400 3.307614 1.085746 3.851484 4.163804 18 C 2.811655 2.421537 2.421274 1.407930 3.418818 19 H 3.392119 2.159012 3.851328 1.085435 2.509311 20 H 3.392283 3.851637 2.158954 3.420554 4.936086 21 H 3.898124 3.412983 3.412733 2.172113 4.331436 16 17 18 19 20 16 C 0.000000 17 H 2.176634 0.000000 18 C 1.407959 3.418323 0.000000 19 H 3.420548 4.935700 2.179180 0.000000 20 H 1.085424 2.508730 2.179231 4.339267 0.000000 21 H 2.172115 4.330895 1.086469 2.524401 2.524439 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3043275 0.0873541 0.0818861 Leave Link 202 at Wed Jul 30 18:05:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.2845960637 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 18:05:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26017. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 18:05:49 2008, MaxMem= 1009254400 cpu: 25.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 18:06:01 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 18:06:12 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08250166090 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08250166090 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 9.75D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=1.93D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.66D-05 CP: 1.00D+00 E= -2210.08252185531 Delta-E= -0.000020194408 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08252185531 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 9.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-01 0.955D+00 Coeff: 0.449D-01 0.955D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=4.55D-04 DE=-2.02D-05 OVMax= 3.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 1.03D+00 E= -2210.08251932202 Delta-E= 0.000002533287 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08252185531 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 7.15D-05 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.748D+00 0.291D+00 Coeff: -0.395D-01 0.748D+00 0.291D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.00D-04 DE= 2.53D-06 OVMax= 2.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 1.06D+00 3.33D-01 E= -2210.08252260819 Delta-E= -0.000003286164 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252260819 IErMin= 4 ErrMin= 5.60D-06 ErrMax= 5.60D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.287D+00 0.135D+00 0.597D+00 Coeff: -0.184D-01 0.287D+00 0.135D+00 0.597D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=7.33D-05 DE=-3.29D-06 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.06D+00 3.62D-01 6.62D-01 E= -2210.08252262615 Delta-E= -0.000000017964 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252262615 IErMin= 5 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.776D-01 0.463D-01 0.463D+00 0.419D+00 Coeff: -0.658D-02 0.776D-01 0.463D-01 0.463D+00 0.419D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.27D-05 DE=-1.80D-08 OVMax= 6.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.06D+00 3.60D-01 7.24D-01 5.93D-01 E= -2210.08252264195 Delta-E= -0.000000015799 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252264195 IErMin= 6 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03-0.113D-01 0.234D-02 0.241D+00 0.350D+00 0.418D+00 Coeff: -0.631D-03-0.113D-01 0.234D-02 0.241D+00 0.350D+00 0.418D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.03D-05 DE=-1.58D-08 OVMax= 2.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.06D+00 3.60D-01 7.63D-01 6.45D-01 CP: 6.10D-01 E= -2210.08252264662 Delta-E= -0.000000004664 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252264662 IErMin= 7 ErrMin= 6.48D-07 ErrMax= 6.48D-07 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.143D-01-0.316D-02 0.955D-01 0.174D+00 0.245D+00 Coeff-Com: 0.503D+00 Coeff: 0.231D-03-0.143D-01-0.316D-02 0.955D-01 0.174D+00 0.245D+00 Coeff: 0.503D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=5.30D-06 DE=-4.66D-09 OVMax= 8.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.06D+00 3.61D-01 7.80D-01 6.53D-01 CP: 5.77D-01 7.86D-01 E= -2210.08252264679 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252264679 IErMin= 8 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.856D-02-0.267D-02 0.211D-01 0.549D-01 0.901D-01 Coeff-Com: 0.368D+00 0.477D+00 Coeff: 0.313D-03-0.856D-02-0.267D-02 0.211D-01 0.549D-01 0.901D-01 Coeff: 0.368D+00 0.477D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=1.66D-06 DE=-1.72D-10 OVMax= 5.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 1.06D+00 3.61D-01 7.79D-01 6.71D-01 CP: 5.81D-01 8.28D-01 7.10D-01 E= -2210.08252264679 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08252264679 IErMin= 9 ErrMin= 9.31D-08 ErrMax= 9.31D-08 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.319D-02-0.114D-02-0.157D-02 0.650D-02 0.211D-01 Coeff-Com: 0.156D+00 0.299D+00 0.523D+00 Coeff: 0.161D-03-0.319D-02-0.114D-02-0.157D-02 0.650D-02 0.211D-01 Coeff: 0.156D+00 0.299D+00 0.523D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=5.65D-07 DE=-2.73D-12 OVMax= 2.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.06D+00 3.62D-01 7.80D-01 6.72D-01 CP: 5.97D-01 8.32D-01 7.76D-01 9.34D-01 E= -2210.08252264688 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08252264688 IErMin=10 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 8.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.296D-03-0.175D-03-0.618D-02-0.784D-02-0.596D-02 Coeff-Com: 0.238D-01 0.986D-01 0.405D+00 0.493D+00 Coeff: 0.448D-04-0.296D-03-0.175D-03-0.618D-02-0.784D-02-0.596D-02 Coeff: 0.238D-01 0.986D-01 0.405D+00 0.493D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.74D-07 DE=-8.73D-11 OVMax= 1.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.06D+00 3.62D-01 7.80D-01 6.72D-01 CP: 5.99D-01 8.58D-01 8.18D-01 9.86D-01 6.86D-01 E= -2210.08252264690 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2210.08252264690 IErMin=11 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-05 0.508D-03 0.143D-03-0.412D-02-0.709D-02-0.102D-01 Coeff-Com: -0.144D-01 0.765D-02 0.178D+00 0.359D+00 0.491D+00 Coeff: -0.298D-05 0.508D-03 0.143D-03-0.412D-02-0.709D-02-0.102D-01 Coeff: -0.144D-01 0.765D-02 0.178D+00 0.359D+00 0.491D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=1.67D-07 DE=-2.27D-11 OVMax= 9.70D-07 SCF Done: E(RB+HF-LYP) = -2210.08252265 A.U. after 11 cycles Convg = 0.8911D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055200845D+03 PE=-1.266634976916D+04 EE= 5.293927449608D+03 Leave Link 502 at Wed Jul 30 18:13:34 2008, MaxMem= 1009254400 cpu: 1695.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26017. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 18:13:56 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 18:14:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 18:16:42 2008, MaxMem= 1009254400 cpu: 572.5 (Enter /share/apps//g03/l716.exe) Dipole =-7.56165456D-04-3.94714446D-02-3.95667645D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000009128 -0.000043148 0.000011603 2 29 -0.000000563 -0.000012788 -0.000104619 3 29 0.000030271 -0.000076256 0.000015500 4 29 0.000129939 -0.000049297 -0.000022008 5 29 0.000045801 0.000111010 0.000049657 6 29 -0.000055558 0.000106020 -0.000014855 7 29 0.000035308 -0.000041578 -0.000087286 8 29 -0.000112723 -0.000066068 0.000112209 9 29 -0.000004871 -0.000071786 0.000030617 10 29 -0.000031303 0.000125492 0.000056050 11 7 -0.000057226 0.000020517 -0.000045647 12 6 -0.000012303 -0.000018899 -0.000026738 13 6 0.000061502 0.000024708 0.000041867 14 6 0.000013554 0.000012546 0.000034195 15 1 -0.000003906 0.000006585 -0.000003950 16 6 0.000004355 0.000004080 -0.000031709 17 1 -0.000007220 -0.000011008 -0.000010016 18 6 -0.000021357 -0.000019959 -0.000003448 19 1 -0.000005391 0.000001400 -0.000006622 20 1 0.000001748 -0.000007678 0.000006798 21 1 -0.000000928 0.000006109 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129939 RMS 0.000049565 Leave Link 716 at Wed Jul 30 18:16:53 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084954 RMS 0.000015236 Search for a local minimum. Step number 115 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114115 Trust test= 1.30D+00 RLast= 2.53D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00115 0.00151 0.00198 0.00270 Eigenvalues --- 0.00400 0.00637 0.00762 0.00880 0.00947 Eigenvalues --- 0.01236 0.01297 0.01922 0.02059 0.02067 Eigenvalues --- 0.02106 0.02123 0.02143 0.02166 0.02201 Eigenvalues --- 0.02314 0.02435 0.02796 0.03006 0.03694 Eigenvalues --- 0.04291 0.04659 0.06079 0.06860 0.07656 Eigenvalues --- 0.08657 0.09073 0.09386 0.09618 0.10873 Eigenvalues --- 0.11416 0.11912 0.13628 0.16005 0.16008 Eigenvalues --- 0.16051 0.16137 0.17066 0.22090 0.22475 Eigenvalues --- 0.24594 0.33182 0.33632 0.33962 0.33976 Eigenvalues --- 0.36411 0.41150 0.43896 0.45437 0.45992 Eigenvalues --- 0.54624 0.620671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.31902764D-07. Quartic linear search produced a step of 0.41799. Iteration 1 RMS(Cart)= 0.00175681 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71556 -0.00001 0.00014 -0.00027 -0.00013 4.71542 R2 4.99961 -0.00003 -0.00057 -0.00087 -0.00144 4.99817 R3 7.29749 0.00002 -0.00095 -0.00068 -0.00162 7.29586 R4 4.76241 0.00003 -0.00122 0.00034 -0.00088 4.76153 R5 3.86725 0.00005 -0.00011 0.00025 0.00015 3.86739 R6 7.52447 -0.00001 0.00113 0.00001 0.00114 7.52561 R7 4.64971 -0.00003 0.00036 -0.00040 -0.00004 4.64967 R8 5.17240 -0.00004 -0.00100 0.00067 -0.00033 5.17207 R9 4.71252 -0.00004 0.00046 -0.00108 -0.00062 4.71190 R10 4.72263 -0.00001 0.00058 -0.00037 0.00022 4.72285 R11 4.83519 0.00002 0.00086 0.00065 0.00150 4.83670 R12 4.81324 0.00001 0.00012 0.00019 0.00031 4.81355 R13 4.70292 0.00004 0.00116 0.00104 0.00220 4.70512 R14 4.65845 -0.00005 -0.00039 -0.00041 -0.00080 4.65765 R15 4.68551 0.00001 0.00036 0.00020 0.00056 4.68607 R16 4.85346 -0.00008 -0.00054 -0.00098 -0.00152 4.85194 R17 4.77025 -0.00003 0.00076 0.00018 0.00094 4.77118 R18 4.81689 -0.00001 0.00049 0.00049 0.00099 4.81788 R19 4.94137 0.00000 0.00016 -0.00015 0.00001 4.94138 R20 4.58428 -0.00004 0.00063 -0.00044 0.00018 4.58446 R21 4.63585 -0.00004 -0.00097 -0.00060 -0.00156 4.63429 R22 4.70863 -0.00002 0.00088 -0.00028 0.00060 4.70923 R23 4.70446 0.00001 -0.00074 0.00023 -0.00050 4.70396 R24 4.76149 -0.00002 -0.00099 -0.00031 -0.00130 4.76019 R25 4.87345 0.00002 0.00162 -0.00018 0.00145 4.87490 R26 2.57302 0.00000 -0.00001 0.00002 0.00001 2.57303 R27 2.57323 -0.00004 0.00003 -0.00005 -0.00002 2.57320 R28 2.65252 -0.00002 0.00000 -0.00004 -0.00004 2.65248 R29 2.05194 0.00000 -0.00001 0.00000 -0.00001 2.05193 R30 2.65221 0.00003 -0.00002 0.00003 0.00002 2.65223 R31 2.05176 0.00000 -0.00001 0.00000 -0.00001 2.05175 R32 2.66060 0.00001 -0.00001 0.00003 0.00002 2.66062 R33 2.05117 0.00000 0.00001 0.00000 0.00001 2.05118 R34 2.66066 -0.00001 0.00002 -0.00002 0.00000 2.66065 R35 2.05115 0.00000 -0.00001 0.00000 -0.00001 2.05115 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A1 1.38171 -0.00002 0.00003 0.00004 0.00007 1.38178 A2 2.66793 0.00002 0.00005 0.00090 0.00095 2.66888 A3 1.03385 0.00000 0.00031 0.00004 0.00036 1.03421 A4 2.35150 0.00000 -0.00131 0.00023 -0.00108 2.35041 A5 2.19640 0.00000 -0.00047 -0.00066 -0.00112 2.19528 A6 2.56740 0.00000 0.00047 -0.00089 -0.00041 2.56699 A7 1.37151 0.00000 0.00004 0.00007 0.00011 1.37162 A8 1.01635 0.00000 0.00002 0.00007 0.00009 1.01644 A9 1.76186 -0.00001 -0.00031 0.00012 -0.00020 1.76166 A10 1.62944 -0.00001 -0.00006 -0.00035 -0.00041 1.62903 A11 1.45124 -0.00002 -0.00049 -0.00026 -0.00076 1.45049 A12 1.07519 -0.00001 -0.00030 -0.00002 -0.00032 1.07487 A13 1.69215 -0.00001 0.00004 -0.00009 -0.00005 1.69210 A14 2.24187 0.00001 0.00005 0.00018 0.00023 2.24211 A15 2.02071 0.00001 -0.00010 -0.00029 -0.00038 2.02033 A16 1.74097 0.00001 -0.00045 -0.00002 -0.00047 1.74050 A17 1.07457 0.00000 -0.00013 0.00009 -0.00004 1.07453 A18 1.43425 0.00002 0.00050 0.00016 0.00066 1.43492 A19 2.64701 0.00001 0.00071 -0.00021 0.00050 2.64751 A20 1.96214 0.00001 0.00052 -0.00009 0.00043 1.96257 A21 2.05238 0.00002 0.00045 0.00034 0.00078 2.05317 A22 1.68841 0.00001 0.00043 0.00027 0.00070 1.68911 A23 1.97403 0.00000 0.00017 -0.00002 0.00015 1.97418 A24 2.10272 0.00002 -0.00015 0.00028 0.00013 2.10285 A25 2.21048 0.00001 -0.00048 -0.00021 -0.00069 2.20979 A26 1.74772 0.00002 0.00027 0.00010 0.00037 1.74809 A27 1.46659 -0.00001 -0.00029 -0.00029 -0.00057 1.46602 A28 1.10241 0.00001 0.00017 0.00011 0.00028 1.10268 A29 2.72466 0.00000 -0.00054 -0.00007 -0.00061 2.72404 A30 2.05828 0.00001 -0.00005 0.00025 0.00020 2.05848 A31 2.04310 -0.00001 -0.00012 0.00009 -0.00003 2.04307 A32 1.70718 -0.00002 -0.00091 -0.00025 -0.00116 1.70602 A33 2.03600 0.00000 -0.00077 0.00006 -0.00071 2.03529 A34 1.75506 0.00000 0.00012 0.00014 0.00025 1.75531 A35 1.67489 0.00001 0.00060 0.00028 0.00088 1.67577 A36 1.71664 0.00000 0.00031 0.00001 0.00032 1.71696 A37 1.07735 0.00000 0.00010 -0.00002 0.00007 1.07742 A38 1.43167 0.00002 0.00073 0.00034 0.00107 1.43273 A39 2.09374 0.00001 0.00062 0.00022 0.00083 2.09457 A40 2.48315 0.00001 0.00032 0.00009 0.00040 2.48356 A41 2.02705 0.00000 -0.00020 0.00008 -0.00012 2.02693 A42 2.01973 -0.00001 0.00034 -0.00007 0.00027 2.02000 A43 1.69863 0.00001 0.00035 0.00050 0.00085 1.69948 A44 2.03083 -0.00001 0.00002 -0.00029 -0.00027 2.03057 A45 2.54788 -0.00002 -0.00086 -0.00004 -0.00090 2.54698 A46 2.02069 -0.00001 -0.00015 -0.00035 -0.00050 2.02020 A47 2.04531 -0.00001 -0.00047 -0.00002 -0.00049 2.04482 A48 1.69627 -0.00001 -0.00057 -0.00017 -0.00073 1.69554 A49 2.10196 -0.00003 0.00013 -0.00022 -0.00010 2.10187 A50 2.10731 0.00004 -0.00013 0.00024 0.00011 2.10742 A51 2.07389 -0.00001 0.00000 -0.00002 -0.00002 2.07386 A52 2.13318 0.00002 0.00001 0.00001 0.00002 2.13321 A53 2.03015 -0.00001 0.00000 -0.00001 -0.00002 2.03013 A54 2.11985 -0.00001 -0.00001 0.00000 -0.00001 2.11985 A55 2.13348 0.00001 -0.00001 0.00002 0.00001 2.13348 A56 2.03040 0.00001 -0.00004 0.00005 0.00001 2.03041 A57 2.11930 -0.00002 0.00005 -0.00007 -0.00001 2.11929 A58 2.07554 0.00000 -0.00001 0.00001 0.00000 2.07554 A59 2.09037 0.00001 0.00001 0.00001 0.00002 2.09039 A60 2.11728 0.00000 0.00000 -0.00003 -0.00003 2.11726 A61 2.07533 0.00000 0.00001 0.00000 0.00001 2.07533 A62 2.09052 -0.00001 0.00000 -0.00003 -0.00002 2.09050 A63 2.11734 0.00001 -0.00001 0.00003 0.00002 2.11736 A64 2.07496 -0.00001 0.00000 -0.00002 -0.00002 2.07494 A65 2.10413 0.00000 0.00000 -0.00002 -0.00001 2.10412 A66 2.10409 0.00001 -0.00001 0.00004 0.00003 2.10412 D1 -0.90107 -0.00001 0.00025 0.00009 0.00034 -0.90073 D2 0.34830 -0.00001 -0.00004 -0.00011 -0.00015 0.34815 D3 2.60666 -0.00001 0.00229 -0.00093 0.00136 2.60802 D4 -2.42716 0.00000 0.00200 -0.00113 0.00087 -2.42629 D5 0.28274 0.00000 0.00055 0.00074 0.00129 0.28402 D6 -0.99171 0.00002 0.00095 0.00043 0.00138 -0.99033 D7 -2.19192 0.00001 0.00000 0.00191 0.00190 -2.19002 D8 2.81681 0.00002 0.00039 0.00161 0.00200 2.81881 D9 -0.65692 0.00000 -0.00057 -0.00009 -0.00067 -0.65758 D10 0.39035 0.00001 -0.00011 0.00015 0.00005 0.39040 D11 2.28182 0.00001 -0.00158 0.00091 -0.00067 2.28116 D12 -2.95409 0.00001 -0.00111 0.00116 0.00005 -2.95405 D13 1.43389 0.00001 0.00021 -0.00011 0.00010 1.43400 D14 0.11789 -0.00001 -0.00072 -0.00079 -0.00151 0.11638 D15 -2.65027 0.00000 -0.00161 0.00004 -0.00157 -2.65183 D16 2.31691 -0.00002 -0.00254 -0.00064 -0.00318 2.31373 D17 -2.57458 0.00000 0.00030 -0.00396 -0.00366 -2.57825 D18 0.55987 0.00000 -0.00036 -0.00444 -0.00480 0.55508 D19 1.91919 -0.00001 0.00262 -0.00585 -0.00323 1.91595 D20 -1.22954 -0.00001 0.00196 -0.00633 -0.00437 -1.23391 D21 1.01570 0.00001 0.00269 -0.00546 -0.00277 1.01294 D22 -2.13303 0.00000 0.00204 -0.00594 -0.00390 -2.13693 D23 0.14113 0.00001 0.00361 -0.00517 -0.00156 0.13957 D24 -3.00760 0.00000 0.00296 -0.00565 -0.00269 -3.01029 D25 -0.52808 0.00001 -0.00034 0.00077 0.00043 -0.52765 D26 0.47482 0.00000 -0.00068 0.00045 -0.00023 0.47460 D27 0.24164 0.00000 0.00074 -0.00057 0.00017 0.24181 D28 -0.97779 -0.00001 0.00048 -0.00046 0.00002 -0.97777 D29 0.01979 -0.00002 -0.00001 -0.00043 -0.00044 0.01935 D30 -1.01751 -0.00001 -0.00073 -0.00009 -0.00081 -1.01832 D31 1.53178 -0.00002 -0.00058 -0.00014 -0.00073 1.53106 D32 0.27615 0.00000 -0.00011 0.00006 -0.00005 0.27610 D33 -0.80579 0.00000 -0.00015 0.00002 -0.00013 -0.80592 D34 0.20097 0.00001 0.00012 0.00023 0.00035 0.20132 D35 0.26474 0.00001 0.00035 -0.00006 0.00029 0.26503 D36 1.27150 0.00002 0.00062 0.00015 0.00077 1.27227 D37 1.78735 0.00000 -0.00010 -0.00073 -0.00082 1.78652 D38 0.61990 -0.00001 0.00003 -0.00063 -0.00059 0.61930 D39 1.13712 0.00001 -0.00009 -0.00053 -0.00062 1.13650 D40 -0.03034 0.00000 0.00004 -0.00043 -0.00039 -0.03072 D41 -2.02529 0.00000 0.00026 -0.00016 0.00010 -2.02519 D42 0.09838 0.00000 0.00091 -0.00043 0.00049 0.09887 D43 -1.29896 -0.00001 -0.00023 0.00000 -0.00023 -1.29920 D44 0.82470 -0.00001 0.00042 -0.00027 0.00015 0.82486 D45 -0.25422 0.00000 -0.00020 0.00018 -0.00001 -0.25423 D46 -1.46423 0.00002 0.00013 0.00057 0.00071 -1.46352 D47 0.63551 0.00000 -0.00048 0.00034 -0.00014 0.63537 D48 -0.57451 0.00002 -0.00015 0.00074 0.00059 -0.57392 D49 0.55917 0.00000 -0.00038 0.00014 -0.00024 0.55893 D50 -0.62870 -0.00001 -0.00065 -0.00009 -0.00074 -0.62944 D51 -0.26101 -0.00001 -0.00035 0.00003 -0.00032 -0.26132 D52 -1.44887 -0.00002 -0.00061 -0.00021 -0.00082 -1.44969 D53 -1.15024 0.00000 -0.00091 -0.00005 -0.00096 -1.15120 D54 0.13179 -0.00001 -0.00099 0.00039 -0.00059 0.13120 D55 -0.43230 0.00001 -0.00033 -0.00044 -0.00077 -0.43306 D56 0.84973 0.00000 -0.00041 0.00001 -0.00040 0.84933 D57 1.95421 0.00001 0.00016 0.00044 0.00060 1.95481 D58 1.24954 0.00001 0.00026 0.00023 0.00050 1.25003 D59 0.73878 0.00001 0.00065 0.00013 0.00077 0.73955 D60 0.03410 0.00000 0.00075 -0.00008 0.00067 0.03478 D61 0.25789 0.00000 0.00023 -0.00020 0.00003 0.25792 D62 1.31269 -0.00001 -0.00038 -0.00029 -0.00067 1.31203 D63 -0.86681 0.00000 0.00046 -0.00011 0.00035 -0.86646 D64 0.18800 -0.00001 -0.00014 -0.00020 -0.00034 0.18765 D65 -1.00984 0.00001 0.00000 0.00036 0.00036 -1.00948 D66 -0.18832 0.00002 -0.00021 0.00050 0.00029 -0.18803 D67 0.05530 0.00000 0.00047 0.00012 0.00059 0.05589 D68 0.87682 0.00001 0.00025 0.00027 0.00052 0.87734 D69 2.39023 0.00000 -0.00003 -0.00035 -0.00038 2.38985 D70 0.59717 -0.00001 0.00092 -0.00034 0.00058 0.59776 D71 0.60035 -0.00001 -0.00085 -0.00037 -0.00122 0.59913 D72 -1.19270 -0.00002 0.00011 -0.00036 -0.00026 -1.19296 D73 -0.59301 0.00001 0.00033 0.00039 0.00072 -0.59229 D74 0.64224 -0.00002 -0.00034 0.00017 -0.00017 0.64207 D75 -1.46721 0.00001 0.00040 0.00036 0.00076 -1.46645 D76 -0.23196 -0.00001 -0.00027 0.00014 -0.00013 -0.23209 D77 -0.87117 0.00000 0.00043 -0.00028 0.00015 -0.87102 D78 0.17074 0.00000 0.00015 -0.00012 0.00003 0.17078 D79 0.23028 0.00001 0.00048 -0.00018 0.00030 0.23059 D80 1.27220 0.00001 0.00021 -0.00002 0.00019 1.27239 D81 1.29569 0.00000 -0.00006 -0.00008 -0.00014 1.29555 D82 0.20681 0.00001 -0.00039 0.00014 -0.00025 0.20656 D83 0.23158 0.00001 0.00027 -0.00017 0.00010 0.23168 D84 -0.85730 0.00002 -0.00006 0.00006 -0.00001 -0.85731 D85 -0.60838 0.00000 -0.00101 0.00017 -0.00084 -0.60922 D86 0.60148 0.00001 -0.00060 0.00041 -0.00019 0.60130 D87 -1.43696 -0.00002 -0.00088 -0.00007 -0.00096 -1.43792 D88 -0.22710 -0.00001 -0.00047 0.00017 -0.00030 -0.22740 D89 -2.09097 0.00001 0.00074 -0.00021 0.00053 -2.09044 D90 0.12640 -0.00002 0.00020 -0.00049 -0.00030 0.12610 D91 -1.38290 0.00000 0.00083 -0.00028 0.00056 -1.38235 D92 0.83446 -0.00002 0.00029 -0.00056 -0.00027 0.83419 D93 0.43472 0.00001 0.00076 0.00064 0.00140 0.43613 D94 -0.29021 0.00002 0.00080 0.00092 0.00172 -0.28849 D95 -0.42533 0.00001 -0.00008 0.00001 -0.00007 -0.42540 D96 -1.15026 0.00001 -0.00004 0.00029 0.00025 -1.15001 D97 3.13419 0.00000 -0.00058 -0.00044 -0.00102 3.13316 D98 -0.00719 -0.00001 -0.00062 -0.00037 -0.00099 -0.00818 D99 -0.00041 0.00000 0.00006 0.00003 0.00009 -0.00032 D100 3.14141 0.00000 0.00002 0.00010 0.00012 3.14152 D101 -3.13396 0.00000 0.00060 0.00035 0.00094 -3.13302 D102 0.00809 0.00001 0.00069 0.00050 0.00119 0.00928 D103 0.00061 0.00000 -0.00004 -0.00013 -0.00017 0.00044 D104 -3.14053 0.00000 0.00005 0.00003 0.00008 -3.14045 D105 -0.00012 0.00000 -0.00004 0.00002 -0.00002 -0.00014 D106 3.14117 0.00000 -0.00003 0.00002 -0.00001 3.14116 D107 3.14124 0.00000 0.00000 -0.00005 -0.00005 3.14119 D108 -0.00066 0.00000 0.00001 -0.00005 -0.00004 -0.00070 D109 -0.00028 0.00000 0.00001 0.00017 0.00019 -0.00009 D110 -3.14112 0.00000 0.00005 0.00010 0.00015 -3.14098 D111 3.14084 0.00000 -0.00008 0.00001 -0.00008 3.14076 D112 -0.00001 0.00000 -0.00004 -0.00007 -0.00011 -0.00013 D113 0.00044 0.00000 0.00001 0.00003 0.00004 0.00048 D114 -3.14139 0.00000 0.00000 -0.00009 -0.00008 -3.14147 D115 -3.14083 0.00000 0.00000 0.00003 0.00002 -3.14081 D116 0.00052 0.00000 -0.00001 -0.00009 -0.00010 0.00042 D117 -0.00026 0.00000 0.00000 -0.00012 -0.00011 -0.00037 D118 3.14158 0.00000 0.00001 0.00000 0.00001 3.14158 D119 3.14058 0.00000 -0.00003 -0.00004 -0.00008 3.14050 D120 -0.00077 0.00000 -0.00003 0.00007 0.00004 -0.00073 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007155 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-5.319914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 18:17:05 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.373693 -0.492297 -0.060612 2 29 0 -0.630353 0.591334 6.444312 3 29 0 1.853747 -1.319201 3.986980 4 29 0 -1.579476 1.166862 4.248409 5 29 0 -0.617005 -1.101714 4.293903 6 29 0 0.289843 -1.849630 2.031543 7 29 0 -1.099586 0.139034 2.043304 8 29 0 0.033120 2.289001 2.595361 9 29 0 1.450019 0.310571 2.071472 10 29 0 0.919147 0.926248 4.519715 11 7 0 0.174311 -0.246854 -2.082570 12 6 0 0.971069 0.630755 -2.752576 13 6 0 -0.748161 -0.962717 -2.783114 14 6 0 0.873481 0.821531 -4.139753 15 1 0 1.691911 1.179913 -2.154367 16 6 0 -0.904686 -0.826781 -4.171220 17 1 0 -1.362367 -1.649491 -2.208722 18 6 0 -0.080188 0.080579 -4.863494 19 1 0 1.528739 1.532215 -4.633453 20 1 0 -1.653495 -1.417269 -4.689628 21 1 0 -0.178453 0.207108 -5.938085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670562 0.000000 3 Cu 4.388317 3.982383 0.000000 4 Cu 5.013516 2.460500 4.246867 0.000000 5 Cu 4.507180 2.736942 2.499224 2.464723 0.000000 6 Cu 2.495295 5.126167 2.559470 4.184265 2.549514 7 Cu 2.644918 4.449003 3.824461 2.479761 2.614868 8 Cu 3.860803 4.258720 4.274389 2.567534 3.847682 9 Cu 2.519694 4.850619 2.547218 3.827549 3.347587 10 Cu 4.825887 2.493429 2.489844 2.524801 2.554092 11 N 2.046536 8.605682 6.388261 6.719797 6.482004 12 C 2.977377 9.335355 7.071285 7.470374 7.428075 13 C 2.981924 9.358117 7.261624 7.393816 7.079597 14 C 4.314548 10.692845 8.460937 8.746286 8.777640 15 H 2.986268 8.926176 6.632338 7.190111 7.219218 16 C 4.317781 10.713348 8.625987 8.678716 8.474470 17 H 2.994558 8.968397 6.988505 7.047945 6.568086 18 C 4.858176 11.332697 9.166808 9.298100 9.248995 19 H 5.132607 11.325361 9.085597 9.417110 9.551936 20 H 5.137398 11.359838 9.359161 9.304393 9.048630 21 H 5.944638 12.396596 10.245310 10.327084 10.324675 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425991 0.000000 8 Cu 4.184741 2.492017 0.000000 9 Cu 2.452360 2.555525 2.489226 0.000000 10 Cu 3.780545 3.290532 2.518984 2.579685 0.000000 11 N 4.416805 4.335270 5.322925 4.381122 6.746934 12 C 5.431775 5.246891 5.677143 4.858329 7.278477 13 C 5.004498 4.963030 6.333408 5.479076 7.725246 14 C 6.749862 6.526024 6.944165 6.258818 8.660222 15 H 5.354042 5.147458 5.151852 4.321110 6.723458 16 C 6.399015 6.292145 7.508275 6.768265 9.051620 17 H 4.555184 4.620346 6.366970 5.483742 7.557222 18 C 7.169670 6.981865 7.779748 7.105504 9.474093 19 H 7.575877 7.309455 7.420603 6.815764 9.193437 20 H 7.009825 6.932623 8.345787 7.637389 9.844925 21 H 8.244055 8.034655 8.786281 8.174083 10.539804 11 12 13 14 15 11 N 0.000000 12 C 1.361591 0.000000 13 C 1.361681 2.344320 0.000000 14 C 2.421216 1.403630 2.766538 0.000000 15 H 2.084209 1.085837 3.307588 2.177159 0.000000 16 C 2.421365 2.766843 1.403501 2.424830 3.851861 17 H 2.084391 3.307601 1.085742 3.851474 4.163784 18 C 2.811675 2.421530 2.421287 1.407940 3.418806 19 H 3.392133 2.159010 3.851326 1.085437 2.509304 20 H 3.392270 3.851611 2.158945 3.420555 4.936055 21 H 3.898143 3.412967 3.412755 2.172114 4.331412 16 17 18 19 20 16 C 0.000000 17 H 2.176631 0.000000 18 C 1.407957 3.418324 0.000000 19 H 3.420538 4.935694 2.179177 0.000000 20 H 1.085421 2.508701 2.179237 4.339266 0.000000 21 H 2.172131 4.330908 1.086468 2.524377 2.524479 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3042788 0.0873705 0.0818914 Leave Link 202 at Wed Jul 30 18:17:17 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.3236792052 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 18:17:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26015. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 18:17:51 2008, MaxMem= 1009254400 cpu: 31.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 18:18:02 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 18:18:15 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08251296711 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08251296711 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 4.51D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=6.89D-04 OVMax= 9.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 E= -2210.08252321377 Delta-E= -0.000010246665 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08252321377 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.104D+01 Coeff: -0.352D-01 0.104D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.52D-04 DE=-1.02D-05 OVMax= 1.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.18D-06 CP: 1.00D+00 1.07D+00 E= -2210.08252301365 Delta-E= 0.000000200118 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08252321377 IErMin= 3 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 5.90D-07 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.755D+00 0.290D+00 Coeff: -0.448D-01 0.755D+00 0.290D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.24D-04 DE= 2.00D-07 OVMax= 1.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.08D+00 4.13D-01 E= -2210.08252341643 Delta-E= -0.000000402778 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252341643 IErMin= 4 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.212D+00 0.138D+00 0.666D+00 Coeff: -0.154D-01 0.212D+00 0.138D+00 0.666D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.15D-05 DE=-4.03D-07 OVMax= 6.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.08D+00 4.34D-01 6.78D-01 E= -2210.08252341993 Delta-E= -0.000000003503 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252341993 IErMin= 4 ErrMin= 2.74D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 9.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.419D-01 0.572D-01 0.522D+00 0.384D+00 Coeff: -0.467D-02 0.419D-01 0.572D-01 0.522D+00 0.384D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=2.06D-05 DE=-3.50D-09 OVMax= 3.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.08D+00 4.34D-01 7.56D-01 5.63D-01 E= -2210.08252342696 Delta-E= -0.000000007029 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252342696 IErMin= 6 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03-0.133D-01 0.155D-01 0.280D+00 0.294D+00 0.424D+00 Coeff: -0.380D-03-0.133D-01 0.155D-01 0.280D+00 0.294D+00 0.424D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=5.19D-06 DE=-7.03D-09 OVMax= 1.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.08D+00 4.38D-01 7.95D-01 6.00D-01 CP: 6.22D-01 E= -2210.08252342811 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252342811 IErMin= 7 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.134D-01 0.244D-02 0.101D+00 0.127D+00 0.252D+00 Coeff-Com: 0.530D+00 Coeff: 0.329D-03-0.134D-01 0.244D-02 0.101D+00 0.127D+00 0.252D+00 Coeff: 0.530D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=1.84D-06 DE=-1.15D-09 OVMax= 5.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.08D+00 4.43D-01 8.08D-01 5.93D-01 CP: 6.41D-01 7.49D-01 E= -2210.08252342820 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252342820 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.755D-02-0.947D-03 0.241D-01 0.434D-01 0.109D+00 Coeff-Com: 0.387D+00 0.445D+00 Coeff: 0.305D-03-0.755D-02-0.947D-03 0.241D-01 0.434D-01 0.109D+00 Coeff: 0.387D+00 0.445D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=8.80D-07 DE=-8.64D-11 OVMax= 3.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.08D+00 4.44D-01 8.09D-01 6.03D-01 CP: 6.32D-01 7.88D-01 7.90D-01 E= -2210.08252342811 Delta-E= 0.000000000088 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08252342820 IErMin= 9 ErrMin= 6.52D-08 ErrMax= 6.52D-08 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.235D-02-0.108D-02-0.230D-02 0.471D-02 0.183D-01 Coeff-Com: 0.143D+00 0.314D+00 0.525D+00 Coeff: 0.132D-03-0.235D-02-0.108D-02-0.230D-02 0.471D-02 0.183D-01 Coeff: 0.143D+00 0.314D+00 0.525D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=4.82D-07 DE= 8.82D-11 OVMax= 2.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.08D+00 4.43D-01 8.09D-01 6.10D-01 CP: 6.52D-01 7.99D-01 8.80D-01 7.75D-01 E= -2210.08252342816 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08252342820 IErMin=10 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 7.63D-13 BMatP= 3.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.583D-04-0.588D-03-0.634D-02-0.559D-02-0.913D-02 Coeff-Com: 0.190D-01 0.110D+00 0.365D+00 0.528D+00 Coeff: 0.298D-04-0.583D-04-0.588D-03-0.634D-02-0.559D-02-0.913D-02 Coeff: 0.190D-01 0.110D+00 0.365D+00 0.528D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.93D-07 DE=-4.73D-11 OVMax= 1.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.03D-09 CP: 1.00D+00 1.08D+00 4.43D-01 8.09D-01 6.10D-01 CP: 6.53D-01 8.28D-01 9.32D-01 8.30D-01 7.94D-01 E= -2210.08252342805 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2210.08252342820 IErMin=11 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 7.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.509D-03-0.179D-03-0.433D-02-0.554D-02-0.117D-01 Coeff-Com: -0.186D-01 0.137D-01 0.175D+00 0.368D+00 0.484D+00 Coeff: -0.731D-05 0.509D-03-0.179D-03-0.433D-02-0.554D-02-0.117D-01 Coeff: -0.186D-01 0.137D-01 0.175D+00 0.368D+00 0.484D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=1.21D-07 DE= 1.04D-10 OVMax= 5.95D-07 SCF Done: E(RB+HF-LYP) = -2210.08252343 A.U. after 11 cycles Convg = 0.4531D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055322954D+03 PE=-1.266642750987D+04 EE= 5.293965984285D+03 Leave Link 502 at Wed Jul 30 18:25:21 2008, MaxMem= 1009254400 cpu: 1634.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26015. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 18:25:42 2008, MaxMem= 1009254400 cpu: 38.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 18:25:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 18:28:25 2008, MaxMem= 1009254400 cpu: 561.6 (Enter /share/apps//g03/l716.exe) Dipole =-7.92236402D-04-4.00107407D-02-3.95594567D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000020867 -0.000039624 -0.000031907 2 29 -0.000002929 -0.000015061 -0.000088412 3 29 -0.000022849 -0.000028704 -0.000000407 4 29 0.000123538 -0.000053996 -0.000028802 5 29 0.000070228 0.000086342 0.000031050 6 29 -0.000061111 0.000075140 0.000014634 7 29 0.000028142 -0.000023184 -0.000046422 8 29 -0.000114100 -0.000037047 0.000068509 9 29 0.000020086 -0.000033273 0.000085952 10 29 -0.000003724 0.000062220 0.000033484 11 7 -0.000024930 -0.000004228 -0.000046577 12 6 -0.000009970 -0.000017234 -0.000010075 13 6 0.000037475 0.000047425 0.000040415 14 6 0.000009295 0.000008867 0.000015281 15 1 -0.000003268 0.000010435 -0.000001789 16 6 0.000011136 -0.000002627 -0.000028713 17 1 -0.000004612 -0.000018316 -0.000009785 18 6 -0.000027181 -0.000010192 0.000006130 19 1 -0.000005413 0.000000577 -0.000003462 20 1 0.000001538 -0.000009628 0.000003797 21 1 -0.000000484 0.000002108 -0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123538 RMS 0.000040319 Leave Link 716 at Wed Jul 30 18:28:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069510 RMS 0.000012750 Search for a local minimum. Step number 116 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114115116 Trust test= 1.47D+00 RLast= 1.41D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00112 0.00157 0.00211 0.00271 Eigenvalues --- 0.00404 0.00600 0.00739 0.00884 0.00946 Eigenvalues --- 0.01216 0.01299 0.01716 0.01971 0.02060 Eigenvalues --- 0.02068 0.02108 0.02129 0.02143 0.02188 Eigenvalues --- 0.02290 0.02382 0.02775 0.03007 0.03673 Eigenvalues --- 0.04039 0.04489 0.06018 0.06764 0.07711 Eigenvalues --- 0.08519 0.09066 0.09309 0.09623 0.10788 Eigenvalues --- 0.11204 0.11487 0.13579 0.15996 0.16006 Eigenvalues --- 0.16042 0.16137 0.17025 0.22080 0.22475 Eigenvalues --- 0.24509 0.33181 0.33636 0.33962 0.33979 Eigenvalues --- 0.36413 0.41102 0.43889 0.45443 0.45955 Eigenvalues --- 0.54561 0.620091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.17511818D-07. Quartic linear search produced a step of 0.88652. Iteration 1 RMS(Cart)= 0.00148113 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71542 0.00001 -0.00012 -0.00014 -0.00026 4.71517 R2 4.99817 -0.00001 -0.00127 -0.00028 -0.00155 4.99662 R3 7.29586 0.00002 -0.00144 -0.00012 -0.00156 7.29430 R4 4.76153 0.00005 -0.00078 0.00087 0.00009 4.76162 R5 3.86739 0.00004 0.00013 0.00015 0.00028 3.86767 R6 7.52561 -0.00002 0.00101 -0.00082 0.00019 7.52581 R7 4.64967 -0.00003 -0.00004 -0.00032 -0.00036 4.64931 R8 5.17207 -0.00004 -0.00029 -0.00006 -0.00036 5.17171 R9 4.71190 -0.00003 -0.00055 -0.00076 -0.00131 4.71059 R10 4.72285 -0.00002 0.00019 -0.00056 -0.00037 4.72248 R11 4.83670 0.00001 0.00133 0.00007 0.00141 4.83810 R12 4.81355 -0.00001 0.00027 -0.00001 0.00026 4.81381 R13 4.70512 0.00002 0.00195 0.00025 0.00220 4.70732 R14 4.65765 -0.00005 -0.00071 -0.00033 -0.00104 4.65662 R15 4.68607 0.00000 0.00050 -0.00005 0.00045 4.68652 R16 4.85194 -0.00007 -0.00135 -0.00100 -0.00235 4.84959 R17 4.77118 -0.00003 0.00083 -0.00019 0.00064 4.77183 R18 4.81788 -0.00002 0.00088 0.00009 0.00097 4.81885 R19 4.94138 0.00000 0.00001 0.00004 0.00005 4.94144 R20 4.58446 -0.00004 0.00016 -0.00069 -0.00053 4.58393 R21 4.63429 -0.00002 -0.00139 -0.00007 -0.00146 4.63283 R22 4.70923 -0.00002 0.00053 -0.00047 0.00006 4.70929 R23 4.70396 0.00001 -0.00045 0.00043 -0.00001 4.70394 R24 4.76019 0.00000 -0.00115 0.00015 -0.00100 4.75919 R25 4.87490 -0.00001 0.00128 -0.00048 0.00081 4.87571 R26 2.57303 0.00000 0.00001 0.00003 0.00005 2.57308 R27 2.57320 -0.00003 -0.00002 -0.00004 -0.00005 2.57315 R28 2.65248 -0.00001 -0.00003 -0.00003 -0.00006 2.65241 R29 2.05193 0.00000 -0.00001 0.00000 -0.00001 2.05193 R30 2.65223 0.00002 0.00002 0.00002 0.00004 2.65227 R31 2.05175 0.00001 -0.00001 0.00001 0.00000 2.05175 R32 2.66062 0.00000 0.00002 0.00002 0.00004 2.66066 R33 2.05118 0.00000 0.00000 0.00000 0.00001 2.05118 R34 2.66065 -0.00002 0.00000 -0.00002 -0.00002 2.66063 R35 2.05115 0.00000 -0.00001 0.00000 -0.00001 2.05114 R36 2.05313 0.00000 0.00000 0.00000 0.00000 2.05312 A1 1.38178 -0.00001 0.00006 -0.00009 -0.00003 1.38175 A2 2.66888 0.00001 0.00084 0.00081 0.00165 2.67052 A3 1.03421 -0.00001 0.00032 0.00000 0.00032 1.03453 A4 2.35041 0.00000 -0.00096 0.00068 -0.00029 2.35013 A5 2.19528 0.00000 -0.00100 -0.00032 -0.00132 2.19396 A6 2.56699 0.00000 -0.00037 -0.00097 -0.00134 2.56565 A7 1.37162 0.00000 0.00010 0.00004 0.00014 1.37176 A8 1.01644 0.00000 0.00008 0.00014 0.00022 1.01666 A9 1.76166 -0.00001 -0.00017 0.00011 -0.00006 1.76160 A10 1.62903 -0.00001 -0.00036 -0.00010 -0.00046 1.62857 A11 1.45049 -0.00001 -0.00067 0.00006 -0.00061 1.44988 A12 1.07487 -0.00001 -0.00028 0.00011 -0.00018 1.07469 A13 1.69210 0.00000 -0.00004 -0.00004 -0.00008 1.69202 A14 2.24211 0.00001 0.00021 0.00008 0.00028 2.24239 A15 2.02033 0.00001 -0.00034 0.00002 -0.00032 2.02001 A16 1.74050 0.00001 -0.00042 0.00021 -0.00021 1.74029 A17 1.07453 0.00000 -0.00004 0.00013 0.00009 1.07462 A18 1.43492 0.00002 0.00059 0.00012 0.00071 1.43563 A19 2.64751 0.00001 0.00045 -0.00024 0.00021 2.64772 A20 1.96257 0.00001 0.00038 -0.00006 0.00033 1.96289 A21 2.05317 0.00001 0.00069 0.00006 0.00075 2.05392 A22 1.68911 0.00001 0.00062 0.00007 0.00069 1.68980 A23 1.97418 0.00000 0.00013 -0.00017 -0.00004 1.97414 A24 2.10285 0.00001 0.00011 0.00026 0.00037 2.10322 A25 2.20979 0.00001 -0.00061 0.00012 -0.00049 2.20929 A26 1.74809 0.00001 0.00033 0.00010 0.00042 1.74851 A27 1.46602 -0.00001 -0.00051 -0.00005 -0.00055 1.46547 A28 1.10268 0.00000 0.00024 0.00017 0.00041 1.10309 A29 2.72404 0.00000 -0.00054 -0.00004 -0.00058 2.72346 A30 2.05848 0.00001 0.00018 0.00016 0.00034 2.05882 A31 2.04307 -0.00001 -0.00003 0.00000 -0.00003 2.04304 A32 1.70602 -0.00002 -0.00103 -0.00002 -0.00105 1.70497 A33 2.03529 0.00001 -0.00063 0.00018 -0.00045 2.03483 A34 1.75531 0.00000 0.00022 0.00011 0.00033 1.75564 A35 1.67577 0.00001 0.00078 0.00007 0.00085 1.67662 A36 1.71696 0.00000 0.00028 -0.00002 0.00026 1.71722 A37 1.07742 0.00000 0.00007 0.00007 0.00013 1.07756 A38 1.43273 0.00001 0.00095 0.00014 0.00108 1.43382 A39 2.09457 0.00000 0.00074 -0.00008 0.00066 2.09523 A40 2.48356 0.00001 0.00036 -0.00008 0.00028 2.48383 A41 2.02693 0.00000 -0.00010 0.00004 -0.00006 2.02687 A42 2.02000 -0.00001 0.00024 -0.00035 -0.00011 2.01990 A43 1.69948 0.00001 0.00075 0.00016 0.00092 1.70040 A44 2.03057 -0.00001 -0.00024 -0.00022 -0.00046 2.03011 A45 2.54698 -0.00001 -0.00080 0.00006 -0.00074 2.54624 A46 2.02020 -0.00001 -0.00044 -0.00027 -0.00071 2.01949 A47 2.04482 0.00000 -0.00044 0.00005 -0.00038 2.04443 A48 1.69554 -0.00001 -0.00065 0.00000 -0.00065 1.69489 A49 2.10187 -0.00002 -0.00009 -0.00026 -0.00035 2.10152 A50 2.10742 0.00003 0.00010 0.00028 0.00038 2.10780 A51 2.07386 -0.00001 -0.00002 -0.00002 -0.00004 2.07383 A52 2.13321 0.00001 0.00002 0.00001 0.00003 2.13324 A53 2.03013 0.00000 -0.00002 -0.00002 -0.00003 2.03010 A54 2.11985 -0.00001 -0.00001 0.00001 0.00000 2.11985 A55 2.13348 0.00001 0.00001 0.00001 0.00002 2.13350 A56 2.03041 0.00001 0.00001 0.00005 0.00005 2.03046 A57 2.11929 -0.00002 -0.00001 -0.00006 -0.00007 2.11922 A58 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A59 2.09039 0.00000 0.00002 0.00001 0.00003 2.09042 A60 2.11726 0.00000 -0.00002 -0.00001 -0.00004 2.11722 A61 2.07533 0.00000 0.00001 0.00000 0.00001 2.07534 A62 2.09050 0.00000 -0.00002 -0.00003 -0.00005 2.09045 A63 2.11736 0.00000 0.00001 0.00002 0.00004 2.11739 A64 2.07494 -0.00001 -0.00002 -0.00001 -0.00003 2.07492 A65 2.10412 0.00000 -0.00001 -0.00002 -0.00003 2.10409 A66 2.10412 0.00001 0.00003 0.00003 0.00006 2.10418 D1 -0.90073 -0.00001 0.00030 -0.00012 0.00018 -0.90055 D2 0.34815 -0.00001 -0.00014 -0.00012 -0.00026 0.34789 D3 2.60802 -0.00001 0.00121 -0.00172 -0.00051 2.60751 D4 -2.42629 -0.00001 0.00077 -0.00172 -0.00095 -2.42723 D5 0.28402 0.00000 0.00114 0.00028 0.00142 0.28544 D6 -0.99033 0.00001 0.00123 0.00011 0.00134 -0.98899 D7 -2.19002 0.00000 0.00169 0.00148 0.00316 -2.18686 D8 2.81881 0.00002 0.00177 0.00131 0.00308 2.82189 D9 -0.65758 0.00001 -0.00059 0.00017 -0.00042 -0.65801 D10 0.39040 0.00001 0.00004 0.00024 0.00028 0.39068 D11 2.28116 0.00001 -0.00059 0.00139 0.00080 2.28196 D12 -2.95405 0.00001 0.00004 0.00147 0.00151 -2.95254 D13 1.43400 0.00000 0.00009 -0.00024 -0.00014 1.43385 D14 0.11638 -0.00001 -0.00134 -0.00031 -0.00166 0.11472 D15 -2.65183 0.00000 -0.00139 0.00066 -0.00072 -2.65256 D16 2.31373 -0.00001 -0.00282 0.00059 -0.00223 2.31149 D17 -2.57825 0.00000 -0.00325 0.00316 -0.00009 -2.57834 D18 0.55508 0.00000 -0.00425 0.00312 -0.00113 0.55395 D19 1.91595 -0.00001 -0.00287 0.00079 -0.00208 1.91387 D20 -1.23391 -0.00001 -0.00387 0.00075 -0.00312 -1.23703 D21 1.01294 0.00000 -0.00245 0.00104 -0.00142 1.01152 D22 -2.13693 0.00000 -0.00346 0.00100 -0.00246 -2.13938 D23 0.13957 0.00000 -0.00138 0.00087 -0.00051 0.13906 D24 -3.01029 0.00000 -0.00238 0.00083 -0.00155 -3.01184 D25 -0.52765 0.00000 0.00038 0.00042 0.00080 -0.52685 D26 0.47460 0.00000 -0.00020 0.00037 0.00017 0.47476 D27 0.24181 0.00000 0.00015 -0.00027 -0.00012 0.24169 D28 -0.97777 -0.00001 0.00002 -0.00032 -0.00031 -0.97808 D29 0.01935 -0.00001 -0.00039 -0.00026 -0.00065 0.01870 D30 -1.01832 -0.00001 -0.00072 0.00008 -0.00064 -1.01896 D31 1.53106 -0.00001 -0.00064 -0.00015 -0.00079 1.53027 D32 0.27610 0.00000 -0.00005 -0.00010 -0.00015 0.27595 D33 -0.80592 0.00000 -0.00012 0.00015 0.00003 -0.80588 D34 0.20132 0.00001 0.00031 0.00020 0.00051 0.20183 D35 0.26503 0.00001 0.00026 -0.00003 0.00022 0.26525 D36 1.27227 0.00001 0.00068 0.00001 0.00070 1.27297 D37 1.78652 0.00000 -0.00073 -0.00025 -0.00098 1.78555 D38 0.61930 0.00000 -0.00053 -0.00033 -0.00086 0.61845 D39 1.13650 0.00001 -0.00055 -0.00022 -0.00077 1.13573 D40 -0.03072 0.00000 -0.00034 -0.00031 -0.00065 -0.03138 D41 -2.02519 0.00000 0.00009 -0.00004 0.00005 -2.02514 D42 0.09887 -0.00001 0.00043 -0.00062 -0.00019 0.09868 D43 -1.29920 -0.00001 -0.00021 0.00011 -0.00010 -1.29929 D44 0.82486 -0.00001 0.00014 -0.00047 -0.00033 0.82452 D45 -0.25423 0.00000 -0.00001 0.00008 0.00007 -0.25416 D46 -1.46352 0.00002 0.00063 0.00044 0.00107 -1.46245 D47 0.63537 0.00000 -0.00012 0.00028 0.00016 0.63553 D48 -0.57392 0.00002 0.00052 0.00064 0.00116 -0.57276 D49 0.55893 0.00000 -0.00021 0.00017 -0.00005 0.55888 D50 -0.62944 -0.00001 -0.00066 0.00013 -0.00052 -0.62996 D51 -0.26132 -0.00001 -0.00028 0.00001 -0.00027 -0.26159 D52 -1.44969 -0.00002 -0.00073 -0.00002 -0.00075 -1.45044 D53 -1.15120 0.00000 -0.00085 -0.00004 -0.00089 -1.15209 D54 0.13120 -0.00001 -0.00053 0.00014 -0.00039 0.13081 D55 -0.43306 0.00001 -0.00068 -0.00018 -0.00086 -0.43392 D56 0.84933 0.00000 -0.00036 0.00001 -0.00035 0.84898 D57 1.95481 0.00001 0.00053 0.00009 0.00062 1.95543 D58 1.25003 0.00000 0.00044 -0.00014 0.00030 1.25033 D59 0.73955 0.00000 0.00069 -0.00009 0.00059 0.74014 D60 0.03478 0.00000 0.00060 -0.00032 0.00027 0.03505 D61 0.25792 0.00000 0.00003 -0.00010 -0.00007 0.25785 D62 1.31203 -0.00001 -0.00059 -0.00003 -0.00062 1.31141 D63 -0.86646 0.00000 0.00031 -0.00012 0.00019 -0.86626 D64 0.18765 -0.00001 -0.00031 -0.00005 -0.00035 0.18730 D65 -1.00948 0.00001 0.00032 0.00022 0.00054 -1.00894 D66 -0.18803 0.00002 0.00026 0.00043 0.00069 -0.18734 D67 0.05589 0.00001 0.00052 -0.00004 0.00048 0.05637 D68 0.87734 0.00001 0.00046 0.00017 0.00063 0.87797 D69 2.38985 0.00001 -0.00034 -0.00022 -0.00056 2.38929 D70 0.59776 0.00000 0.00052 -0.00041 0.00010 0.59786 D71 0.59913 -0.00001 -0.00108 -0.00011 -0.00120 0.59794 D72 -1.19296 -0.00002 -0.00023 -0.00030 -0.00053 -1.19349 D73 -0.59229 0.00000 0.00064 0.00029 0.00092 -0.59137 D74 0.64207 -0.00001 -0.00015 0.00014 -0.00002 0.64205 D75 -1.46645 0.00001 0.00067 0.00026 0.00093 -1.46552 D76 -0.23209 -0.00001 -0.00012 0.00011 -0.00001 -0.23210 D77 -0.87102 -0.00001 0.00013 -0.00036 -0.00023 -0.87125 D78 0.17078 0.00000 0.00003 -0.00018 -0.00015 0.17063 D79 0.23059 0.00000 0.00027 -0.00022 0.00005 0.23064 D80 1.27239 0.00001 0.00017 -0.00004 0.00013 1.27252 D81 1.29555 0.00000 -0.00012 -0.00006 -0.00018 1.29537 D82 0.20656 0.00001 -0.00022 0.00023 0.00001 0.20656 D83 0.23168 0.00001 0.00009 -0.00013 -0.00004 0.23165 D84 -0.85731 0.00002 -0.00001 0.00016 0.00015 -0.85716 D85 -0.60922 0.00001 -0.00075 0.00057 -0.00018 -0.60940 D86 0.60130 0.00001 -0.00017 0.00050 0.00033 0.60163 D87 -1.43792 -0.00001 -0.00085 0.00029 -0.00056 -1.43848 D88 -0.22740 0.00000 -0.00027 0.00022 -0.00005 -0.22745 D89 -2.09044 0.00001 0.00047 -0.00014 0.00034 -2.09010 D90 0.12610 -0.00001 -0.00026 -0.00052 -0.00079 0.12532 D91 -1.38235 0.00000 0.00049 -0.00017 0.00032 -1.38203 D92 0.83419 -0.00002 -0.00024 -0.00056 -0.00080 0.83339 D93 0.43613 0.00001 0.00125 0.00035 0.00159 0.43772 D94 -0.28849 0.00001 0.00153 0.00036 0.00188 -0.28661 D95 -0.42540 0.00000 -0.00006 0.00027 0.00021 -0.42519 D96 -1.15001 0.00001 0.00022 0.00028 0.00050 -1.14952 D97 3.13316 0.00000 -0.00091 0.00001 -0.00090 3.13226 D98 -0.00818 0.00000 -0.00088 -0.00010 -0.00098 -0.00916 D99 -0.00032 0.00000 0.00008 0.00004 0.00012 -0.00020 D100 3.14152 0.00000 0.00010 -0.00006 0.00004 3.14156 D101 -3.13302 0.00000 0.00084 0.00013 0.00097 -3.13205 D102 0.00928 0.00000 0.00106 -0.00013 0.00093 0.01021 D103 0.00044 0.00000 -0.00015 0.00009 -0.00006 0.00038 D104 -3.14045 0.00000 0.00007 -0.00016 -0.00010 -3.14055 D105 -0.00014 0.00000 -0.00002 -0.00004 -0.00006 -0.00020 D106 3.14116 0.00000 -0.00001 -0.00001 -0.00001 3.14114 D107 3.14119 0.00000 -0.00005 0.00007 0.00003 3.14122 D108 -0.00070 0.00000 -0.00003 0.00010 0.00007 -0.00063 D109 -0.00009 0.00000 0.00016 -0.00023 -0.00006 -0.00015 D110 -3.14098 0.00000 0.00013 -0.00014 -0.00001 -3.14099 D111 3.14076 0.00000 -0.00007 0.00004 -0.00002 3.14074 D112 -0.00013 0.00000 -0.00010 0.00013 0.00003 -0.00010 D113 0.00048 0.00000 0.00003 -0.00010 -0.00007 0.00041 D114 -3.14147 0.00000 -0.00007 0.00007 -0.00001 -3.14148 D115 -3.14081 0.00000 0.00002 -0.00013 -0.00011 -3.14092 D116 0.00042 0.00000 -0.00009 0.00004 -0.00005 0.00037 D117 -0.00037 0.00001 -0.00010 0.00022 0.00012 -0.00025 D118 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14154 D119 3.14050 0.00000 -0.00007 0.00014 0.00007 3.14057 D120 -0.00073 0.00000 0.00004 -0.00003 0.00001 -0.00072 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007418 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-4.797350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 18:28:47 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.371722 -0.494960 -0.060433 2 29 0 -0.628170 0.595260 6.443505 3 29 0 1.854112 -1.319917 3.987784 4 29 0 -1.578244 1.168082 4.247519 5 29 0 -0.616183 -1.100030 4.295096 6 29 0 0.289014 -1.850933 2.032487 7 29 0 -1.100265 0.137501 2.043016 8 29 0 0.033483 2.287334 2.593594 9 29 0 1.449707 0.308145 2.070780 10 29 0 0.920738 0.927712 4.518903 11 7 0 0.172541 -0.247610 -2.082327 12 6 0 0.969378 0.630994 -2.750983 13 6 0 -0.748641 -0.963685 -2.784295 14 6 0 0.873048 0.822657 -4.138092 15 1 0 1.689206 1.180270 -2.151669 16 6 0 -0.903836 -0.826961 -4.172494 17 1 0 -1.362935 -1.651342 -2.211055 18 6 0 -0.079373 0.081514 -4.863320 19 1 0 1.528305 1.534119 -4.630678 20 1 0 -1.651671 -1.417701 -4.692014 21 1 0 -0.176627 0.208747 -5.937918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.670051 0.000000 3 Cu 4.389316 3.982486 0.000000 4 Cu 5.012637 2.460309 4.247196 0.000000 5 Cu 4.506961 2.736753 2.499030 2.464175 0.000000 6 Cu 2.495159 5.126614 2.560214 4.184193 2.550026 7 Cu 2.644097 4.449351 3.825511 2.479999 2.614897 8 Cu 3.859977 4.257079 4.274426 2.566293 3.845961 9 Cu 2.519742 4.849817 2.547358 3.827031 3.346407 10 Cu 4.826566 2.492736 2.491006 2.525141 2.554204 11 N 2.046682 8.604730 6.389348 6.718362 6.482301 12 C 2.977251 9.332312 7.071053 7.467120 7.426822 13 C 2.982338 9.359333 7.263764 7.394531 7.081942 14 C 4.314481 10.689975 8.460672 8.743376 8.776855 15 H 2.985871 8.921294 6.631064 7.185122 7.216326 16 C 4.318138 10.714390 8.627828 8.679381 8.476874 17 H 2.995235 8.971539 6.991769 7.050439 6.572030 18 C 4.858346 11.331787 9.167573 9.297022 9.249907 19 H 5.132444 11.321191 9.084577 9.413129 9.550236 20 H 5.137812 11.362189 9.361568 9.306284 9.052143 21 H 5.944805 12.395681 10.245988 10.326082 10.325728 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425712 0.000000 8 Cu 4.183945 2.492048 0.000000 9 Cu 2.451590 2.555826 2.489219 0.000000 10 Cu 3.781826 3.292250 2.518454 2.580112 0.000000 11 N 4.417681 4.334374 5.320668 4.380447 6.746660 12 C 5.431800 5.244939 5.673082 4.856372 7.276102 13 C 5.006529 4.963787 6.332656 5.479237 7.726637 14 C 6.750202 6.524530 6.940154 6.256784 8.657764 15 H 5.353120 5.144307 5.146312 4.318222 6.719439 16 C 6.401032 6.292959 7.507153 6.768021 9.052532 17 H 4.558116 4.622345 6.367716 5.484948 7.560359 18 C 7.170928 6.981606 7.777142 7.104307 9.473246 19 H 7.575763 7.307400 7.415654 6.813129 9.189761 20 H 7.012336 6.934214 8.345484 7.637570 9.846789 21 H 8.245390 8.034518 8.783584 8.172765 10.538796 11 12 13 14 15 11 N 0.000000 12 C 1.361615 0.000000 13 C 1.361653 2.344291 0.000000 14 C 2.421229 1.403597 2.766524 0.000000 15 H 2.084208 1.085833 3.307545 2.177126 0.000000 16 C 2.421371 2.766814 1.403523 2.424818 3.851828 17 H 2.084400 3.307608 1.085741 3.851463 4.163787 18 C 2.811708 2.421523 2.421302 1.407961 3.418799 19 H 3.392159 2.159001 3.851316 1.085440 2.509299 20 H 3.392245 3.851578 2.158932 3.420561 4.936017 21 H 3.898174 3.412942 3.412789 2.172113 4.331382 16 17 18 19 20 16 C 0.000000 17 H 2.176607 0.000000 18 C 1.407944 3.418308 0.000000 19 H 3.420518 4.935687 2.179177 0.000000 20 H 1.085417 2.508608 2.179246 4.339269 0.000000 21 H 2.172152 4.330908 1.086466 2.524338 2.524552 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3042729 0.0873844 0.0818950 Leave Link 202 at Wed Jul 30 18:28:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.4172749016 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 18:29:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26015. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 18:29:26 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 18:29:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 18:29:51 2008, MaxMem= 1009254400 cpu: 8.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08251796098 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08251796098 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 3.36D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=4.65D-04 OVMax= 6.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 E= -2210.08252397301 Delta-E= -0.000006012031 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08252397301 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.101D+01 Coeff: -0.146D-01 0.101D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.35D-04 DE=-6.01D-06 OVMax= 1.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 1.06D+00 E= -2210.08252378429 Delta-E= 0.000000188725 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08252397301 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 8.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.733D+00 0.300D+00 Coeff: -0.328D-01 0.733D+00 0.300D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=1.21D-04 DE= 1.89D-07 OVMax= 9.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.06D+00 3.63D-01 E= -2210.08252409060 Delta-E= -0.000000306315 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252409060 IErMin= 4 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 8.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.279D+00 0.162D+00 0.573D+00 Coeff: -0.148D-01 0.279D+00 0.162D+00 0.573D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.82D-05 DE=-3.06D-07 OVMax= 7.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.09D-07 CP: 1.00D+00 1.07D+00 4.21D-01 6.67D-01 E= -2210.08252409706 Delta-E= -0.000000006461 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252409706 IErMin= 5 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 8.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.433D-01 0.465D-01 0.431D+00 0.483D+00 Coeff: -0.353D-02 0.433D-01 0.465D-01 0.431D+00 0.483D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=1.27D-05 DE=-6.46D-09 OVMax= 3.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.41D-07 CP: 1.00D+00 1.07D+00 4.20D-01 7.82D-01 5.83D-01 E= -2210.08252410156 Delta-E= -0.000000004497 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252410156 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-04-0.188D-01 0.881D-02 0.271D+00 0.394D+00 0.345D+00 Coeff: -0.838D-04-0.188D-01 0.881D-02 0.271D+00 0.394D+00 0.345D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.59D-06 DE=-4.50D-09 OVMax= 8.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.07D+00 4.18D-01 8.02D-01 6.88D-01 CP: 6.37D-01 E= -2210.08252410254 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252410254 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.179D-01-0.203D-02 0.928D-01 0.160D+00 0.182D+00 Coeff-Com: 0.584D+00 Coeff: 0.491D-03-0.179D-01-0.203D-02 0.928D-01 0.160D+00 0.182D+00 Coeff: 0.584D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=2.15D-06 DE=-9.76D-10 OVMax= 6.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.07D+00 4.23D-01 8.22D-01 7.01D-01 CP: 6.26D-01 8.60D-01 E= -2210.08252410260 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252410260 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 8.76D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.839D-02-0.272D-02 0.153D-01 0.344D-01 0.571D-01 Coeff-Com: 0.342D+00 0.562D+00 Coeff: 0.330D-03-0.839D-02-0.272D-02 0.153D-01 0.344D-01 0.571D-01 Coeff: 0.342D+00 0.562D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=9.95D-07 DE=-6.46D-11 OVMax= 3.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.07D+00 4.24D-01 8.28D-01 7.01D-01 CP: 6.36D-01 9.26D-01 1.00D+00 E= -2210.08252410262 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08252410262 IErMin= 9 ErrMin= 6.13D-08 ErrMax= 6.13D-08 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 8.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.175D-02-0.127D-02-0.878D-02-0.115D-01-0.274D-02 Coeff-Com: 0.948D-01 0.423D+00 0.508D+00 Coeff: 0.114D-03-0.175D-02-0.127D-02-0.878D-02-0.115D-01-0.274D-02 Coeff: 0.948D-01 0.423D+00 0.508D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=4.96D-07 DE=-1.91D-11 OVMax= 2.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.07D+00 4.24D-01 8.29D-01 7.06D-01 CP: 6.60D-01 9.49D-01 1.09D+00 6.45D-01 E= -2210.08252410262 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2210.08252410262 IErMin=10 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04 0.488D-03-0.257D-03-0.881D-02-0.146D-01-0.156D-01 Coeff-Com: -0.567D-02 0.170D+00 0.388D+00 0.486D+00 Coeff: 0.143D-04 0.488D-03-0.257D-03-0.881D-02-0.146D-01-0.156D-01 Coeff: -0.567D-02 0.170D+00 0.388D+00 0.486D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=2.15D-07 DE= 0.00D+00 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -2210.08252410 A.U. after 10 cycles Convg = 0.9664D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055077881D+03 PE=-1.266661315201D+04 EE= 5.294058275124D+03 Leave Link 502 at Wed Jul 30 18:36:31 2008, MaxMem= 1009254400 cpu: 1529.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26015. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 18:36:52 2008, MaxMem= 1009254400 cpu: 39.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 18:37:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 18:39:35 2008, MaxMem= 1009254400 cpu: 564.3 (Enter /share/apps//g03/l716.exe) Dipole =-5.81568758D-04-4.05408619D-02-3.95532082D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000024055 -0.000036711 -0.000067773 2 29 -0.000010454 -0.000022599 -0.000046290 3 29 -0.000060752 0.000014812 -0.000018100 4 29 0.000093819 -0.000048043 -0.000034589 5 29 0.000085637 0.000055679 0.000015429 6 29 -0.000056247 0.000024701 0.000038678 7 29 0.000007285 0.000001026 -0.000018446 8 29 -0.000094346 -0.000002271 0.000021777 9 29 0.000029469 0.000008125 0.000122915 10 29 0.000035276 0.000006387 0.000004425 11 7 0.000011437 -0.000008954 -0.000040004 12 6 -0.000017223 -0.000011855 0.000017686 13 6 0.000023734 0.000037364 0.000028628 14 6 -0.000000485 0.000004327 -0.000011649 15 1 0.000000387 0.000010334 -0.000000542 16 6 0.000002212 0.000001464 -0.000016922 17 1 -0.000003055 -0.000016556 -0.000005268 18 6 -0.000012927 -0.000008618 0.000014020 19 1 -0.000006999 0.000001776 0.000000469 20 1 0.000000443 -0.000009028 -0.000000387 21 1 -0.000003156 -0.000001360 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122915 RMS 0.000034663 Leave Link 716 at Wed Jul 30 18:39:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055787 RMS 0.000010243 Search for a local minimum. Step number 117 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114115116 117 Trust test= 1.41D+00 RLast= 1.16D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00114 0.00156 0.00200 0.00275 Eigenvalues --- 0.00397 0.00574 0.00766 0.00913 0.00953 Eigenvalues --- 0.01170 0.01300 0.01411 0.01949 0.02060 Eigenvalues --- 0.02068 0.02108 0.02131 0.02144 0.02187 Eigenvalues --- 0.02283 0.02376 0.02783 0.03030 0.03633 Eigenvalues --- 0.03745 0.04448 0.05903 0.06598 0.07792 Eigenvalues --- 0.08129 0.09112 0.09237 0.09656 0.10551 Eigenvalues --- 0.11074 0.11542 0.13515 0.16000 0.16012 Eigenvalues --- 0.16030 0.16134 0.16995 0.22105 0.22481 Eigenvalues --- 0.24525 0.33180 0.33635 0.33961 0.33983 Eigenvalues --- 0.36412 0.41143 0.43887 0.45457 0.45921 Eigenvalues --- 0.54550 0.619601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.24957773D-07. Quartic linear search produced a step of 0.65435. Iteration 1 RMS(Cart)= 0.00151107 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71517 0.00002 -0.00017 0.00007 -0.00010 4.71507 R2 4.99662 0.00000 -0.00102 0.00007 -0.00095 4.99567 R3 7.29430 0.00002 -0.00102 0.00102 0.00000 7.29430 R4 4.76162 0.00006 0.00006 0.00109 0.00115 4.76277 R5 3.86767 0.00002 0.00018 0.00006 0.00024 3.86791 R6 7.52581 -0.00002 0.00013 -0.00112 -0.00099 7.52482 R7 4.64931 -0.00001 -0.00024 -0.00013 -0.00037 4.64894 R8 5.17171 -0.00003 -0.00023 -0.00053 -0.00076 5.17095 R9 4.71059 0.00000 -0.00086 -0.00041 -0.00127 4.70932 R10 4.72248 -0.00004 -0.00024 -0.00061 -0.00085 4.72164 R11 4.83810 -0.00001 0.00092 -0.00029 0.00063 4.83873 R12 4.81381 -0.00002 0.00017 -0.00013 0.00004 4.81385 R13 4.70732 -0.00001 0.00144 -0.00025 0.00119 4.70851 R14 4.65662 -0.00004 -0.00068 -0.00022 -0.00090 4.65572 R15 4.68652 -0.00001 0.00029 -0.00019 0.00010 4.68662 R16 4.84959 -0.00004 -0.00154 -0.00069 -0.00223 4.84736 R17 4.77183 -0.00002 0.00042 -0.00026 0.00016 4.77198 R18 4.81885 -0.00003 0.00063 -0.00021 0.00042 4.81927 R19 4.94144 0.00000 0.00004 0.00028 0.00031 4.94175 R20 4.58393 -0.00002 -0.00035 -0.00061 -0.00096 4.58297 R21 4.63283 0.00000 -0.00095 0.00033 -0.00062 4.63222 R22 4.70929 -0.00001 0.00004 -0.00037 -0.00034 4.70895 R23 4.70394 0.00001 -0.00001 0.00051 0.00050 4.70444 R24 4.75919 0.00002 -0.00065 0.00041 -0.00025 4.75894 R25 4.87571 -0.00003 0.00053 -0.00061 -0.00008 4.87563 R26 2.57308 -0.00001 0.00003 0.00002 0.00005 2.57313 R27 2.57315 -0.00002 -0.00004 -0.00003 -0.00006 2.57309 R28 2.65241 0.00001 -0.00004 -0.00001 -0.00005 2.65236 R29 2.05193 0.00001 0.00000 0.00000 0.00000 2.05193 R30 2.65227 0.00001 0.00003 0.00002 0.00004 2.65232 R31 2.05175 0.00001 0.00000 0.00001 0.00001 2.05176 R32 2.66066 0.00000 0.00003 0.00001 0.00004 2.66070 R33 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R34 2.66063 -0.00001 -0.00002 -0.00002 -0.00003 2.66060 R35 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R36 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A1 1.38175 -0.00001 -0.00002 -0.00017 -0.00019 1.38156 A2 2.67052 0.00001 0.00108 0.00043 0.00151 2.67204 A3 1.03453 -0.00001 0.00021 -0.00021 0.00000 1.03453 A4 2.35013 0.00000 -0.00019 0.00112 0.00093 2.35106 A5 2.19396 0.00000 -0.00086 0.00021 -0.00066 2.19330 A6 2.56565 0.00000 -0.00088 -0.00077 -0.00164 2.56400 A7 1.37176 -0.00001 0.00009 0.00001 0.00010 1.37186 A8 1.01666 0.00000 0.00015 0.00016 0.00031 1.01697 A9 1.76160 0.00000 -0.00004 0.00008 0.00004 1.76163 A10 1.62857 0.00000 -0.00030 0.00002 -0.00029 1.62828 A11 1.44988 0.00000 -0.00040 0.00018 -0.00022 1.44966 A12 1.07469 0.00000 -0.00012 0.00016 0.00005 1.07474 A13 1.69202 0.00000 -0.00006 0.00005 -0.00001 1.69201 A14 2.24239 0.00001 0.00019 -0.00002 0.00017 2.24256 A15 2.02001 0.00001 -0.00021 0.00013 -0.00008 2.01994 A16 1.74029 0.00001 -0.00014 0.00035 0.00021 1.74050 A17 1.07462 0.00000 0.00006 0.00012 0.00018 1.07480 A18 1.43563 0.00001 0.00046 0.00001 0.00048 1.43610 A19 2.64772 0.00001 0.00014 -0.00013 0.00000 2.64772 A20 1.96289 0.00001 0.00021 -0.00004 0.00017 1.96306 A21 2.05392 0.00001 0.00049 -0.00010 0.00039 2.05431 A22 1.68980 0.00001 0.00045 -0.00015 0.00030 1.69010 A23 1.97414 0.00000 -0.00002 -0.00019 -0.00021 1.97393 A24 2.10322 0.00000 0.00024 0.00016 0.00040 2.10363 A25 2.20929 0.00001 -0.00032 0.00030 -0.00002 2.20927 A26 1.74851 0.00001 0.00028 -0.00001 0.00027 1.74878 A27 1.46547 -0.00001 -0.00036 0.00002 -0.00034 1.46513 A28 1.10309 0.00000 0.00027 -0.00005 0.00022 1.10331 A29 2.72346 0.00000 -0.00038 0.00022 -0.00016 2.72331 A30 2.05882 0.00000 0.00022 0.00009 0.00031 2.05913 A31 2.04304 -0.00001 -0.00002 -0.00007 -0.00009 2.04295 A32 1.70497 -0.00001 -0.00069 0.00014 -0.00055 1.70442 A33 2.03483 0.00001 -0.00030 0.00040 0.00010 2.03493 A34 1.75564 0.00000 0.00022 -0.00009 0.00013 1.75577 A35 1.67662 0.00000 0.00056 -0.00017 0.00038 1.67701 A36 1.71722 -0.00001 0.00017 -0.00017 0.00000 1.71723 A37 1.07756 0.00000 0.00009 -0.00010 -0.00001 1.07754 A38 1.43382 0.00001 0.00071 -0.00008 0.00063 1.43445 A39 2.09523 0.00000 0.00043 -0.00027 0.00016 2.09539 A40 2.48383 0.00001 0.00018 0.00000 0.00019 2.48402 A41 2.02687 0.00001 -0.00004 0.00006 0.00002 2.02690 A42 2.01990 -0.00001 -0.00007 -0.00024 -0.00031 2.01959 A43 1.70040 0.00001 0.00060 -0.00001 0.00059 1.70099 A44 2.03011 -0.00001 -0.00030 -0.00015 -0.00045 2.02966 A45 2.54624 -0.00001 -0.00048 0.00001 -0.00047 2.54577 A46 2.01949 -0.00001 -0.00046 -0.00020 -0.00067 2.01883 A47 2.04443 0.00000 -0.00025 0.00014 -0.00012 2.04432 A48 1.69489 -0.00001 -0.00042 -0.00001 -0.00043 1.69446 A49 2.10152 -0.00001 -0.00023 -0.00021 -0.00044 2.10108 A50 2.10780 0.00001 0.00025 0.00022 0.00047 2.10827 A51 2.07383 0.00000 -0.00002 -0.00001 -0.00003 2.07380 A52 2.13324 0.00000 0.00002 0.00000 0.00002 2.13326 A53 2.03010 0.00000 -0.00002 -0.00001 -0.00003 2.03007 A54 2.11985 0.00000 0.00000 0.00001 0.00001 2.11986 A55 2.13350 0.00001 0.00001 0.00001 0.00002 2.13352 A56 2.03046 0.00001 0.00004 0.00004 0.00007 2.03054 A57 2.11922 -0.00001 -0.00005 -0.00005 -0.00009 2.11912 A58 2.07554 0.00000 0.00000 0.00000 0.00001 2.07555 A59 2.09042 0.00000 0.00002 0.00000 0.00002 2.09044 A60 2.11722 0.00000 -0.00002 0.00000 -0.00003 2.11720 A61 2.07534 0.00000 0.00001 0.00000 0.00000 2.07535 A62 2.09045 0.00000 -0.00003 -0.00001 -0.00004 2.09041 A63 2.11739 0.00000 0.00003 0.00001 0.00004 2.11743 A64 2.07492 0.00000 -0.00002 0.00000 -0.00002 2.07490 A65 2.10409 0.00000 -0.00002 -0.00001 -0.00003 2.10406 A66 2.10418 0.00000 0.00004 0.00001 0.00005 2.10423 D1 -0.90055 -0.00001 0.00012 -0.00021 -0.00009 -0.90064 D2 0.34789 -0.00001 -0.00017 -0.00011 -0.00028 0.34761 D3 2.60751 -0.00001 -0.00033 -0.00241 -0.00275 2.60476 D4 -2.42723 -0.00001 -0.00062 -0.00232 -0.00294 -2.43018 D5 0.28544 -0.00001 0.00093 -0.00028 0.00065 0.28609 D6 -0.98899 0.00001 0.00087 -0.00028 0.00060 -0.98840 D7 -2.18686 0.00000 0.00207 0.00066 0.00273 -2.18413 D8 2.82189 0.00001 0.00201 0.00067 0.00268 2.82457 D9 -0.65801 0.00001 -0.00028 0.00027 0.00000 -0.65801 D10 0.39068 0.00001 0.00018 0.00022 0.00040 0.39108 D11 2.28196 0.00001 0.00053 0.00159 0.00211 2.28407 D12 -2.95254 0.00001 0.00099 0.00153 0.00252 -2.95002 D13 1.43385 0.00000 -0.00009 -0.00004 -0.00014 1.43372 D14 0.11472 0.00000 -0.00108 0.00024 -0.00085 0.11387 D15 -2.65256 0.00000 -0.00047 0.00147 0.00100 -2.65156 D16 2.31149 0.00000 -0.00146 0.00175 0.00028 2.31178 D17 -2.57834 0.00000 -0.00006 0.00180 0.00174 -2.57659 D18 0.55395 0.00000 -0.00074 0.00195 0.00122 0.55516 D19 1.91387 -0.00001 -0.00136 -0.00092 -0.00229 1.91158 D20 -1.23703 0.00000 -0.00204 -0.00077 -0.00282 -1.23985 D21 1.01152 0.00000 -0.00093 -0.00090 -0.00183 1.00969 D22 -2.13938 0.00000 -0.00161 -0.00075 -0.00236 -2.14174 D23 0.13906 0.00000 -0.00033 -0.00144 -0.00177 0.13729 D24 -3.01184 0.00000 -0.00102 -0.00128 -0.00230 -3.01414 D25 -0.52685 0.00000 0.00052 0.00007 0.00059 -0.52626 D26 0.47476 0.00000 0.00011 0.00020 0.00031 0.47507 D27 0.24169 0.00001 -0.00008 -0.00017 -0.00025 0.24144 D28 -0.97808 -0.00001 -0.00020 -0.00027 -0.00047 -0.97855 D29 0.01870 -0.00001 -0.00043 -0.00010 -0.00052 0.01818 D30 -1.01896 -0.00001 -0.00042 0.00023 -0.00019 -1.01915 D31 1.53027 -0.00001 -0.00052 -0.00003 -0.00054 1.52972 D32 0.27595 0.00000 -0.00010 -0.00009 -0.00018 0.27577 D33 -0.80588 0.00001 0.00002 0.00023 0.00025 -0.80563 D34 0.20183 0.00001 0.00033 0.00010 0.00043 0.20227 D35 0.26525 0.00001 0.00015 0.00004 0.00019 0.26544 D36 1.27297 0.00001 0.00046 -0.00009 0.00037 1.27334 D37 1.78555 0.00001 -0.00064 0.00016 -0.00047 1.78507 D38 0.61845 0.00001 -0.00056 0.00008 -0.00048 0.61796 D39 1.13573 0.00000 -0.00051 0.00007 -0.00044 1.13529 D40 -0.03138 0.00000 -0.00043 -0.00002 -0.00045 -0.03183 D41 -2.02514 0.00000 0.00003 -0.00011 -0.00008 -2.02521 D42 0.09868 -0.00001 -0.00012 -0.00041 -0.00053 0.09814 D43 -1.29929 -0.00001 -0.00006 -0.00002 -0.00008 -1.29937 D44 0.82452 -0.00001 -0.00022 -0.00032 -0.00054 0.82399 D45 -0.25416 0.00000 0.00005 -0.00003 0.00002 -0.25414 D46 -1.46245 0.00001 0.00070 0.00022 0.00092 -1.46154 D47 0.63553 -0.00001 0.00011 0.00010 0.00021 0.63574 D48 -0.57276 0.00001 0.00076 0.00035 0.00111 -0.57165 D49 0.55888 0.00000 -0.00003 0.00001 -0.00002 0.55886 D50 -0.62996 -0.00001 -0.00034 0.00007 -0.00027 -0.63023 D51 -0.26159 -0.00001 -0.00018 -0.00005 -0.00023 -0.26182 D52 -1.45044 -0.00001 -0.00049 0.00002 -0.00047 -1.45091 D53 -1.15209 0.00000 -0.00058 0.00029 -0.00030 -1.15239 D54 0.13081 -0.00001 -0.00025 0.00027 0.00001 0.13082 D55 -0.43392 0.00001 -0.00056 0.00024 -0.00032 -0.43424 D56 0.84898 0.00000 -0.00023 0.00022 -0.00001 0.84897 D57 1.95543 0.00001 0.00040 -0.00008 0.00032 1.95575 D58 1.25033 0.00000 0.00019 -0.00015 0.00004 1.25038 D59 0.74014 0.00000 0.00039 -0.00015 0.00024 0.74039 D60 0.03505 -0.00001 0.00018 -0.00021 -0.00004 0.03502 D61 0.25785 0.00000 -0.00005 0.00002 -0.00003 0.25782 D62 1.31141 0.00000 -0.00040 0.00012 -0.00028 1.31113 D63 -0.86626 0.00000 0.00013 -0.00013 0.00000 -0.86627 D64 0.18730 0.00000 -0.00023 -0.00002 -0.00026 0.18705 D65 -1.00894 0.00001 0.00035 0.00011 0.00046 -1.00848 D66 -0.18734 0.00001 0.00045 0.00021 0.00066 -0.18668 D67 0.05637 0.00001 0.00032 -0.00006 0.00026 0.05663 D68 0.87797 0.00001 0.00041 0.00005 0.00046 0.87843 D69 2.38929 0.00001 -0.00037 0.00008 -0.00029 2.38900 D70 0.59786 0.00000 0.00007 -0.00047 -0.00040 0.59746 D71 0.59794 0.00000 -0.00078 0.00025 -0.00054 0.59740 D72 -1.19349 -0.00001 -0.00035 -0.00030 -0.00065 -1.19414 D73 -0.59137 0.00000 0.00060 -0.00011 0.00050 -0.59087 D74 0.64205 -0.00001 -0.00001 -0.00010 -0.00011 0.64194 D75 -1.46552 0.00001 0.00061 -0.00004 0.00057 -1.46495 D76 -0.23210 0.00000 0.00000 -0.00004 -0.00004 -0.23214 D77 -0.87125 -0.00001 -0.00015 -0.00026 -0.00041 -0.87166 D78 0.17063 0.00000 -0.00010 -0.00010 -0.00020 0.17043 D79 0.23064 0.00000 0.00003 -0.00008 -0.00005 0.23059 D80 1.27252 0.00001 0.00008 0.00008 0.00016 1.27267 D81 1.29537 -0.00001 -0.00012 0.00003 -0.00009 1.29528 D82 0.20656 0.00001 0.00000 0.00031 0.00031 0.20687 D83 0.23165 0.00000 -0.00002 0.00004 0.00001 0.23166 D84 -0.85716 0.00001 0.00010 0.00031 0.00041 -0.85675 D85 -0.60940 0.00001 -0.00012 0.00044 0.00033 -0.60907 D86 0.60163 0.00001 0.00022 0.00027 0.00049 0.60212 D87 -1.43848 0.00000 -0.00037 0.00025 -0.00011 -1.43859 D88 -0.22745 0.00000 -0.00003 0.00008 0.00005 -0.22740 D89 -2.09010 0.00000 0.00022 -0.00004 0.00018 -2.08992 D90 0.12532 -0.00001 -0.00051 -0.00037 -0.00089 0.12443 D91 -1.38203 0.00000 0.00021 -0.00018 0.00003 -1.38200 D92 0.83339 -0.00002 -0.00052 -0.00051 -0.00103 0.83236 D93 0.43772 0.00000 0.00104 -0.00011 0.00093 0.43865 D94 -0.28661 0.00001 0.00123 -0.00019 0.00105 -0.28556 D95 -0.42519 0.00000 0.00014 0.00022 0.00035 -0.42483 D96 -1.14952 0.00001 0.00033 0.00014 0.00047 -1.14905 D97 3.13226 0.00000 -0.00059 0.00011 -0.00048 3.13178 D98 -0.00916 0.00000 -0.00064 0.00016 -0.00048 -0.00964 D99 -0.00020 0.00000 0.00008 -0.00004 0.00003 -0.00017 D100 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14159 D101 -3.13205 0.00000 0.00063 -0.00018 0.00045 -3.13160 D102 0.01021 0.00000 0.00061 -0.00016 0.00045 0.01066 D103 0.00038 0.00000 -0.00004 -0.00003 -0.00007 0.00031 D104 -3.14055 0.00000 -0.00006 -0.00001 -0.00007 -3.14061 D105 -0.00020 0.00000 -0.00004 0.00005 0.00001 -0.00019 D106 3.14114 0.00000 -0.00001 0.00003 0.00002 3.14116 D107 3.14122 0.00000 0.00002 -0.00001 0.00001 3.14122 D108 -0.00063 0.00000 0.00005 -0.00003 0.00002 -0.00061 D109 -0.00015 0.00000 -0.00004 0.00010 0.00006 -0.00009 D110 -3.14099 0.00000 -0.00001 0.00003 0.00002 -3.14097 D111 3.14074 0.00000 -0.00002 0.00007 0.00006 3.14080 D112 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00008 D113 0.00041 0.00000 -0.00004 0.00003 -0.00002 0.00040 D114 -3.14148 0.00000 0.00000 -0.00004 -0.00005 -3.14153 D115 -3.14092 0.00000 -0.00007 0.00004 -0.00003 -3.14095 D116 0.00037 0.00000 -0.00003 -0.00003 -0.00006 0.00031 D117 -0.00025 0.00000 0.00008 -0.00010 -0.00002 -0.00027 D118 -3.14154 0.00000 0.00004 -0.00003 0.00001 -3.14153 D119 3.14057 0.00000 0.00004 -0.00002 0.00003 3.14060 D120 -0.00072 0.00000 0.00001 0.00005 0.00006 -0.00066 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006774 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-3.427628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 18:40:02 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.368389 -0.496902 -0.060359 2 29 0 -0.624585 0.597938 6.443498 3 29 0 1.854589 -1.320009 3.987649 4 29 0 -1.576762 1.168808 4.248133 5 29 0 -0.614914 -1.098856 4.296776 6 29 0 0.287715 -1.851499 2.033468 7 29 0 -1.101219 0.136559 2.043821 8 29 0 0.032584 2.286586 2.592722 9 29 0 1.448801 0.307027 2.070035 10 29 0 0.922516 0.929022 4.518076 11 7 0 0.170444 -0.248496 -2.082372 12 6 0 0.967704 0.630911 -2.749518 13 6 0 -0.749401 -0.964643 -2.785953 14 6 0 0.873084 0.823320 -4.136614 15 1 0 1.686467 1.180203 -2.148942 16 6 0 -0.902899 -0.827178 -4.174291 17 1 0 -1.364090 -1.653018 -2.213994 18 6 0 -0.078030 0.082109 -4.863526 19 1 0 1.528623 1.535381 -4.627958 20 1 0 -1.649756 -1.418037 -4.695078 21 1 0 -0.173950 0.209969 -5.938168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.669695 0.000000 3 Cu 4.390064 3.981962 0.000000 4 Cu 5.012116 2.460114 4.246909 0.000000 5 Cu 4.507090 2.736351 2.498582 2.463700 0.000000 6 Cu 2.495106 5.126441 2.560546 4.183692 2.550250 7 Cu 2.643595 4.449405 3.825814 2.480055 2.615061 8 Cu 3.859975 4.255806 4.274699 2.565114 3.845032 9 Cu 2.520351 4.848787 2.547381 3.826331 3.345714 10 Cu 4.827254 2.492065 2.491637 2.525224 2.554399 11 N 2.046808 8.604591 6.389807 6.718391 6.483319 12 C 2.977031 9.329953 7.069799 7.465304 7.426105 13 C 2.982801 9.361624 7.265585 7.396926 7.085277 14 C 4.314343 10.687964 8.459365 8.742145 8.776729 15 H 2.985329 8.916839 6.628505 7.181321 7.213719 16 C 4.318529 10.716617 8.629246 8.681894 8.480314 17 H 2.996036 8.975848 6.995081 7.054575 6.577119 18 C 4.858493 11.331972 9.167564 9.297820 9.251705 19 H 5.132180 11.317784 9.082300 9.410780 9.549075 20 H 5.138290 11.365871 9.363749 9.310109 9.056833 21 H 5.944951 12.395937 10.245860 10.327052 10.327708 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.425205 0.000000 8 Cu 4.183492 2.491870 0.000000 9 Cu 2.451263 2.555845 2.489483 0.000000 10 Cu 3.782532 3.293241 2.518323 2.580070 0.000000 11 N 4.418542 4.334843 5.319976 4.380101 6.746709 12 C 5.431546 5.244133 5.670558 4.854322 7.273846 13 C 5.008887 4.966200 6.333414 5.479950 7.728526 14 C 6.750350 6.524362 6.937690 6.254638 8.655477 15 H 5.351661 5.141950 5.142255 4.314938 6.715344 16 C 6.403364 6.295478 7.507538 6.768200 9.053929 17 H 4.561665 4.626087 6.369905 5.486988 7.564144 18 C 7.172247 6.982931 7.776090 7.103243 9.472740 19 H 7.575315 7.306532 7.412196 6.810164 9.186129 20 H 7.015342 6.937610 8.346648 7.638302 9.849238 21 H 8.246804 8.036005 8.782430 8.171540 10.538137 11 12 13 14 15 11 N 0.000000 12 C 1.361640 0.000000 13 C 1.361620 2.344263 0.000000 14 C 2.421240 1.403571 2.766505 0.000000 15 H 2.084211 1.085833 3.307506 2.177107 0.000000 16 C 2.421377 2.766796 1.403546 2.424805 3.851809 17 H 2.084419 3.307625 1.085744 3.851449 4.163805 18 C 2.811735 2.421523 2.421309 1.407982 3.418804 19 H 3.392178 2.158989 3.851297 1.085440 2.509300 20 H 3.392225 3.851557 2.158927 3.420568 4.935995 21 H 3.898200 3.412926 3.412816 2.172114 4.331367 16 17 18 19 20 16 C 0.000000 17 H 2.176574 0.000000 18 C 1.407926 3.418279 0.000000 19 H 3.420497 4.935675 2.179180 0.000000 20 H 1.085416 2.508506 2.179251 4.339271 0.000000 21 H 2.172165 4.330892 1.086465 2.524307 2.524614 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3043317 0.0873850 0.0818906 Leave Link 202 at Wed Jul 30 18:40:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.5012388904 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 18:40:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26022. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 18:40:43 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 18:40:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 18:41:06 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08251820994 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08251820994 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 3.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=4.72D-04 OVMax= 6.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 E= -2210.08252446705 Delta-E= -0.000006257117 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08252446705 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.101D+01 Coeff: -0.132D-01 0.101D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.48D-04 DE=-6.26D-06 OVMax= 1.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 1.05D+00 E= -2210.08252423639 Delta-E= 0.000000230666 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08252446705 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-01 0.738D+00 0.295D+00 Coeff: -0.330D-01 0.738D+00 0.295D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.28D-04 DE= 2.31D-07 OVMax= 8.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.07D+00 3.34D-01 E= -2210.08252458253 Delta-E= -0.000000346144 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252458253 IErMin= 4 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.326D+00 0.174D+00 0.517D+00 Coeff: -0.168D-01 0.326D+00 0.174D+00 0.517D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.13D-05 DE=-3.46D-07 OVMax= 9.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.48D-07 CP: 1.00D+00 1.07D+00 4.00D-01 6.12D-01 E= -2210.08252459244 Delta-E= -0.000000009913 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252459244 IErMin= 5 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.442D-01 0.413D-01 0.378D+00 0.540D+00 Coeff: -0.341D-02 0.442D-01 0.413D-01 0.378D+00 0.540D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=1.74D-05 DE=-9.91D-09 OVMax= 4.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.17D-07 CP: 1.00D+00 1.07D+00 3.95D-01 7.80D-01 6.10D-01 E= -2210.08252459681 Delta-E= -0.000000004367 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252459681 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-06-0.192D-01 0.725D-02 0.243D+00 0.439D+00 0.330D+00 Coeff: 0.552D-06-0.192D-01 0.725D-02 0.243D+00 0.439D+00 0.330D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=6.85D-06 DE=-4.37D-09 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.07D+00 3.93D-01 7.84D-01 7.24D-01 CP: 5.80D-01 E= -2210.08252459798 Delta-E= -0.000000001172 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252459798 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.177D-01-0.749D-03 0.914D-01 0.196D+00 0.181D+00 Coeff-Com: 0.549D+00 Coeff: 0.476D-03-0.177D-01-0.749D-03 0.914D-01 0.196D+00 0.181D+00 Coeff: 0.549D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=2.31D-06 DE=-1.17D-09 OVMax= 4.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.07D+00 3.96D-01 7.99D-01 7.45D-01 CP: 5.62D-01 8.73D-01 E= -2210.08252459805 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252459805 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.894D-02-0.170D-02 0.131D-01 0.402D-01 0.573D-01 Coeff-Com: 0.384D+00 0.516D+00 Coeff: 0.358D-03-0.894D-02-0.170D-02 0.131D-01 0.402D-01 0.573D-01 Coeff: 0.384D+00 0.516D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=8.72D-07 DE=-6.82D-11 OVMax= 4.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.07D+00 3.98D-01 8.02D-01 7.58D-01 CP: 5.75D-01 9.83D-01 7.98D-01 E= -2210.08252459814 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2210.08252459814 IErMin= 9 ErrMin= 9.77D-08 ErrMax= 9.77D-08 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.302D-02-0.115D-02-0.780D-02-0.919D-02 0.107D-01 Coeff-Com: 0.151D+00 0.390D+00 0.469D+00 Coeff: 0.168D-03-0.302D-02-0.115D-02-0.780D-02-0.919D-02 0.107D-01 Coeff: 0.151D+00 0.390D+00 0.469D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=4.51D-07 DE=-8.55D-11 OVMax= 2.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.07D+00 3.98D-01 8.06D-01 7.56D-01 CP: 5.94D-01 9.93D-01 9.21D-01 7.25D-01 E= -2210.08252459815 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2210.08252459815 IErMin=10 ErrMin= 4.99D-08 ErrMax= 4.99D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 4.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-04 0.428D-04-0.275D-03-0.845D-02-0.168D-01-0.746D-02 Coeff-Com: 0.117D-01 0.167D+00 0.357D+00 0.496D+00 Coeff: 0.336D-04 0.428D-04-0.275D-03-0.845D-02-0.168D-01-0.746D-02 Coeff: 0.117D-01 0.167D+00 0.357D+00 0.496D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.99D-07 DE=-1.18D-11 OVMax= 1.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.07D+00 3.98D-01 8.06D-01 7.60D-01 CP: 6.02D-01 1.02D+00 9.46D-01 7.97D-01 7.41D-01 E= -2210.08252459813 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2210.08252459815 IErMin=11 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-05 0.613D-03 0.473D-04-0.442D-02-0.101D-01-0.839D-02 Coeff-Com: -0.216D-01 0.429D-01 0.172D+00 0.374D+00 0.455D+00 Coeff: -0.791D-05 0.613D-03 0.473D-04-0.442D-02-0.101D-01-0.839D-02 Coeff: -0.216D-01 0.429D-01 0.172D+00 0.374D+00 0.455D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=1.20D-07 DE= 2.36D-11 OVMax= 4.15D-07 SCF Done: E(RB+HF-LYP) = -2210.08252460 A.U. after 11 cycles Convg = 0.4831D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054594856D+03 PE=-1.266677921674D+04 EE= 5.294140858392D+03 Leave Link 502 at Wed Jul 30 18:48:37 2008, MaxMem= 1009254400 cpu: 1722.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26022. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 18:48:58 2008, MaxMem= 1009254400 cpu: 38.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 18:49:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 18:51:42 2008, MaxMem= 1009254400 cpu: 568.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.08463026D-04-4.09373956D-02-3.95530577D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000014701 -0.000035806 -0.000070766 2 29 -0.000017962 -0.000028941 -0.000000851 3 29 -0.000063908 0.000033469 -0.000028725 4 29 0.000052828 -0.000034646 -0.000034114 5 29 0.000082937 0.000031088 0.000009021 6 29 -0.000043259 -0.000017651 0.000042753 7 29 -0.000021081 0.000019693 -0.000015849 8 29 -0.000064228 0.000019254 -0.000008384 9 29 0.000023394 0.000033000 0.000123159 10 29 0.000066944 -0.000017245 -0.000017177 11 7 0.000038091 -0.000000250 -0.000028529 12 6 -0.000019296 -0.000014066 0.000035662 13 6 0.000001888 0.000026291 0.000015906 14 6 -0.000008776 0.000000136 -0.000031163 15 1 0.000001016 0.000010935 -0.000000393 16 6 0.000001193 -0.000005760 -0.000004871 17 1 0.000000705 -0.000012736 0.000000264 18 6 -0.000004411 0.000003047 0.000019758 19 1 -0.000007026 0.000002943 0.000002203 20 1 0.000000041 -0.000007589 -0.000003089 21 1 -0.000004390 -0.000005166 -0.000004815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123159 RMS 0.000032214 Leave Link 716 at Wed Jul 30 18:51:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045255 RMS 0.000008882 Search for a local minimum. Step number 118 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114115116 117118 Trust test= 1.45D+00 RLast= 1.10D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00118 0.00138 0.00183 0.00275 Eigenvalues --- 0.00394 0.00562 0.00775 0.00908 0.00944 Eigenvalues --- 0.00995 0.01289 0.01332 0.01954 0.02059 Eigenvalues --- 0.02068 0.02108 0.02132 0.02144 0.02186 Eigenvalues --- 0.02270 0.02373 0.02787 0.03040 0.03479 Eigenvalues --- 0.03851 0.04468 0.05544 0.06460 0.07700 Eigenvalues --- 0.07843 0.09169 0.09213 0.09692 0.10611 Eigenvalues --- 0.11124 0.11733 0.13526 0.16004 0.16020 Eigenvalues --- 0.16058 0.16137 0.16981 0.22118 0.22504 Eigenvalues --- 0.24640 0.33182 0.33631 0.33960 0.33980 Eigenvalues --- 0.36409 0.41223 0.43884 0.45451 0.45981 Eigenvalues --- 0.54624 0.618831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43411011D-07. Quartic linear search produced a step of 0.95461. Iteration 1 RMS(Cart)= 0.00194605 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71507 0.00002 -0.00010 0.00011 0.00002 4.71508 R2 4.99567 0.00000 -0.00091 0.00050 -0.00040 4.99527 R3 7.29430 0.00002 0.00000 0.00107 0.00106 7.29536 R4 4.76277 0.00005 0.00110 0.00093 0.00202 4.76480 R5 3.86791 0.00000 0.00023 -0.00011 0.00012 3.86802 R6 7.52482 -0.00002 -0.00095 -0.00075 -0.00169 7.52312 R7 4.64894 0.00001 -0.00035 0.00011 -0.00024 4.64870 R8 5.17095 -0.00002 -0.00073 -0.00075 -0.00148 5.16948 R9 4.70932 0.00002 -0.00121 0.00035 -0.00086 4.70846 R10 4.72164 -0.00003 -0.00081 -0.00051 -0.00132 4.72032 R11 4.83873 -0.00001 0.00060 -0.00029 0.00031 4.83904 R12 4.81385 -0.00002 0.00004 -0.00041 -0.00037 4.81348 R13 4.70851 -0.00002 0.00114 -0.00061 0.00053 4.70904 R14 4.65572 -0.00002 -0.00086 -0.00003 -0.00089 4.65483 R15 4.68662 -0.00001 0.00010 -0.00026 -0.00016 4.68646 R16 4.84736 -0.00002 -0.00213 -0.00028 -0.00240 4.84496 R17 4.77198 0.00000 0.00015 -0.00018 -0.00003 4.77196 R18 4.81927 -0.00002 0.00040 -0.00018 0.00022 4.81950 R19 4.94175 0.00001 0.00030 0.00024 0.00053 4.94228 R20 4.58297 0.00000 -0.00092 -0.00014 -0.00105 4.58192 R21 4.63222 0.00002 -0.00059 0.00057 -0.00002 4.63219 R22 4.70895 0.00000 -0.00032 0.00003 -0.00029 4.70866 R23 4.70444 0.00000 0.00048 0.00011 0.00058 4.70503 R24 4.75894 0.00003 -0.00024 0.00062 0.00038 4.75932 R25 4.87563 -0.00003 -0.00008 -0.00041 -0.00048 4.87514 R26 2.57313 -0.00002 0.00004 -0.00001 0.00004 2.57316 R27 2.57309 -0.00001 -0.00006 0.00001 -0.00005 2.57304 R28 2.65236 0.00002 -0.00005 0.00002 -0.00003 2.65234 R29 2.05193 0.00001 0.00000 0.00001 0.00001 2.05193 R30 2.65232 0.00000 0.00004 -0.00001 0.00003 2.65235 R31 2.05176 0.00001 0.00000 0.00000 0.00001 2.05177 R32 2.66070 -0.00001 0.00004 -0.00001 0.00003 2.66073 R33 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R34 2.66060 -0.00001 -0.00003 0.00000 -0.00004 2.66056 R35 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R36 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A1 1.38156 0.00000 -0.00018 -0.00011 -0.00029 1.38127 A2 2.67204 0.00001 0.00144 0.00031 0.00173 2.67377 A3 1.03453 0.00000 0.00000 -0.00019 -0.00019 1.03435 A4 2.35106 0.00000 0.00089 0.00095 0.00183 2.35290 A5 2.19330 0.00000 -0.00063 0.00021 -0.00041 2.19289 A6 2.56400 0.00000 -0.00157 -0.00065 -0.00221 2.56180 A7 1.37186 -0.00001 0.00009 -0.00008 0.00001 1.37187 A8 1.01697 0.00000 0.00029 0.00009 0.00038 1.01735 A9 1.76163 0.00000 0.00003 0.00004 0.00007 1.76170 A10 1.62828 0.00000 -0.00027 0.00015 -0.00012 1.62816 A11 1.44966 0.00000 -0.00021 0.00020 -0.00001 1.44965 A12 1.07474 0.00000 0.00005 0.00017 0.00022 1.07496 A13 1.69201 0.00001 -0.00001 0.00020 0.00019 1.69220 A14 2.24256 0.00001 0.00016 -0.00004 0.00012 2.24268 A15 2.01994 0.00001 -0.00007 0.00033 0.00026 2.02020 A16 1.74050 0.00001 0.00020 0.00026 0.00047 1.74097 A17 1.07480 0.00000 0.00017 0.00006 0.00023 1.07503 A18 1.43610 0.00001 0.00046 0.00009 0.00054 1.43664 A19 2.64772 0.00001 0.00000 0.00016 0.00016 2.64789 A20 1.96306 0.00001 0.00016 0.00008 0.00024 1.96331 A21 2.05431 0.00000 0.00037 -0.00019 0.00018 2.05449 A22 1.69010 0.00000 0.00028 -0.00015 0.00014 1.69024 A23 1.97393 0.00000 -0.00020 -0.00012 -0.00033 1.97360 A24 2.10363 0.00000 0.00038 -0.00002 0.00036 2.10399 A25 2.20927 0.00000 -0.00002 0.00024 0.00023 2.20950 A26 1.74878 0.00000 0.00025 -0.00011 0.00014 1.74892 A27 1.46513 -0.00001 -0.00033 -0.00004 -0.00036 1.46477 A28 1.10331 0.00000 0.00021 -0.00009 0.00012 1.10344 A29 2.72331 0.00000 -0.00015 0.00008 -0.00007 2.72324 A30 2.05913 0.00000 0.00030 -0.00007 0.00023 2.05936 A31 2.04295 -0.00001 -0.00009 -0.00006 -0.00015 2.04280 A32 1.70442 0.00000 -0.00053 0.00012 -0.00041 1.70401 A33 2.03493 0.00001 0.00009 0.00021 0.00031 2.03524 A34 1.75577 0.00000 0.00012 -0.00012 0.00001 1.75578 A35 1.67701 0.00000 0.00037 -0.00017 0.00019 1.67720 A36 1.71723 -0.00001 0.00000 -0.00018 -0.00018 1.71705 A37 1.07754 0.00000 -0.00001 -0.00004 -0.00006 1.07749 A38 1.43445 0.00000 0.00060 -0.00011 0.00049 1.43494 A39 2.09539 0.00000 0.00015 -0.00027 -0.00012 2.09527 A40 2.48402 0.00001 0.00018 0.00009 0.00026 2.48428 A41 2.02690 0.00001 0.00002 0.00010 0.00012 2.02701 A42 2.01959 0.00000 -0.00029 -0.00006 -0.00035 2.01924 A43 1.70099 0.00000 0.00056 -0.00005 0.00052 1.70150 A44 2.02966 -0.00001 -0.00043 -0.00005 -0.00048 2.02919 A45 2.54577 -0.00001 -0.00045 -0.00017 -0.00061 2.54516 A46 2.01883 -0.00001 -0.00064 -0.00011 -0.00074 2.01808 A47 2.04432 0.00000 -0.00011 -0.00001 -0.00012 2.04420 A48 1.69446 -0.00001 -0.00041 -0.00008 -0.00049 1.69397 A49 2.10108 0.00001 -0.00042 0.00000 -0.00042 2.10066 A50 2.10827 -0.00001 0.00044 -0.00001 0.00043 2.10870 A51 2.07380 0.00001 -0.00003 0.00001 -0.00002 2.07378 A52 2.13326 -0.00001 0.00002 -0.00002 0.00000 2.13326 A53 2.03007 0.00001 -0.00003 0.00001 -0.00002 2.03005 A54 2.11986 0.00000 0.00001 0.00001 0.00002 2.11988 A55 2.13352 0.00000 0.00002 0.00000 0.00002 2.13355 A56 2.03054 0.00000 0.00007 0.00001 0.00007 2.03061 A57 2.11912 -0.00001 -0.00009 -0.00001 -0.00010 2.11903 A58 2.07555 0.00000 0.00001 0.00000 0.00001 2.07556 A59 2.09044 0.00000 0.00002 -0.00001 0.00000 2.09044 A60 2.11720 0.00000 -0.00003 0.00001 -0.00002 2.11718 A61 2.07535 -0.00001 0.00000 -0.00001 -0.00001 2.07534 A62 2.09041 0.00001 -0.00004 0.00001 -0.00002 2.09038 A63 2.11743 0.00000 0.00004 -0.00001 0.00003 2.11746 A64 2.07490 0.00000 -0.00002 0.00001 -0.00001 2.07488 A65 2.10406 0.00000 -0.00003 0.00000 -0.00002 2.10404 A66 2.10423 0.00000 0.00005 -0.00001 0.00003 2.10426 D1 -0.90064 0.00000 -0.00009 -0.00010 -0.00019 -0.90083 D2 0.34761 -0.00001 -0.00027 -0.00011 -0.00038 0.34722 D3 2.60476 0.00000 -0.00262 -0.00205 -0.00469 2.60007 D4 -2.43018 -0.00001 -0.00281 -0.00206 -0.00489 -2.43506 D5 0.28609 -0.00001 0.00062 -0.00044 0.00018 0.28627 D6 -0.98840 0.00001 0.00057 -0.00026 0.00031 -0.98809 D7 -2.18413 0.00000 0.00261 0.00038 0.00298 -2.18115 D8 2.82457 0.00001 0.00256 0.00055 0.00311 2.82768 D9 -0.65801 0.00001 0.00000 0.00024 0.00023 -0.65778 D10 0.39108 0.00001 0.00038 0.00013 0.00051 0.39159 D11 2.28407 0.00001 0.00201 0.00136 0.00337 2.28744 D12 -2.95002 0.00001 0.00240 0.00125 0.00365 -2.94638 D13 1.43372 0.00000 -0.00013 0.00007 -0.00006 1.43365 D14 0.11387 0.00000 -0.00081 0.00045 -0.00036 0.11352 D15 -2.65156 0.00000 0.00095 0.00132 0.00226 -2.64931 D16 2.31178 0.00000 0.00027 0.00170 0.00196 2.31374 D17 -2.57659 0.00000 0.00167 0.00105 0.00272 -2.57387 D18 0.55516 0.00000 0.00116 0.00135 0.00251 0.55768 D19 1.91158 -0.00001 -0.00218 -0.00126 -0.00345 1.90814 D20 -1.23985 0.00000 -0.00269 -0.00096 -0.00365 -1.24350 D21 1.00969 0.00000 -0.00174 -0.00133 -0.00308 1.00661 D22 -2.14174 0.00000 -0.00225 -0.00104 -0.00329 -2.14502 D23 0.13729 0.00000 -0.00169 -0.00165 -0.00334 0.13395 D24 -3.01414 0.00001 -0.00220 -0.00135 -0.00354 -3.01768 D25 -0.52626 -0.00001 0.00057 -0.00038 0.00018 -0.52608 D26 0.47507 0.00000 0.00030 -0.00014 0.00016 0.47523 D27 0.24144 0.00001 -0.00024 0.00033 0.00010 0.24154 D28 -0.97855 -0.00001 -0.00045 0.00003 -0.00043 -0.97898 D29 0.01818 0.00000 -0.00050 -0.00001 -0.00051 0.01767 D30 -1.01915 -0.00001 -0.00018 0.00002 -0.00015 -1.01930 D31 1.52972 -0.00001 -0.00052 -0.00010 -0.00061 1.52911 D32 0.27577 0.00000 -0.00017 -0.00003 -0.00020 0.27557 D33 -0.80563 0.00001 0.00024 0.00020 0.00044 -0.80519 D34 0.20227 0.00001 0.00041 0.00005 0.00047 0.20273 D35 0.26544 0.00001 0.00018 0.00014 0.00032 0.26576 D36 1.27334 0.00000 0.00035 0.00000 0.00035 1.27369 D37 1.78507 0.00001 -0.00045 0.00040 -0.00005 1.78502 D38 0.61796 0.00001 -0.00046 0.00031 -0.00015 0.61781 D39 1.13529 0.00000 -0.00042 0.00020 -0.00022 1.13507 D40 -0.03183 0.00000 -0.00043 0.00011 -0.00032 -0.03215 D41 -2.02521 0.00000 -0.00007 -0.00004 -0.00011 -2.02533 D42 0.09814 -0.00001 -0.00051 -0.00007 -0.00058 0.09756 D43 -1.29937 -0.00001 -0.00008 -0.00009 -0.00016 -1.29953 D44 0.82399 -0.00001 -0.00051 -0.00012 -0.00063 0.82336 D45 -0.25414 0.00000 0.00001 -0.00016 -0.00014 -0.25429 D46 -1.46154 0.00001 0.00088 0.00003 0.00090 -1.46064 D47 0.63574 -0.00001 0.00020 -0.00015 0.00005 0.63579 D48 -0.57165 0.00001 0.00106 0.00004 0.00109 -0.57056 D49 0.55886 0.00000 -0.00002 -0.00006 -0.00008 0.55878 D50 -0.63023 -0.00001 -0.00025 0.00002 -0.00023 -0.63046 D51 -0.26182 -0.00001 -0.00022 -0.00013 -0.00035 -0.26217 D52 -1.45091 -0.00001 -0.00045 -0.00005 -0.00050 -1.45141 D53 -1.15239 0.00000 -0.00029 -0.00004 -0.00032 -1.15271 D54 0.13082 -0.00001 0.00001 -0.00025 -0.00024 0.13058 D55 -0.43424 0.00001 -0.00031 0.00028 -0.00003 -0.43426 D56 0.84897 0.00000 -0.00001 0.00006 0.00005 0.84903 D57 1.95575 0.00000 0.00031 -0.00024 0.00007 1.95581 D58 1.25038 0.00000 0.00004 -0.00024 -0.00020 1.25018 D59 0.74039 0.00000 0.00023 -0.00013 0.00010 0.74048 D60 0.03502 -0.00001 -0.00003 -0.00014 -0.00017 0.03485 D61 0.25782 0.00000 -0.00003 0.00015 0.00012 0.25794 D62 1.31113 0.00000 -0.00027 0.00015 -0.00012 1.31101 D63 -0.86627 0.00000 0.00000 0.00008 0.00007 -0.86619 D64 0.18705 0.00000 -0.00024 0.00008 -0.00016 0.18688 D65 -1.00848 0.00001 0.00044 0.00005 0.00049 -1.00798 D66 -0.18668 0.00000 0.00063 0.00002 0.00066 -0.18602 D67 0.05663 0.00001 0.00025 0.00000 0.00025 0.05688 D68 0.87843 0.00001 0.00044 -0.00002 0.00041 0.87884 D69 2.38900 0.00001 -0.00027 0.00027 -0.00001 2.38899 D70 0.59746 0.00001 -0.00038 -0.00002 -0.00041 0.59705 D71 0.59740 0.00000 -0.00051 0.00024 -0.00027 0.59713 D72 -1.19414 -0.00001 -0.00062 -0.00005 -0.00067 -1.19481 D73 -0.59087 0.00000 0.00048 -0.00010 0.00037 -0.59050 D74 0.64194 -0.00001 -0.00011 -0.00010 -0.00020 0.64174 D75 -1.46495 0.00001 0.00054 0.00003 0.00058 -1.46437 D76 -0.23214 0.00000 -0.00004 0.00004 0.00000 -0.23214 D77 -0.87166 -0.00001 -0.00039 -0.00020 -0.00058 -0.87224 D78 0.17043 0.00000 -0.00019 0.00000 -0.00019 0.17024 D79 0.23059 0.00000 -0.00004 -0.00007 -0.00012 0.23047 D80 1.27267 0.00001 0.00015 0.00012 0.00027 1.27295 D81 1.29528 -0.00001 -0.00008 -0.00006 -0.00014 1.29514 D82 0.20687 0.00000 0.00030 0.00011 0.00040 0.20728 D83 0.23166 0.00000 0.00001 -0.00002 -0.00001 0.23165 D84 -0.85675 0.00001 0.00039 0.00014 0.00054 -0.85621 D85 -0.60907 0.00001 0.00031 0.00025 0.00056 -0.60851 D86 0.60212 0.00001 0.00047 0.00017 0.00063 0.60275 D87 -1.43859 0.00000 -0.00011 0.00017 0.00007 -1.43852 D88 -0.22740 0.00000 0.00005 0.00009 0.00013 -0.22727 D89 -2.08992 0.00001 0.00017 0.00021 0.00038 -2.08954 D90 0.12443 -0.00001 -0.00085 -0.00014 -0.00098 0.12345 D91 -1.38200 0.00000 0.00003 0.00016 0.00019 -1.38181 D92 0.83236 -0.00001 -0.00099 -0.00019 -0.00117 0.83119 D93 0.43865 0.00000 0.00089 -0.00038 0.00051 0.43916 D94 -0.28556 0.00000 0.00100 -0.00048 0.00052 -0.28504 D95 -0.42483 0.00000 0.00034 0.00007 0.00041 -0.42442 D96 -1.14905 0.00000 0.00045 -0.00003 0.00042 -1.14863 D97 3.13178 0.00000 -0.00046 0.00026 -0.00020 3.13159 D98 -0.00964 0.00000 -0.00046 0.00022 -0.00024 -0.00987 D99 -0.00017 0.00000 0.00003 -0.00003 0.00000 -0.00016 D100 -3.14159 0.00000 0.00004 -0.00007 -0.00004 3.14156 D101 -3.13160 0.00000 0.00043 -0.00018 0.00026 -3.13134 D102 0.01066 -0.00001 0.00043 -0.00037 0.00007 0.01073 D103 0.00031 0.00000 -0.00007 0.00012 0.00005 0.00036 D104 -3.14061 0.00000 -0.00006 -0.00007 -0.00014 -3.14075 D105 -0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00018 D106 3.14116 0.00000 0.00002 0.00000 0.00002 3.14119 D107 3.14122 0.00000 0.00001 0.00004 0.00004 3.14127 D108 -0.00061 0.00000 0.00002 0.00005 0.00006 -0.00055 D109 -0.00009 0.00000 0.00006 -0.00017 -0.00011 -0.00020 D110 -3.14097 0.00000 0.00002 -0.00011 -0.00009 -3.14106 D111 3.14080 0.00000 0.00006 0.00003 0.00009 3.14088 D112 -0.00008 0.00000 0.00002 0.00009 0.00010 0.00002 D113 0.00040 0.00000 -0.00002 -0.00004 -0.00006 0.00034 D114 -3.14153 0.00000 -0.00004 0.00008 0.00003 -3.14149 D115 -3.14095 0.00000 -0.00003 -0.00005 -0.00008 -3.14103 D116 0.00031 0.00000 -0.00006 0.00007 0.00001 0.00032 D117 -0.00027 0.00000 -0.00002 0.00013 0.00011 -0.00015 D118 -3.14153 0.00000 0.00001 0.00001 0.00002 -3.14151 D119 3.14060 0.00000 0.00003 0.00007 0.00009 3.14070 D120 -0.00066 0.00000 0.00005 -0.00005 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009236 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-3.012359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 18:52:06 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.363502 -0.498872 -0.060396 2 29 0 -0.619697 0.600124 6.444082 3 29 0 1.854866 -1.320028 3.986760 4 29 0 -1.574503 1.169947 4.249731 5 29 0 -0.613415 -1.097515 4.299012 6 29 0 0.285332 -1.851842 2.034587 7 29 0 -1.102678 0.136178 2.045428 8 29 0 0.031567 2.286344 2.592175 9 29 0 1.447358 0.306198 2.069084 10 29 0 0.925036 0.930241 4.517184 11 7 0 0.167877 -0.249609 -2.082592 12 6 0 0.965607 0.630838 -2.747841 13 6 0 -0.750233 -0.965955 -2.788180 14 6 0 0.873155 0.824081 -4.134953 15 1 0 1.682927 1.180288 -2.145682 16 6 0 -0.901487 -0.827747 -4.176709 17 1 0 -1.365324 -1.655286 -2.217797 18 6 0 -0.076204 0.082641 -4.863954 19 1 0 1.528992 1.536933 -4.624745 20 1 0 -1.646985 -1.418897 -4.699110 21 1 0 -0.170382 0.211136 -5.938675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.669536 0.000000 3 Cu 4.390665 3.981065 0.000000 4 Cu 5.011787 2.459985 4.246139 0.000000 5 Cu 4.507458 2.735570 2.497883 2.463231 0.000000 6 Cu 2.495115 5.125901 2.560711 4.182948 2.550367 7 Cu 2.643382 4.449345 3.825751 2.479970 2.615343 8 Cu 3.860536 4.254958 4.274950 2.563843 3.844450 9 Cu 2.521422 4.847651 2.547185 3.825301 3.345113 10 Cu 4.828242 2.491609 2.491915 2.525210 2.554648 11 N 2.046870 8.605027 6.389738 6.719326 6.484924 12 C 2.976766 9.327678 7.067638 7.463833 7.425541 13 C 2.983182 9.365057 7.267167 7.400925 7.089733 14 C 4.314158 10.686194 8.457137 8.741486 8.776912 15 H 2.984774 8.911942 6.624801 7.177204 7.210801 16 C 4.318840 10.720047 8.630297 8.686116 8.484904 17 H 2.996750 8.981702 6.998467 7.060780 6.583713 18 C 4.858566 11.332910 9.166878 9.299805 9.254259 19 H 5.131876 11.314301 9.078900 9.408649 9.547967 20 H 5.138693 11.371125 9.365739 9.316068 9.062988 21 H 5.945024 12.397010 10.245016 10.329303 10.330493 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.424647 0.000000 8 Cu 4.183286 2.491718 0.000000 9 Cu 2.451251 2.555808 2.489793 0.000000 10 Cu 3.783186 3.294198 2.518524 2.579814 0.000000 11 N 4.419515 4.336323 5.320065 4.379773 6.747027 12 C 5.431215 5.243846 5.668236 4.851829 7.271305 13 C 5.011614 4.970179 6.335367 5.480948 7.731133 14 C 6.750506 6.524894 6.935469 6.252038 8.652943 15 H 5.349929 5.139569 5.137864 4.310891 6.710492 16 C 6.406053 6.299572 7.509057 6.768517 9.055963 17 H 4.565750 4.631782 6.373663 5.489622 7.569059 18 C 7.173758 6.985419 7.775717 7.101988 9.472415 19 H 7.574774 7.306095 7.408633 6.806521 9.181923 20 H 7.018830 6.942861 8.349202 7.639330 9.852604 21 H 8.248423 8.038700 8.781952 8.170087 10.537649 11 12 13 14 15 11 N 0.000000 12 C 1.361659 0.000000 13 C 1.361592 2.344244 0.000000 14 C 2.421242 1.403556 2.766481 0.000000 15 H 2.084217 1.085835 3.307481 2.177110 0.000000 16 C 2.421385 2.766797 1.403564 2.424795 3.851813 17 H 2.084446 3.307650 1.085749 3.851433 4.163834 18 C 2.811750 2.421533 2.421303 1.407998 3.418826 19 H 3.392183 2.158977 3.851271 1.085438 2.509312 20 H 3.392215 3.851558 2.158929 3.420575 4.935997 21 H 3.898215 3.412923 3.412828 2.172115 4.331374 16 17 18 19 20 16 C 0.000000 17 H 2.176535 0.000000 18 C 1.407907 3.418241 0.000000 19 H 3.420478 4.935659 2.179183 0.000000 20 H 1.085417 2.508412 2.179253 4.339273 0.000000 21 H 2.172169 4.330861 1.086465 2.524286 2.524656 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3044353 0.0873765 0.0818802 Leave Link 202 at Wed Jul 30 18:52:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.5579817677 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 18:52:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26024. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1339 NPtTot= 205602 NUsed= 215060 NTot= 215092 NSgBfM= 296 296 296 296. Leave Link 302 at Wed Jul 30 18:52:48 2008, MaxMem= 1009254400 cpu: 30.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 18:52:59 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 18:53:11 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 215059 words used for storage of precomputed grid. IEnd= 558857 IEndB= 558857 NGot=1009254400 MDV=1008804904 LenX=1008804904 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08251437277 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08251437277 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 6.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=6.49D-04 OVMax= 8.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 E= -2210.08252479646 Delta-E= -0.000010423683 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2210.08252479646 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.101D+01 Coeff: -0.130D-01 0.101D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=2.18D-04 DE=-1.04D-05 OVMax= 1.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.98D-06 CP: 1.00D+00 1.05D+00 E= -2210.08252439644 Delta-E= 0.000000400019 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2210.08252479646 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.742D+00 0.291D+00 Coeff: -0.328D-01 0.742D+00 0.291D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.85D-04 DE= 4.00D-07 OVMax= 8.88D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.07D+00 3.48D-01 E= -2210.08252499400 Delta-E= -0.000000597563 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2210.08252499400 IErMin= 4 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.316D+00 0.168D+00 0.532D+00 Coeff: -0.163D-01 0.316D+00 0.168D+00 0.532D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.81D-05 DE=-5.98D-07 OVMax= 1.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.07D+00 4.07D-01 6.08D-01 E= -2210.08252500955 Delta-E= -0.000000015549 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2210.08252500955 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.380D-01 0.381D-01 0.375D+00 0.552D+00 Coeff: -0.315D-02 0.380D-01 0.381D-01 0.375D+00 0.552D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=2.31D-05 DE=-1.55D-08 OVMax= 5.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.07D+00 4.03D-01 7.83D-01 6.24D-01 E= -2210.08252501600 Delta-E= -0.000000006449 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2210.08252501600 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03-0.177D-01 0.865D-02 0.248D+00 0.449D+00 0.313D+00 Coeff: -0.134D-03-0.177D-01 0.865D-02 0.248D+00 0.449D+00 0.313D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=7.57D-06 DE=-6.45D-09 OVMax= 1.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.07D+00 4.02D-01 7.79D-01 7.41D-01 CP: 5.33D-01 E= -2210.08252501832 Delta-E= -0.000000002321 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2210.08252501832 IErMin= 7 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.169D-01-0.172D-03 0.877D-01 0.189D+00 0.171D+00 Coeff-Com: 0.568D+00 Coeff: 0.426D-03-0.169D-01-0.172D-03 0.877D-01 0.189D+00 0.171D+00 Coeff: 0.568D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.68D-06 DE=-2.32D-09 OVMax= 6.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 1.00D+00 1.07D+00 4.05D-01 7.95D-01 7.62D-01 CP: 5.16D-01 9.07D-01 E= -2210.08252501840 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2210.08252501840 IErMin= 8 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.872D-02-0.137D-02 0.125D-01 0.381D-01 0.607D-01 Coeff-Com: 0.389D+00 0.509D+00 Coeff: 0.343D-03-0.872D-02-0.137D-02 0.125D-01 0.381D-01 0.607D-01 Coeff: 0.389D+00 0.509D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=1.13D-06 DE=-7.91D-11 OVMax= 5.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.07D+00 4.07D-01 7.97D-01 7.75D-01 CP: 5.30D-01 1.02D+00 7.81D-01 E= -2210.08252501836 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2210.08252501840 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.318D-02-0.948D-03-0.742D-02-0.826D-02 0.172D-01 Coeff-Com: 0.163D+00 0.382D+00 0.457D+00 Coeff: 0.171D-03-0.318D-02-0.948D-03-0.742D-02-0.826D-02 0.172D-01 Coeff: 0.163D+00 0.382D+00 0.457D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=6.06D-07 DE= 3.37D-11 OVMax= 2.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.07D+00 4.07D-01 8.00D-01 7.74D-01 CP: 5.49D-01 1.03D+00 9.06D-01 7.68D-01 E= -2210.08252501837 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -2210.08252501840 IErMin=10 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04 0.121D-03-0.157D-03-0.815D-02-0.165D-01-0.481D-02 Coeff-Com: 0.564D-02 0.147D+00 0.354D+00 0.523D+00 Coeff: 0.295D-04 0.121D-03-0.157D-03-0.815D-02-0.165D-01-0.481D-02 Coeff: 0.564D-02 0.147D+00 0.354D+00 0.523D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.18D-07 DE=-8.19D-12 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 1.00D+00 1.07D+00 4.07D-01 8.01D-01 7.78D-01 CP: 5.57D-01 1.05D+00 9.36D-01 8.47D-01 7.38D-01 E= -2210.08252501839 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -2210.08252501840 IErMin=11 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.678D-03 0.754D-04-0.440D-02-0.103D-01-0.768D-02 Coeff-Com: -0.261D-01 0.322D-01 0.176D+00 0.392D+00 0.447D+00 Coeff: -0.101D-04 0.678D-03 0.754D-04-0.440D-02-0.103D-01-0.768D-02 Coeff: -0.261D-01 0.322D-01 0.176D+00 0.392D+00 0.447D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=1.60D-07 DE=-1.64D-11 OVMax= 6.09D-07 SCF Done: E(RB+HF-LYP) = -2210.08252502 A.U. after 11 cycles Convg = 0.6354D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521054052393D+03 PE=-1.266689078367D+04 EE= 5.294196224491D+03 Leave Link 502 at Wed Jul 30 19:00:29 2008, MaxMem= 1009254400 cpu: 1678.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26024. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Jul 30 19:00:50 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 19:01:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Jul 30 19:03:43 2008, MaxMem= 1009254400 cpu: 600.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.47941225D-04-4.13055858D-02-3.95573834D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000009253 -0.000031182 -0.000041214 2 29 -0.000019426 -0.000029476 0.000037146 3 29 -0.000042310 0.000030069 -0.000034718 4 29 0.000003453 -0.000018212 -0.000024561 5 29 0.000066031 0.000007315 0.000006495 6 29 -0.000026421 -0.000044680 0.000035337 7 29 -0.000042307 0.000034324 -0.000029339 8 29 -0.000030736 0.000030302 -0.000028559 9 29 0.000001624 0.000043303 0.000097739 10 29 0.000085809 -0.000020139 -0.000031895 11 7 0.000044533 0.000016309 -0.000016718 12 6 -0.000024372 -0.000014196 0.000043521 13 6 -0.000003987 -0.000001498 0.000002075 14 6 -0.000015086 -0.000001791 -0.000040175 15 1 0.000002082 0.000008050 -0.000002019 16 6 -0.000008643 -0.000004379 0.000007765 17 1 0.000002174 -0.000004431 0.000006100 18 6 0.000012237 0.000005661 0.000019250 19 1 -0.000007187 0.000005288 0.000002097 20 1 -0.000000315 -0.000004748 -0.000003712 21 1 -0.000006407 -0.000005889 -0.000004616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097739 RMS 0.000029140 Leave Link 716 at Wed Jul 30 19:03:54 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036026 RMS 0.000008332 Search for a local minimum. Step number 119 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points107108109110111 112113114115116 117118119 Trust test= 1.40D+00 RLast= 1.53D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00033 0.00118 0.00123 0.00180 0.00274 Eigenvalues --- 0.00401 0.00562 0.00762 0.00816 0.00917 Eigenvalues --- 0.00954 0.01298 0.01308 0.01947 0.02059 Eigenvalues --- 0.02068 0.02109 0.02134 0.02145 0.02186 Eigenvalues --- 0.02263 0.02372 0.02786 0.02964 0.03331 Eigenvalues --- 0.04086 0.04576 0.05145 0.06412 0.07477 Eigenvalues --- 0.07843 0.09170 0.09244 0.09705 0.10782 Eigenvalues --- 0.11127 0.11899 0.13605 0.16005 0.16011 Eigenvalues --- 0.16094 0.16158 0.16975 0.22095 0.22518 Eigenvalues --- 0.24674 0.33183 0.33630 0.33958 0.33975 Eigenvalues --- 0.36407 0.41207 0.43884 0.45433 0.46072 Eigenvalues --- 0.54665 0.618181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.49309636D-07. Quartic linear search produced a step of 0.47686. Iteration 1 RMS(Cart)= 0.00103807 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71508 0.00002 0.00001 0.00017 0.00018 4.71526 R2 4.99527 0.00000 -0.00019 0.00049 0.00030 4.99557 R3 7.29536 0.00001 0.00051 0.00156 0.00206 7.29742 R4 4.76480 0.00002 0.00097 0.00040 0.00137 4.76616 R5 3.86802 -0.00001 0.00006 -0.00010 -0.00005 3.86798 R6 7.52312 -0.00001 -0.00081 -0.00048 -0.00129 7.52183 R7 4.64870 0.00002 -0.00012 0.00023 0.00011 4.64881 R8 5.16948 -0.00001 -0.00070 -0.00102 -0.00173 5.16775 R9 4.70846 0.00003 -0.00041 0.00059 0.00018 4.70864 R10 4.72032 -0.00002 -0.00063 -0.00016 -0.00079 4.71953 R11 4.83904 -0.00001 0.00015 -0.00040 -0.00025 4.83879 R12 4.81348 -0.00002 -0.00018 -0.00028 -0.00045 4.81303 R13 4.70904 -0.00001 0.00025 -0.00059 -0.00034 4.70869 R14 4.65483 0.00000 -0.00042 -0.00003 -0.00045 4.65438 R15 4.68646 -0.00001 -0.00008 -0.00014 -0.00022 4.68624 R16 4.84496 0.00000 -0.00115 -0.00013 -0.00128 4.84368 R17 4.77196 0.00001 -0.00001 -0.00012 -0.00013 4.77183 R18 4.81950 -0.00002 0.00011 -0.00051 -0.00041 4.81909 R19 4.94228 0.00001 0.00025 0.00063 0.00089 4.94317 R20 4.58192 0.00001 -0.00050 -0.00002 -0.00052 4.58140 R21 4.63219 0.00002 -0.00001 0.00056 0.00055 4.63275 R22 4.70866 0.00001 -0.00014 0.00010 -0.00004 4.70863 R23 4.70503 0.00000 0.00028 0.00022 0.00050 4.70552 R24 4.75932 0.00002 0.00018 0.00034 0.00052 4.75984 R25 4.87514 -0.00004 -0.00023 -0.00014 -0.00037 4.87477 R26 2.57316 -0.00003 0.00002 -0.00002 0.00000 2.57316 R27 2.57304 0.00000 -0.00002 0.00001 -0.00001 2.57303 R28 2.65234 0.00003 -0.00001 0.00002 0.00001 2.65235 R29 2.05193 0.00001 0.00000 0.00000 0.00001 2.05194 R30 2.65235 -0.00001 0.00002 -0.00001 0.00000 2.65236 R31 2.05177 0.00000 0.00000 0.00000 0.00001 2.05178 R32 2.66073 -0.00001 0.00001 -0.00002 0.00000 2.66073 R33 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R34 2.66056 0.00000 -0.00002 0.00001 -0.00001 2.66055 R35 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R36 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A1 1.38127 0.00000 -0.00014 -0.00018 -0.00032 1.38095 A2 2.67377 0.00000 0.00083 -0.00046 0.00036 2.67413 A3 1.03435 0.00000 -0.00009 -0.00018 -0.00027 1.03408 A4 2.35290 0.00000 0.00087 0.00040 0.00128 2.35417 A5 2.19289 0.00000 -0.00020 0.00066 0.00047 2.19336 A6 2.56180 0.00000 -0.00105 0.00029 -0.00076 2.56104 A7 1.37187 -0.00001 0.00000 -0.00007 -0.00007 1.37180 A8 1.01735 0.00000 0.00018 0.00006 0.00025 1.01760 A9 1.76170 0.00000 0.00003 -0.00013 -0.00010 1.76160 A10 1.62816 0.00000 -0.00006 0.00018 0.00012 1.62828 A11 1.44965 0.00000 0.00000 0.00017 0.00017 1.44982 A12 1.07496 0.00001 0.00010 0.00008 0.00019 1.07515 A13 1.69220 0.00001 0.00009 0.00011 0.00020 1.69240 A14 2.24268 0.00000 0.00006 -0.00004 0.00002 2.24270 A15 2.02020 0.00001 0.00012 0.00028 0.00040 2.02060 A16 1.74097 0.00001 0.00022 0.00025 0.00047 1.74144 A17 1.07503 0.00000 0.00011 0.00001 0.00012 1.07514 A18 1.43664 0.00001 0.00026 0.00003 0.00029 1.43693 A19 2.64789 0.00001 0.00008 0.00027 0.00034 2.64823 A20 1.96331 0.00000 0.00012 0.00012 0.00024 1.96354 A21 2.05449 0.00000 0.00009 -0.00018 -0.00010 2.05439 A22 1.69024 0.00000 0.00007 -0.00022 -0.00016 1.69008 A23 1.97360 0.00000 -0.00016 -0.00011 -0.00026 1.97334 A24 2.10399 -0.00001 0.00017 -0.00016 0.00001 2.10399 A25 2.20950 0.00000 0.00011 0.00034 0.00045 2.20995 A26 1.74892 0.00000 0.00007 -0.00001 0.00006 1.74898 A27 1.46477 -0.00001 -0.00017 0.00009 -0.00009 1.46468 A28 1.10344 0.00000 0.00006 -0.00016 -0.00010 1.10334 A29 2.72324 -0.00001 -0.00003 0.00015 0.00011 2.72335 A30 2.05936 -0.00001 0.00011 -0.00021 -0.00010 2.05926 A31 2.04280 -0.00001 -0.00007 -0.00025 -0.00032 2.04248 A32 1.70401 0.00000 -0.00019 0.00002 -0.00017 1.70384 A33 2.03524 0.00000 0.00015 0.00021 0.00035 2.03559 A34 1.75578 0.00000 0.00000 -0.00021 -0.00020 1.75557 A35 1.67720 -0.00001 0.00009 -0.00029 -0.00020 1.67700 A36 1.71705 -0.00001 -0.00008 -0.00016 -0.00024 1.71681 A37 1.07749 0.00000 -0.00003 -0.00012 -0.00015 1.07734 A38 1.43494 0.00000 0.00023 -0.00010 0.00013 1.43507 A39 2.09527 -0.00001 -0.00006 -0.00029 -0.00035 2.09492 A40 2.48428 0.00001 0.00013 0.00013 0.00026 2.48454 A41 2.02701 0.00001 0.00006 -0.00001 0.00005 2.02706 A42 2.01924 0.00000 -0.00017 -0.00004 -0.00020 2.01904 A43 1.70150 0.00000 0.00025 -0.00022 0.00002 1.70153 A44 2.02919 0.00000 -0.00023 -0.00001 -0.00023 2.02895 A45 2.54516 -0.00001 -0.00029 -0.00020 -0.00049 2.54467 A46 2.01808 -0.00001 -0.00035 0.00000 -0.00036 2.01773 A47 2.04420 0.00000 -0.00006 0.00006 0.00000 2.04420 A48 1.69397 -0.00001 -0.00023 -0.00007 -0.00031 1.69366 A49 2.10066 0.00002 -0.00020 0.00008 -0.00012 2.10054 A50 2.10870 -0.00003 0.00021 -0.00009 0.00011 2.10881 A51 2.07378 0.00001 -0.00001 0.00002 0.00001 2.07379 A52 2.13326 -0.00001 0.00000 -0.00001 -0.00001 2.13324 A53 2.03005 0.00001 -0.00001 0.00001 0.00000 2.03005 A54 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 A55 2.13355 0.00000 0.00001 -0.00001 0.00000 2.13355 A56 2.03061 0.00000 0.00004 -0.00001 0.00003 2.03064 A57 2.11903 0.00000 -0.00005 0.00002 -0.00003 2.11899 A58 2.07556 0.00000 0.00001 0.00000 0.00000 2.07556 A59 2.09044 0.00000 0.00000 -0.00001 -0.00001 2.09044 A60 2.11718 0.00000 -0.00001 0.00001 0.00001 2.11719 A61 2.07534 -0.00001 0.00000 -0.00001 -0.00001 2.07533 A62 2.09038 0.00001 -0.00001 0.00002 0.00001 2.09039 A63 2.11746 0.00000 0.00001 -0.00001 0.00000 2.11746 A64 2.07488 0.00001 -0.00001 0.00001 0.00001 2.07489 A65 2.10404 0.00000 -0.00001 0.00001 0.00000 2.10404 A66 2.10426 -0.00001 0.00002 -0.00002 0.00000 2.10426 D1 -0.90083 0.00000 -0.00009 -0.00029 -0.00038 -0.90121 D2 0.34722 -0.00001 -0.00018 -0.00017 -0.00035 0.34687 D3 2.60007 0.00000 -0.00224 -0.00066 -0.00290 2.59717 D4 -2.43506 -0.00001 -0.00233 -0.00054 -0.00287 -2.43793 D5 0.28627 -0.00001 0.00009 -0.00100 -0.00091 0.28536 D6 -0.98809 0.00000 0.00015 -0.00035 -0.00020 -0.98829 D7 -2.18115 -0.00001 0.00142 -0.00139 0.00003 -2.18112 D8 2.82768 0.00001 0.00148 -0.00073 0.00075 2.82842 D9 -0.65778 0.00001 0.00011 0.00026 0.00037 -0.65741 D10 0.39159 0.00001 0.00024 0.00016 0.00040 0.39200 D11 2.28744 0.00001 0.00161 0.00018 0.00178 2.28922 D12 -2.94638 0.00001 0.00174 0.00008 0.00181 -2.94456 D13 1.43365 0.00001 -0.00003 0.00029 0.00026 1.43391 D14 0.11352 0.00001 -0.00017 0.00075 0.00058 0.11409 D15 -2.64931 0.00000 0.00108 0.00089 0.00196 -2.64735 D16 2.31374 0.00000 0.00094 0.00135 0.00228 2.31602 D17 -2.57387 0.00000 0.00130 0.00228 0.00358 -2.57030 D18 0.55768 0.00000 0.00120 0.00252 0.00372 0.56140 D19 1.90814 0.00000 -0.00164 0.00226 0.00062 1.90875 D20 -1.24350 0.00000 -0.00174 0.00250 0.00076 -1.24274 D21 1.00661 0.00000 -0.00147 0.00203 0.00056 1.00717 D22 -2.14502 0.00000 -0.00157 0.00227 0.00070 -2.14432 D23 0.13395 0.00000 -0.00159 0.00157 -0.00002 0.13393 D24 -3.01768 0.00001 -0.00169 0.00181 0.00012 -3.01756 D25 -0.52608 -0.00001 0.00009 -0.00055 -0.00046 -0.52654 D26 0.47523 0.00000 0.00008 -0.00029 -0.00022 0.47501 D27 0.24154 0.00001 0.00005 0.00035 0.00039 0.24194 D28 -0.97898 0.00000 -0.00020 0.00010 -0.00011 -0.97909 D29 0.01767 0.00000 -0.00024 0.00008 -0.00017 0.01751 D30 -1.01930 -0.00001 -0.00007 0.00007 -0.00001 -1.01931 D31 1.52911 0.00000 -0.00029 0.00000 -0.00030 1.52881 D32 0.27557 0.00000 -0.00010 -0.00004 -0.00014 0.27543 D33 -0.80519 0.00001 0.00021 0.00018 0.00039 -0.80480 D34 0.20273 0.00001 0.00022 -0.00003 0.00019 0.20292 D35 0.26576 0.00000 0.00015 0.00019 0.00034 0.26610 D36 1.27369 0.00000 0.00017 -0.00003 0.00014 1.27382 D37 1.78502 0.00001 -0.00002 0.00073 0.00071 1.78573 D38 0.61781 0.00001 -0.00007 0.00061 0.00053 0.61834 D39 1.13507 0.00000 -0.00011 0.00052 0.00042 1.13548 D40 -0.03215 0.00000 -0.00015 0.00040 0.00025 -0.03190 D41 -2.02533 -0.00001 -0.00005 -0.00005 -0.00011 -2.02544 D42 0.09756 0.00000 -0.00028 0.00020 -0.00008 0.09749 D43 -1.29953 -0.00001 -0.00008 -0.00021 -0.00029 -1.29982 D44 0.82336 0.00000 -0.00030 0.00005 -0.00025 0.82310 D45 -0.25429 0.00000 -0.00007 -0.00021 -0.00028 -0.25456 D46 -1.46064 0.00001 0.00043 -0.00015 0.00027 -1.46036 D47 0.63579 0.00000 0.00002 -0.00032 -0.00029 0.63550 D48 -0.57056 0.00000 0.00052 -0.00026 0.00026 -0.57030 D49 0.55878 0.00000 -0.00004 -0.00023 -0.00027 0.55851 D50 -0.63046 -0.00001 -0.00011 -0.00013 -0.00024 -0.63071 D51 -0.26217 0.00000 -0.00017 -0.00017 -0.00033 -0.26250 D52 -1.45141 -0.00001 -0.00024 -0.00007 -0.00030 -1.45172 D53 -1.15271 0.00000 -0.00015 0.00051 0.00036 -1.15235 D54 0.13058 -0.00001 -0.00012 -0.00010 -0.00022 0.13036 D55 -0.43426 0.00001 -0.00001 0.00082 0.00081 -0.43345 D56 0.84903 0.00000 0.00003 0.00021 0.00023 0.84926 D57 1.95581 0.00000 0.00003 -0.00030 -0.00026 1.95555 D58 1.25018 -0.00001 -0.00010 -0.00011 -0.00020 1.24997 D59 0.74048 0.00000 0.00005 -0.00008 -0.00004 0.74045 D60 0.03485 0.00000 -0.00008 0.00010 0.00002 0.03487 D61 0.25794 0.00000 0.00006 0.00021 0.00027 0.25821 D62 1.31101 0.00000 -0.00006 0.00020 0.00014 1.31116 D63 -0.86619 0.00000 0.00004 0.00002 0.00006 -0.86614 D64 0.18688 0.00000 -0.00008 0.00001 -0.00007 0.18681 D65 -1.00798 0.00001 0.00024 0.00008 0.00032 -1.00766 D66 -0.18602 0.00000 0.00031 -0.00010 0.00022 -0.18580 D67 0.05688 0.00001 0.00012 0.00015 0.00027 0.05715 D68 0.87884 0.00000 0.00020 -0.00003 0.00016 0.87900 D69 2.38899 0.00000 0.00000 0.00038 0.00037 2.38937 D70 0.59705 0.00001 -0.00019 0.00002 -0.00018 0.59687 D71 0.59713 0.00000 -0.00013 0.00030 0.00017 0.59730 D72 -1.19481 0.00000 -0.00032 -0.00006 -0.00038 -1.19519 D73 -0.59050 0.00000 0.00018 -0.00044 -0.00026 -0.59075 D74 0.64174 -0.00001 -0.00010 -0.00048 -0.00058 0.64116 D75 -1.46437 0.00001 0.00027 -0.00024 0.00004 -1.46434 D76 -0.23214 0.00000 0.00000 -0.00028 -0.00028 -0.23242 D77 -0.87224 -0.00001 -0.00028 0.00005 -0.00023 -0.87247 D78 0.17024 0.00000 -0.00009 0.00003 -0.00006 0.17017 D79 0.23047 0.00000 -0.00006 0.00024 0.00019 0.23066 D80 1.27295 0.00001 0.00013 0.00023 0.00035 1.27330 D81 1.29514 -0.00001 -0.00007 0.00004 -0.00002 1.29512 D82 0.20728 0.00000 0.00019 0.00013 0.00032 0.20760 D83 0.23165 0.00000 0.00000 0.00029 0.00029 0.23194 D84 -0.85621 0.00001 0.00026 0.00038 0.00063 -0.85558 D85 -0.60851 0.00001 0.00027 -0.00005 0.00022 -0.60829 D86 0.60275 0.00001 0.00030 -0.00022 0.00008 0.60283 D87 -1.43852 0.00000 0.00003 -0.00007 -0.00004 -1.43856 D88 -0.22727 0.00000 0.00006 -0.00023 -0.00017 -0.22743 D89 -2.08954 0.00000 0.00018 0.00023 0.00041 -2.08913 D90 0.12345 -0.00001 -0.00047 0.00003 -0.00044 0.12301 D91 -1.38181 0.00001 0.00009 0.00014 0.00023 -1.38158 D92 0.83119 -0.00001 -0.00056 -0.00006 -0.00062 0.83056 D93 0.43916 0.00000 0.00024 -0.00055 -0.00031 0.43886 D94 -0.28504 0.00000 0.00025 -0.00069 -0.00045 -0.28549 D95 -0.42442 0.00000 0.00020 0.00007 0.00027 -0.42415 D96 -1.14863 0.00000 0.00020 -0.00007 0.00013 -1.14850 D97 3.13159 0.00000 -0.00009 0.00018 0.00009 3.13168 D98 -0.00987 0.00000 -0.00011 0.00021 0.00010 -0.00978 D99 -0.00016 0.00000 0.00000 -0.00005 -0.00005 -0.00021 D100 3.14156 0.00000 -0.00002 -0.00003 -0.00004 3.14152 D101 -3.13134 0.00000 0.00012 -0.00022 -0.00010 -3.13145 D102 0.01073 0.00000 0.00003 -0.00021 -0.00018 0.01055 D103 0.00036 0.00000 0.00002 0.00001 0.00004 0.00040 D104 -3.14075 0.00000 -0.00006 0.00003 -0.00004 -3.14079 D105 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00016 D106 3.14119 0.00000 0.00001 0.00001 0.00002 3.14120 D107 3.14127 0.00000 0.00002 0.00000 0.00002 3.14129 D108 -0.00055 0.00000 0.00003 -0.00002 0.00001 -0.00054 D109 -0.00020 0.00000 -0.00005 0.00005 -0.00001 -0.00021 D110 -3.14106 0.00000 -0.00004 0.00000 -0.00004 -3.14110 D111 3.14088 0.00000 0.00004 0.00003 0.00008 3.14096 D112 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00006 D113 0.00034 0.00000 -0.00003 0.00003 0.00001 0.00034 D114 -3.14149 0.00000 0.00002 0.00000 0.00001 -3.14148 D115 -3.14103 0.00000 -0.00004 0.00006 0.00002 -3.14101 D116 0.00032 0.00000 0.00001 0.00002 0.00003 0.00035 D117 -0.00015 0.00000 0.00005 -0.00007 -0.00002 -0.00017 D118 -3.14151 0.00000 0.00001 -0.00003 -0.00002 -3.14153 D119 3.14070 0.00000 0.00005 -0.00003 0.00002 3.14072 D120 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005371 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-1.731042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 19:04:06 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.361527 -0.498514 -0.060555 2 29 0 -0.618042 0.598491 6.444920 3 29 0 1.856135 -1.318266 3.985666 4 29 0 -1.574421 1.168622 4.251268 5